ergo →
3.3.1-2 →
armhf → 2013-11-25 07:16:47
sbuild (Debian sbuild) 0.63.2 (18 Aug 2012) on bm-wb-01
╔══════════════════════════════════════════════════════════════════════════════╗
║ ergo 3.3.1-2 (armhf) 25 Nov 2013 05:58 ║
╚══════════════════════════════════════════════════════════════════════════════╝
Package: ergo
Version: 3.3.1-2
Source Version: 3.3.1-2
Distribution: jessie-staging
Machine Architecture: armhf
Host Architecture: armhf
Build Architecture: armhf
I: NOTICE: Log filtering will replace 'build/ergo-VdeXVp/ergo-3.3.1' with '«PKGBUILDDIR»'
I: NOTICE: Log filtering will replace 'build/ergo-VdeXVp' with '«BUILDDIR»'
I: NOTICE: Log filtering will replace 'var/lib/schroot/mount/jessie-staging-armhf-sbuild-78a0b8e9-a1d7-4009-bf50-ee6cbf81b813' with '«CHROOT»'
┌──────────────────────────────────────────────────────────────────────────────┐
│ Update chroot │
└──────────────────────────────────────────────────────────────────────────────┘
Get:1 http://172.17.0.1 jessie-staging InRelease [11.3 kB]
Get:2 http://172.17.0.1 jessie-staging/main Sources [7040 kB]
Get:3 http://172.17.0.1 jessie-staging/main armhf Packages [8170 kB]
Ign http://172.17.0.1 jessie-staging/main Translation-en
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Reading package lists...
┌──────────────────────────────────────────────────────────────────────────────┐
│ Fetch source files │
└──────────────────────────────────────────────────────────────────────────────┘
Check APT
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Checking available source versions...
Download source files with APT
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Reading package lists...
Building dependency tree...
Reading state information...
NOTICE: 'ergo' packaging is maintained in the 'Svn' version control system at:
svn://anonscm.debian.org/debichem/unstable/ergo/
Need to get 3063 kB of source archives.
Get:1 http://172.17.0.1/private/ jessie-staging/main ergo 3.3.1-2 (dsc) [1302 B]
Get:2 http://172.17.0.1/private/ jessie-staging/main ergo 3.3.1-2 (tar) [3058 kB]
Get:3 http://172.17.0.1/private/ jessie-staging/main ergo 3.3.1-2 (diff) [3446 B]
Fetched 3063 kB in 0s (4673 kB/s)
Download complete and in download only mode
Check arch
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Merged Build-Depends: build-essential, fakeroot
Filtered Build-Depends: build-essential, fakeroot
dpkg-deb: building package `sbuild-build-depends-core-dummy' in `/«BUILDDIR»/resolver-qEgZHi/apt_archive/sbuild-build-depends-core-dummy.deb'.
OK
Reading package lists...
┌──────────────────────────────────────────────────────────────────────────────┐
│ Install core build dependencies (apt-based resolver) │
└──────────────────────────────────────────────────────────────────────────────┘
Installing build dependencies
Reading package lists...
Building dependency tree...
Reading state information...
The following NEW packages will be installed:
sbuild-build-depends-core-dummy
debconf: delaying package configuration, since apt-utils is not installed
0 upgraded, 1 newly installed, 0 to remove and 10 not upgraded.
Need to get 0 B/704 B of archives.
After this operation, 0 B of additional disk space will be used.
Selecting previously unselected package sbuild-build-depends-core-dummy.
(Reading database ... 11477 files and directories currently installed.)
Unpacking sbuild-build-depends-core-dummy (from .../sbuild-build-depends-core-dummy.deb) ...
Setting up sbuild-build-depends-core-dummy (0.invalid.0) ...
Merged Build-Depends: base-files, base-passwd, bash, bsdutils, coreutils, dash, debianutils, diffutils, dpkg, e2fsprogs, findutils, grep, gzip, hostname, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, sysvinit, sysvinit-utils, tar, util-linux, libc6-dev | libc-dev, gcc (>= 4:4.4.3), g++ (>= 4:4.4.3), make, dpkg-dev (>= 1.13.5), autotools-dev (>> 20100122.1~), bc, debhelper (>= 7.0.50~), libatlas-base-dev, libblas-dev, liblapack-dev
Filtered Build-Depends: base-files, base-passwd, bash, bsdutils, coreutils, dash, debianutils, diffutils, dpkg, e2fsprogs, findutils, grep, gzip, hostname, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, sysvinit, sysvinit-utils, tar, util-linux, libc6-dev, gcc (>= 4:4.4.3), g++ (>= 4:4.4.3), make, dpkg-dev (>= 1.13.5), autotools-dev (>> 20100122.1~), bc, debhelper (>= 7.0.50~), libatlas-base-dev, libblas-dev, liblapack-dev
dpkg-deb: building package `sbuild-build-depends-ergo-dummy' in `/«BUILDDIR»/resolver-Fr9GwJ/apt_archive/sbuild-build-depends-ergo-dummy.deb'.
OK
Reading package lists...
┌──────────────────────────────────────────────────────────────────────────────┐
│ Install ergo build dependencies (apt-based resolver) │
└──────────────────────────────────────────────────────────────────────────────┘
Installing build dependencies
Reading package lists...
Building dependency tree...
Reading state information...
The following extra packages will be installed:
autotools-dev bc bsdmainutils debhelper file gettext gettext-base groff-base
install-info intltool-debian libasprintf0c2 libatlas-base-dev libatlas-dev
libatlas3-base libblas-dev libblas3 libcroco3 libffi6 libgfortran3
libglib2.0-0 liblapack-dev liblapack3 libmagic1 libpipeline1 libunistring0
libxml2 man-db po-debconf
Suggested packages:
wamerican wordlist whois vacation dh-make gettext-doc groff libblas-doc
liblapack-doc less www-browser libmail-box-perl
Recommended packages:
curl wget lynx-cur autopoint libasprintf-dev libgettextpo-dev
libglib2.0-data shared-mime-info xml-core libmail-sendmail-perl
The following NEW packages will be installed:
autotools-dev bc bsdmainutils debhelper file gettext gettext-base groff-base
install-info intltool-debian libasprintf0c2 libatlas-base-dev libatlas-dev
libatlas3-base libblas-dev libblas3 libcroco3 libffi6 libgfortran3
libglib2.0-0 liblapack-dev liblapack3 libmagic1 libpipeline1 libunistring0
libxml2 man-db po-debconf sbuild-build-depends-ergo-dummy
0 upgraded, 29 newly installed, 0 to remove and 10 not upgraded.
Need to get 25.4 MB/25.4 MB of archives.
After this operation, 71.0 MB of additional disk space will be used.
Get:1 http://172.17.0.1/private/ jessie-staging/main install-info armhf 5.2.0.dfsg.1-1 [195 kB]
Get:2 http://172.17.0.1/private/ jessie-staging/main libpipeline1 armhf 1.2.4-1 [36.9 kB]
Get:3 http://172.17.0.1/private/ jessie-staging/main groff-base armhf 1.22.2-3 [666 kB]
Get:4 http://172.17.0.1/private/ jessie-staging/main bsdmainutils armhf 9.0.5 [206 kB]
Get:5 http://172.17.0.1/private/ jessie-staging/main man-db armhf 2.6.5-2 [949 kB]
Get:6 http://172.17.0.1/private/ jessie-staging/main libasprintf0c2 armhf 0.18.3.1-1 [29.4 kB]
Get:7 http://172.17.0.1/private/ jessie-staging/main libmagic1 armhf 1:5.14-2 [213 kB]
Get:8 http://172.17.0.1/private/ jessie-staging/main libxml2 armhf 2.9.1+dfsg1-3 [836 kB]
Get:9 http://172.17.0.1/private/ jessie-staging/main libffi6 armhf 3.0.13-4 [19.8 kB]
Get:10 http://172.17.0.1/private/ jessie-staging/main libglib2.0-0 armhf 2.36.4-1 [1907 kB]
Get:11 http://172.17.0.1/private/ jessie-staging/main libcroco3 armhf 0.6.8-2 [119 kB]
Get:12 http://172.17.0.1/private/ jessie-staging/main libgfortran3 armhf 4.8.2-1+rpi1 [226 kB]
Get:13 http://172.17.0.1/private/ jessie-staging/main libunistring0 armhf 0.9.3-5 [408 kB]
Get:14 http://172.17.0.1/private/ jessie-staging/main bc armhf 1.06.95-8 [106 kB]
Get:15 http://172.17.0.1/private/ jessie-staging/main file armhf 1:5.14-2 [53.8 kB]
Get:16 http://172.17.0.1/private/ jessie-staging/main gettext-base armhf 0.18.3.1-1 [136 kB]
Get:17 http://172.17.0.1/private/ jessie-staging/main autotools-dev all 20130810.1 [69.6 kB]
Get:18 http://172.17.0.1/private/ jessie-staging/main gettext armhf 0.18.3.1-1 [1837 kB]
Get:19 http://172.17.0.1/private/ jessie-staging/main intltool-debian all 0.35.0+20060710.1 [29.8 kB]
Get:20 http://172.17.0.1/private/ jessie-staging/main po-debconf all 1.0.16+nmu2 [223 kB]
Get:21 http://172.17.0.1/private/ jessie-staging/main debhelper all 9.20131110 [687 kB]
Get:22 http://172.17.0.1/private/ jessie-staging/main libatlas3-base armhf 3.8.4-9.1 [5079 kB]
Get:23 http://172.17.0.1/private/ jessie-staging/main libblas3 armhf 1.2.20110419-7 [186 kB]
Get:24 http://172.17.0.1/private/ jessie-staging/main libblas-dev armhf 1.2.20110419-7 [201 kB]
Get:25 http://172.17.0.1/private/ jessie-staging/main libatlas-dev all 3.10.1-2 [78.8 kB]
Get:26 http://172.17.0.1/private/ jessie-staging/main libatlas-base-dev armhf 3.8.4-9.1 [5999 kB]
Get:27 http://172.17.0.1/private/ jessie-staging/main liblapack3 armhf 3.4.2+dfsg-4 [2288 kB]
Get:28 http://172.17.0.1/private/ jessie-staging/main liblapack-dev armhf 3.4.2+dfsg-4 [2564 kB]
debconf: delaying package configuration, since apt-utils is not installed
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Unpacking sbuild-build-depends-ergo-dummy (from .../sbuild-build-depends-ergo-dummy.deb) ...
Processing triggers for install-info ...
Setting up libpipeline1:armhf (1.2.4-1) ...
Setting up groff-base (1.22.2-3) ...
Setting up bsdmainutils (9.0.5) ...
update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode
update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode
Setting up man-db (2.6.5-2) ...
Not building database; man-db/auto-update is not 'true'.
Setting up libasprintf0c2:armhf (0.18.3.1-1) ...
Setting up libmagic1:armhf (1:5.14-2) ...
Setting up libxml2:armhf (2.9.1+dfsg1-3) ...
Setting up libffi6:armhf (3.0.13-4) ...
Setting up libglib2.0-0:armhf (2.36.4-1) ...
No schema files found: doing nothing.
Setting up libcroco3:armhf (0.6.8-2) ...
Setting up libgfortran3:armhf (4.8.2-1+rpi1) ...
Setting up libunistring0:armhf (0.9.3-5) ...
Setting up bc (1.06.95-8) ...
Setting up file (1:5.14-2) ...
Setting up gettext-base (0.18.3.1-1) ...
Setting up autotools-dev (20130810.1) ...
Setting up gettext (0.18.3.1-1) ...
Setting up intltool-debian (0.35.0+20060710.1) ...
Setting up po-debconf (1.0.16+nmu2) ...
Setting up debhelper (9.20131110) ...
Setting up libatlas3-base (3.8.4-9.1) ...
update-alternatives: using /usr/lib/atlas-base/atlas/libblas.so.3 to provide /usr/lib/libblas.so.3 (libblas.so.3) in auto mode
update-alternatives: using /usr/lib/atlas-base/atlas/liblapack.so.3 to provide /usr/lib/liblapack.so.3 (liblapack.so.3) in auto mode
Setting up libblas3 (1.2.20110419-7) ...
Setting up libblas-dev (1.2.20110419-7) ...
update-alternatives: using /usr/lib/libblas/libblas.so to provide /usr/lib/libblas.so (libblas.so) in auto mode
Setting up libatlas-dev (3.10.1-2) ...
Setting up libatlas-base-dev (3.8.4-9.1) ...
update-alternatives: using /usr/lib/atlas-base/atlas/libblas.so to provide /usr/lib/libblas.so (libblas.so) in auto mode
update-alternatives: using /usr/lib/atlas-base/atlas/liblapack.so to provide /usr/lib/liblapack.so (liblapack.so) in auto mode
Setting up liblapack3 (3.4.2+dfsg-4) ...
update-alternatives: using /usr/lib/lapack/liblapack.so.3 to provide /usr/lib/liblapack.so.3 (liblapack.so.3) in auto mode
Setting up liblapack-dev (3.4.2+dfsg-4) ...
update-alternatives: using /usr/lib/lapack/liblapack.so to provide /usr/lib/liblapack.so (liblapack.so) in auto mode
Setting up sbuild-build-depends-ergo-dummy (0.invalid.0) ...
Processing triggers for libc-bin ...
┌──────────────────────────────────────────────────────────────────────────────┐
│ Build environment │
└──────────────────────────────────────────────────────────────────────────────┘
Kernel: Linux 3.11.0-armv7-x13 armhf (armv7l)
Toolchain package versions: binutils_2.23.90.20131017-1 dpkg-dev_1.16.12 g++-4.8_4.8.2-1+rpi1 gcc-4.8_4.8.2-1+rpi1 libc6-dev_2.17-93 libstdc++-4.8-dev_4.8.2-1+rpi1 libstdc++6_4.8.2-1+rpi1 linux-libc-dev_3.10.1-1+rpi1+b2
Package versions: apt_0.9.12.1+rpi1 autotools-dev_20130810.1 base-files_7.2+rpi1 base-passwd_3.5.28 bash_4.2+dfsg-1 bc_1.06.95-8 binutils_2.23.90.20131017-1 bsdmainutils_9.0.5 bsdutils_1:2.20.1-5.5 build-essential_11.6 bzip2_1.0.6-5 coreutils_8.21-1 cpio_2.11+dfsg-1 cpp_4:4.8.1-3 cpp-4.8_4.8.2-1+rpi1 dash_0.5.7-3 debconf_1.5.51 debconf-i18n_1.5.51 debfoster_2.7-1.2 debhelper_9.20131110 debianutils_4.4 diffutils_1:3.3-1 dpkg_1.16.12 dpkg-dev_1.16.12 e2fslibs_1.42.8-1 e2fsprogs_1.42.8-1 fakeroot_1.18.4-2 file_1:5.14-2 findutils_4.4.2-6 g++_4:4.8.1-3 g++-4.8_4.8.2-1+rpi1 gcc_4:4.8.1-3 gcc-4.5-base_4.5.3-12+rpi1 gcc-4.6-base_4.6.4-4+rpi1 gcc-4.7-base_4.7.3-4+rpi1 gcc-4.8_4.8.2-1+rpi1 gcc-4.8-base_4.8.2-1+rpi1 gettext_0.18.3.1-1 gettext-base_0.18.3.1-1 gnupg_1.4.15-1.1 gpgv_1.4.15-1.1 grep_2.14-4 groff-base_1.22.2-3 gzip_1.6-2 hostname_3.14 initramfs-tools_0.114 initscripts_2.88dsf-43 insserv_1.14.0-5 install-info_5.2.0.dfsg.1-1 intltool-debian_0.35.0+20060710.1 klibc-utils_2.0.1-3.1+rpi1 kmod_9-3 libacl1_2.2.52-1 libapt-pkg4.12_0.9.12.1+rpi1 libasan0_4.8.2-1+rpi1 libasprintf0c2_0.18.3.1-1 libatlas-base-dev_3.8.4-9.1 libatlas-dev_3.10.1-2 libatlas3-base_3.8.4-9.1 libatomic1_4.8.2-1+rpi1 libattr1_1:2.4.47-1 libblas-dev_1.2.20110419-7 libblas3_1.2.20110419-7 libblkid1_2.20.1-5.5 libbz2-1.0_1.0.6-5 libc-bin_2.17-93 libc-dev-bin_2.17-93 libc6_2.17-93 libc6-dev_2.17-93 libcap2_1:2.22-1.2 libcloog-isl4_0.18.1-1 libcomerr2_1.42.8-1 libcroco3_0.6.8-2 libdb5.1_5.1.29-6 libdbus-1-3_1.6.18-1 libdpkg-perl_1.16.12 libffi6_3.0.13-4 libgc1c2_1:7.2d-5 libgcc-4.8-dev_4.8.2-1+rpi1 libgcc1_1:4.8.2-1+rpi1 libgdbm3_1.8.3-12 libgfortran3_4.8.2-1+rpi1 libglib2.0-0_2.36.4-1 libgmp10_2:5.1.2+dfsg-3 libgomp1_4.8.2-1+rpi1 libisl10_0.12.1-1 libklibc_2.0.1-3.1+rpi1 libkmod2_9-3 liblapack-dev_3.4.2+dfsg-4 liblapack3_3.4.2+dfsg-4 liblocale-gettext-perl_1.05-7+b3 liblzma5_5.1.1alpha+20120614-2 libmagic1_1:5.14-2 libmount1_2.20.1-5.5 libmpc3_1.0.1-1 libmpfr4_3.1.2-1 libncurses5_5.9+20130608-1 libncursesw5_5.9+20130608-1 libnih-dbus1_1.0.3-4.1+b1 libnih1_1.0.3-4.1+b1 libpam-modules_1.1.3-9 libpam-modules-bin_1.1.3-9 libpam-runtime_1.1.3-9 libpam0g_1.1.3-9 libpcre3_1:8.31-2 libpipeline1_1.2.4-1 libprocps0_1:3.3.4-2 libreadline6_6.2+dfsg-0.1 libselinux1_2.1.13-3+rpi1 libsemanage-common_2.1.10-3+rpi1 libsemanage1_2.1.10-3+rpi1 libsepol1_2.1.9-2 libslang2_2.2.4-15 libss2_1.42.8-1 libstdc++-4.8-dev_4.8.2-1+rpi1 libstdc++6_4.8.2-1+rpi1 libtext-charwidth-perl_0.04-7+b3 libtext-iconv-perl_1.7-5+b3 libtext-wrapi18n-perl_0.06-7 libtimedate-perl_1.2000-1 libtinfo5_5.9+20130608-1 libudev1_204-5 libunistring0_0.9.3-5 libusb-0.1-4_2:0.1.12-23.2 libustr-1.0-1_1.0.4-3 libuuid1_2.20.1-5.5 libxml2_2.9.1+dfsg1-3 linux-libc-dev_3.10.1-1+rpi1+b2 login_1:4.1.5.1-1 lsb-base_4.1+Debian12+rpi1 make_3.81-8.2 makedev_2.3.1-93 man-db_2.6.5-2 mawk_1.3.3-17 mount_2.20.1-5.5 mountall_2.52 multiarch-support_2.17-93 ncurses-base_5.9+20130608-1 ncurses-bin_5.9+20130608-1 passwd_1:4.1.5.1-1 patch_2.7.1-3 perl_5.18.1-4 perl-base_5.18.1-4 perl-modules_5.18.1-4 plymouth_0.8.8-6+deb8u3 po-debconf_1.0.16+nmu2 procps_1:3.3.4-2 raspbian-archive-keyring_20120528.2 readline-common_6.2+dfsg-0.1 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-ergo-dummy_0.invalid.0 sed_4.2.2-2 sensible-utils_0.0.9 sysv-rc_2.88dsf-43 sysvinit_2.88dsf-43 sysvinit-utils_2.88dsf-43 tar_1.26+dfsg-8 tzdata_2013d-1 udev_204-5 util-linux_2.20.1-5.5 xz-utils_5.1.1alpha+20120614-2 zlib1g_1:1.2.8.dfsg-1
┌──────────────────────────────────────────────────────────────────────────────┐
│ Build │
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Unpack source
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gpgv: keyblock resource `/sbuild-nonexistent/.gnupg/trustedkeys.gpg': file open error
gpgv: Signature made Sat Oct 26 10:04:50 2013 UTC using DSA key ID 9ED101BF
gpgv: Can't check signature: public key not found
dpkg-source: warning: failed to verify signature on ./ergo_3.3.1-2.dsc
dpkg-source: info: extracting ergo in ergo-3.3.1
dpkg-source: info: unpacking ergo_3.3.1.orig.tar.gz
dpkg-source: info: unpacking ergo_3.3.1-2.debian.tar.gz
dpkg-source: info: applying basis_skip_makefiles.patch
dpkg-source: info: applying integrals_hermite_mips.patch
Check disc space
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Sufficient free space for build
User Environment
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APT_CONFIG=/var/lib/sbuild/apt.conf
DEB_BUILD_OPTIONS=parallel=4
HOME=/sbuild-nonexistent
LANG=en_GB.UTF-8
LC_ALL=POSIX
LOGNAME=root
MAIL=/var/mail/root
PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games
PWD=/root
SCHROOT_ALIAS_NAME=jessie-staging-armhf-sbuild
SCHROOT_CHROOT_NAME=jessie-staging-armhf-sbuild
SCHROOT_COMMAND=env
SCHROOT_GID=109
SCHROOT_GROUP=buildd
SCHROOT_SESSION_ID=jessie-staging-armhf-sbuild-78a0b8e9-a1d7-4009-bf50-ee6cbf81b813
SCHROOT_UID=104
SCHROOT_USER=buildd
SHELL=/bin/sh
SHLVL=1
SSH_CLIENT=172.17.0.6 52697 22
SSH_CONNECTION=172.17.0.6 52697 172.17.2.1 22
SSH_TTY=/dev/pts/1
TERM=xterm
USER=root
_=/etc/init.d/buildd
dpkg-buildpackage
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dpkg-buildpackage: source package ergo
dpkg-buildpackage: source version 3.3.1-2
dpkg-source --before-build ergo-3.3.1
dpkg-buildpackage: host architecture armhf
fakeroot debian/rules clean
dh clean --with autotools_dev --parallel
dh_testdir -O--parallel
dh_auto_clean -O--parallel
dh_autotools-dev_restoreconfig -O--parallel
dh_clean -O--parallel
debian/rules build-arch
dh build-arch --with autotools_dev --parallel
dh_testdir -a -O--parallel
dh_autotools-dev_updateconfig -a -O--parallel
dh_auto_configure -a -O--parallel
configure: WARNING: unrecognized options: --disable-maintainer-mode
checking for a BSD-compatible install... /usr/bin/install -c
checking whether build environment is sane... yes
checking for a thread-safe mkdir -p... /bin/mkdir -p
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checking for mawk... mawk
checking whether make sets $(MAKE)... yes
checking whether make supports nested variables... yes
checking which precision to use... DOUBLE
checking whether to use internal linear algebra template library... no
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checking whether the C compiler works... yes
checking for C compiler default output file name... a.out
checking for suffix of executables...
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checking for suffix of object files... o
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
checking for style of include used by make... GNU
checking dependency style of cc... none
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checking for 10.0 icpc bug... ok
configure: creating ./config.status
config.status: creating Makefile
config.status: creating source/Makefile
config.status: creating source/basisset/Makefile
config.status: creating source/ci/Makefile
config.status: creating source/dft/Makefile
config.status: creating source/electron_dynamics/Makefile
config.status: creating source/integrals/Makefile
config.status: creating source/matrix/Makefile
config.status: creating source/matrix/template_lapack/Makefile
config.status: creating source/matrix/template_lapack/blas/Makefile
config.status: creating source/matrix/template_lapack/lapack/Makefile
config.status: creating source/densfromf/Makefile
config.status: creating source/densfromf/purification/Makefile
config.status: creating source/scf/Makefile
config.status: creating source/tddft/Makefile
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config.status: creating source/utilities_cht/Makefile
config.status: creating basis/Makefile
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config.status: creating params/Makefile
config.status: creating mol/Makefile
config.status: creating test/Makefile
config.status: creating source/config.h
config.status: executing depfiles commands
configure: WARNING: unrecognized options: --disable-maintainer-mode
Selected precision : DOUBLE
Critical warnings : no
Linear Algebra Lib : ATLAS
dh_auto_build -a -O--parallel
make[1]: Entering directory `/«PKGBUILDDIR»'
Making all in source
make[2]: Entering directory `/«PKGBUILDDIR»/source'
make all-recursive
make[3]: Entering directory `/«PKGBUILDDIR»/source'
Making all in basisset
make[4]: Entering directory `/«PKGBUILDDIR»/source/basisset'
CXX basisinfo.o
CXX basisset.o
AR libbasisset.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/basisset'
Making all in ci
make[4]: Entering directory `/«PKGBUILDDIR»/source/ci'
CXX ci.o
AR libci.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/ci'
Making all in matrix
make[4]: Entering directory `/«PKGBUILDDIR»/source/matrix'
Making all in template_lapack
make[5]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
Making all in blas
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
CXX template_blas_basicmath.o
CXX template_blas_common.o
CXX template_blas_test.o
CXX template_blas_test_threaded.o
AR libtemplateblas.a
CXXLD templateblastest
CXXLD templateblastest_threaded
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
Making all in lapack
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
CXX template_lapack_common.o
CXX template_lapack_test.o
CXX template_lapack_test_threaded.o
AR libtemplatelapack.a
CXXLD templatelapacktest
CXXLD templatelapacktest_threaded
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[6]: Nothing to be done for `all-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[5]: Entering directory `/«PKGBUILDDIR»/source/matrix'
CXX SizesAndBlocks.o
CXX gblas.o
CXX FileWritable.o
CXX matInclude.o
CXX AllocatorManager.o
CXX allocate.o
CXX Memory_buffer_thread.o
CXX API_test.o
CXX testOmpFail.o
CXX bench.o
CXX bench_gemm_only.o
CXX blastime.o
CXX Perturb_Test.o
AR libmat.a
CXXLD omptest
CXXLD blastime
CXXLD perturbtest
CXXLD matbenchgemm
CXXLD matbench
CXXLD mattest
make[5]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
make[4]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
Making all in densfromf
make[4]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
Making all in purification
make[5]: Entering directory `/«PKGBUILDDIR»/source/densfromf/purification'
CXX test.o
CXXLD test
make[5]: Leaving directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[5]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
CXX densfromf_full.o
CXX densfromf_general.o
CXX densfromf_sparse.o
CXX puri_mmul_tests.o
CXX simple_purification.o
AR libdensfromf.a
make[5]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
make[4]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
Making all in dft
make[4]: Entering directory `/«PKGBUILDDIR»/source/dft'
CXX aos.o
CXX cubature_rules.o
CXX dft_common.o
CC fun-becke.o
CC fun-cam.o
CC fun-gga.o
CC fun-kt.o
CC fun-lb94.o
CC fun-lyp.o
CC fun-optx.o
CC fun-p86c.o
CC fun-pbec.o
CC fun-pbex.o
CC fun-pw86x.o
CC fun-pw91c.o
CC fun-pw91x.o
CC fun-pw92c.o
CC fun-pz81.o
CC fun-slater.o
CXX fun-tester.o
CC fun-vwn.o
CC functionals.o
CXX grid_atomic.o
CXX grid_hicu.o
CXX grid_reader.o
CXX grid_stream.o
CXX integrator.o
CXX lebedev_laikov.o
CXX lin_trans.o
CXX rho-mat.o
CXX sparse_matrix.o
CXX sparse_pattern.o
CXX xc_matrix.o
CXX xc_matrix_sparse.o
AR libdft.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/dft'
Making all in electron_dynamics
make[4]: Entering directory `/«PKGBUILDDIR»/source/electron_dynamics'
CXX tdhf_dynamics.o
AR libelectron_dynamics.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/electron_dynamics'
Making all in integrals
make[4]: Entering directory `/«PKGBUILDDIR»/source/integrals'
CXX basis_func_extent.o
CXX basis_func_extent_1el.o
CXX basis_func_pair_list.o
CXX basis_func_pair_list_1el.o
CXX box_system.o
CXX boysfunction.o
CXX densityfitting.o
CXX exponent_list.o
CXX hermite_conversion_explicit.o
CXX hermite_conversion_prep.o
CXX hermite_conversion_symb.o
CXX integral_info.o
CXX integrals_1el.o
CXX integrals_1el_kinetic.o
CXX integrals_1el_potential.o
CXX integrals_1el_single.o
CXX integrals_2el_boxed.o
CXX integrals_2el_coulomb.o
CXX integrals_2el_exchange.o
CXX integrals_2el_exchange_prep.o
CXX integrals_2el_explicit.o
CXX integrals_2el_layer.o
CXX integrals_2el_repeating.o
CXX integrals_2el_single.o
CXX integrals_2el_utils.o
CXX integrals_general.o
CXX integrals_hermite.o
CXX matrix_norm.o
CXX mm_limit_table.o
CXX monomial_info.o
CXX multipole.o
CXX operator_matrix.o
CXX organize_distrs.o
AR libintegrals.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/integrals'
Making all in scf
make[4]: Entering directory `/«PKGBUILDDIR»/source/scf'
CXX diis_general.o
CXX diis_restricted.o
CXX diis_unrestricted.o
CXX scf_utils.o
CXX SCF_general.o
CXX SCF_restricted.o
CXX SCF_unrestricted.o
CXX SCF_statistics.o
CXX scf.o
AR libscf.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/scf'
Making all in utilities
make[4]: Entering directory `/«PKGBUILDDIR»/source/utilities'
CXX integral_matrix_wrappers.o
CXX matrix_utilities.o
CXX density_description_file_2.o
CXX matrix_utilities_gao.o
CXX density_projection.o
CXX densitymanager.o
CC atom_labels.o
CXX xyz_file_parser.o
CXX molecule.o
AR libutilities.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/utilities'
Making all in utilities_basic
make[4]: Entering directory `/«PKGBUILDDIR»/source/utilities_basic'
CC barrier.o
CXX csr_matrix.o
CXX ergo_math.o
CXX machine_epsilon.o
CXX matrix_algebra.o
CXX memorymanag.o
CXX output.o
CXX solve_lin_eq_syst.o
CXX utilities.o
AR libutilities_basic.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/utilities_basic'
Making all in utilities_cht
make[4]: Entering directory `/«PKGBUILDDIR»/source/utilities_cht'
CXX BasisInfoStructChunk.o
CXX DistrBasisSetChunk.o
CXX IntegralInfoChunk.o
CXX CreateAtomCenteredBasisSet.o
CXX ComputeOverlapMatRecursive.o
CXX MoleculeChunk.o
CXX compute_overlap_task_implementations.o
CXX compute_overlap_mat_using_cht.o
AR libutilities_cht.a
make[4]: Leaving directory `/«PKGBUILDDIR»/source/utilities_cht'
Making all in .
make[4]: Entering directory `/«PKGBUILDDIR»/source'
CC ergo_input_processor.o
CC ergo_input_parser.o
CXX ergo_scripted.o
CXX slr.o
CXX fermi_contact.o
CXX bin2m.o
CXXLD bin2m
CXXLD fermi_contact
CXXLD ergo
make[4]: Leaving directory `/«PKGBUILDDIR»/source'
Making all in tddft
make[4]: Entering directory `/«PKGBUILDDIR»/source/tddft'
CXX tddft.o
CXX tddft_test.o
CXXLD tddft_test
make[4]: Leaving directory `/«PKGBUILDDIR»/source/tddft'
Making all in test
make[4]: Entering directory `/«PKGBUILDDIR»/source/test'
CXX basicmath_test.o
CXX lapack_test.o
CXX stream_test.o
CXX grid_test.o
CXX tmat_test.o
CXX cht_overlapmat_test.o
CXX cht_overlapmat_distr_test.o
CXX vmat_test.o
CXX mat_thread_test.o
CXX mat_performance_test.o
CXX jmat_test.o
CXX jmat_extrapolate_test.o
CXX kmat_test.o
CXX kmat_symm_test.o
CXX kmat_nosymm_test.o
CXX explicit_integral_test.o
CXX xcmat_test.o
CXX xcmat_sparse_test.o
CXX xcmat_nan_inf_test.o
CXX matmem_test.o
CXX mmul_simple_test.o
CXX mmul_simple_many_test.o
CXX mmul_rectangular_test.o
CXXLD basicmath_test
CXXLD lapack_test
CXXLD grid_test
CXXLD stream_test
CXXLD tmat_test
CXXLD cht_overlapmat_test
CXXLD cht_overlapmat_distr_test
CXXLD vmat_test
CXXLD mat_thread_test
CXXLD mat_performance_test
CXXLD jmat_test
CXXLD jmat_extrapolate_test
CXXLD kmat_test
CXXLD kmat_symm_test
CXXLD kmat_nosymm_test
CXXLD explicit_integral_test
CXXLD xcmat_test
CXXLD xcmat_sparse_test
CXXLD xcmat_nan_inf_test
CXXLD mmul_simple_test
CXXLD mmul_simple_many_test
CXXLD mmul_rectangular_test
CXXLD matmem_test
make[4]: Leaving directory `/«PKGBUILDDIR»/source/test'
make[3]: Leaving directory `/«PKGBUILDDIR»/source'
make[2]: Leaving directory `/«PKGBUILDDIR»/source'
Making all in basis
make[2]: Entering directory `/«PKGBUILDDIR»/basis'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/«PKGBUILDDIR»/basis'
Making all in params
make[2]: Entering directory `/«PKGBUILDDIR»/params'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/«PKGBUILDDIR»/params'
Making all in mol
make[2]: Entering directory `/«PKGBUILDDIR»/mol'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/«PKGBUILDDIR»/mol'
Making all in test
make[2]: Entering directory `/«PKGBUILDDIR»/test'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/«PKGBUILDDIR»/test'
Making all in documentation/source
make[2]: Entering directory `/«PKGBUILDDIR»/documentation/source'
make[2]: Nothing to be done for `all'.
make[2]: Leaving directory `/«PKGBUILDDIR»/documentation/source'
make[2]: Entering directory `/«PKGBUILDDIR»'
make[2]: Nothing to be done for `all-am'.
make[2]: Leaving directory `/«PKGBUILDDIR»'
make[1]: Leaving directory `/«PKGBUILDDIR»'
debian/rules override_dh_auto_test
make[1]: Entering directory `/«PKGBUILDDIR»'
dh_auto_test
make[2]: Entering directory `/«PKGBUILDDIR»'
Making check in source
make[3]: Entering directory `/«PKGBUILDDIR»/source'
make check-recursive
make[4]: Entering directory `/«PKGBUILDDIR»/source'
Making check in basisset
make[5]: Entering directory `/«PKGBUILDDIR»/source/basisset'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/basisset'
Making check in ci
make[5]: Entering directory `/«PKGBUILDDIR»/source/ci'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/ci'
Making check in matrix
make[5]: Entering directory `/«PKGBUILDDIR»/source/matrix'
Making check in template_lapack
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
Making check in blas
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
make check-TESTS
make[8]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
Testing template_blas
template_blas_nrm2 returned 1.41421
template_blas_gemm finished.
pi = 3.14159
pi = 3.141592653589793
template_blas test OK
Testing template_blas with threads
Thread 1089623136 finished OK.
Thread 1081234528 finished OK.
Thread 1083331680 finished OK.
Thread 1085428832 finished OK.
Thread 1087525984 finished OK.
Thread 1079137376 finished OK.
Thread 1093817440 finished OK.
Thread 1091720288 finished OK.
pi = 3.141592653589793
template_blas_test_threaded test ended OK.
template_blas with threads test OK
PASS: test.sh
=============
1 test passed
=============
make[8]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
Making check in lapack
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make check-TESTS
make[8]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
Testing template_lapack
template_blas_gemm finished.
calling template_lapack_spgst
calling template_lapack_tptri
calling template_lapack_sygv
calling template_lapack_trtri
testing template_lapack_gesv()..
OK
solution: -2 0.333333 3
template_lapack tests finished OK.
template_lapack test OK
Testing template_lapack with threads
Thread 1093653600 finished OK.
Thread 1083167840 finished OK.
Thread 1091556448 finished OK.
Thread 1087362144 finished OK.
Thread 1078973536 finished OK.
Thread 1089459296 finished OK.
Thread 1081070688 finished OK.
Thread 1085264992 finished OK.
template_lapack_threaded test finished OK.
template_lapack with threads test OK
PASS: test.sh
=============
1 test passed
=============
make[8]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[7]: Nothing to be done for `check-am'.
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix'
make check-TESTS
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix'
Testing code sensitive for some compilers when OpenMP is used
Testing code sensitive when certain compilers are used with OpenMP:
OpenMP is used? YES
Test OK
OpenMP test OK
Testing matrix library
=========================================================
Testing matrix library with double precision:
=========================================================
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
Running tests with blocksize vector: 5 1 1
Matrix has 682 nonzero elements out of 7569 possible.
Max Absolute Error: 0
Matrix multiply test:
Max Absolute Error: 1.33226763e-15 OK
Transposed matrix multiply test:
Max Absolute Error: 8.881784197e-16 OK
Symmetric matrix mul (symm) test:
Max Absolute Error: 1.776356839e-15 OK
Symmetric rank-k update (syrk) test:
Max Absolute Error: 7.105427358e-15 OK
Symmetric matrix square test:
Max Absolute Error: 3.552713679e-15 OK
Symmetric-symmetric matrix multiply test:
Max Absolute Error: 1.776356839e-15 OK
Triangular-general matrix multiply test 1:
Max Absolute Error: 5.329070518e-15 OK
Triangular-general matrix multiply test 2:
Max Absolute Error: 7.105427358e-15 OK
Frobenius norm (general matrix) test:
Absolute Difference: 5.329070518e-15 OK
Frobenius norm (symmetric matrix) test:
Absolute Difference: 3.552713679e-15 OK
Frobenius norm (triangular matrix) test:
Absolute Difference: 7.105427358e-14 OK
Frobenius norm diff (general matrix) test:
Absolute Error: 0 OK
Frobenius norm diff (symmetric matrix) test:
Absolute Error: 0 OK
Write to file (general matrix) test:
Absolute Error: 0 OK
Trace (general matrix) test:
Absolute Difference: 0 OK
Addition (general matrix) test:
Absolute Difference: 0 OK
Addition (symmetric matrix) test:
Absolute Difference: 0 OK
Triple matrix multiply test 1:
Max Absolute Error: 5.684341886e-14 OK
Triple matrix multiply test 2:
Max Absolute Error: 7.105427358e-14 OK
Frobenius thresholding test 1:
Requested threshold: 0.01
Received Error: 0.009373231488 OK
Frobenius thresholding test 2:
Requested threshold: 0.1
Received Error: 0.09850751309 OK
Frobenius thresholding test 3:
Requested threshold: 1
Received Error: 0.999078585 OK
Frobenius thresholding test 4:
Requested threshold: 10
Received Error: 9.996607941 OK
Inverse Cholesky test:
Max Absolute Error: 2.775557562e-17 OK
Gersgorin eigenvalue bounds test:
Reference: -41.78708166, 42.67244397
Computed: -41.78708166, 42.67244397 OK
Memory usage function test:
General matrix memory usage : 60552 bytes OK
Symmetric matrix memory usage: 30624 bytes OK
Accumulate test OK.
Vector contructors, copy, and assignment test: OK
Dot product test:
Error: 0 OK
Euclidean norm (vector) test:
Error: 1.110223025e-16 OK
axpy test:
Error: 0 OK
Matrix-vector product test 1:
Max Absolute Error: 0 OK
Matrix-vector product test 2:
Max Absolute Error: 4.440892099e-16 OK
Matrix-vector product test 3:
Max Absolute Error: 8.881784197e-16 OK
Symm Matrix-vector product test 1:
Max Absolute Error: 4.440892099e-16 OK
Symm Matrix-vector product test 2:
Max Absolute Error: 4.440892099e-16 OK
Symm Matrix-vector product test 3:
Max Absolute Error: 8.881784197e-16 OK
Triang Matrix-vector product test 1:
Max Absolute Error: 0 OK
Triang Matrix-vector product test 2:
Max Absolute Error: 3.108624469e-15 OK
Lanczos largest magnitude test :
Requested accuracy: 1.490116119e-09
Indicated Error: 2.790764289e-10
Actual Error: 2.511693525e-10 OK
Lanczos largest magnitude test again (0) :
Requested accuracy: 1e-13
Indicated Error: 6.75080049e-14
'Actual Error' (resVec norm): 6.076061352e-14
Actual Error (really): 5.974387651e-14 OK
Lanczos largest magnitude test again (1) :
Requested accuracy: 1e-13
Indicated Error: 6.66474793e-14
'Actual Error' (resVec norm): 5.998494355e-14
Actual Error (really): 5.104250356e-14 OK
Lanczos largest magnitude test again (2) :
Requested accuracy: 1e-13
Indicated Error: 6.658074696e-14
'Actual Error' (resVec norm): 5.99196809e-14
Actual Error (really): 7.087386233e-14 OK
Lanczos largest magnitude test again (3) :
Requested accuracy: 1e-13
Indicated Error: 6.738192496e-14
'Actual Error' (resVec norm): 6.064114041e-14
Actual Error (really): 5.68017855e-14 OK
Lanczos largest magnitude test again (4) :
Requested accuracy: 1e-13
Indicated Error: 6.569826797e-14
'Actual Error' (resVec norm): 5.912521112e-14
Actual Error (really): 7.47873985e-14 OK
Lanczos largest magnitude test again (5) :
Requested accuracy: 1e-13
Indicated Error: 5.230692301e-14
'Actual Error' (resVec norm): 4.707938712e-14
Actual Error (really): 2.238487173e-14 OK
Lanczos largest magnitude test again (6) :
Requested accuracy: 1e-13
Indicated Error: 6.708455183e-14
'Actual Error' (resVec norm): 6.0371857e-14
Actual Error (really): 5.387357227e-14 OK
Lanczos largest magnitude test again (7) :
Requested accuracy: 1e-13
Indicated Error: 6.732219974e-14
'Actual Error' (resVec norm): 6.058521283e-14
Actual Error (really): 6.541295283e-14 OK
Lanczos largest magnitude test again (8) :
Requested accuracy: 1e-13
Indicated Error: 6.722707892e-14
'Actual Error' (resVec norm): 6.050477482e-14
Actual Error (really): 5.512257317e-14 OK
Lanczos largest magnitude test again (9) :
Requested accuracy: 1e-13
Indicated Error: 6.746662127e-14
'Actual Error' (resVec norm): 6.072381915e-14
Actual Error (really): 5.83977311e-14 OK
Lanczos largest magnitude test again (10) :
Requested accuracy: 1e-13
Indicated Error: 5.162943599e-14
'Actual Error' (resVec norm): 4.646710727e-14
Actual Error (really): 2.161465451e-14 OK
Lanczos largest magnitude test again (11) :
Requested accuracy: 1e-13
Indicated Error: 6.651595876e-14
'Actual Error' (resVec norm): 5.986106699e-14
Actual Error (really): 5.032085859e-14 OK
Lanczos largest magnitude test again (12) :
Requested accuracy: 1e-13
Indicated Error: 6.073389512e-14
'Actual Error' (resVec norm): 5.466317839e-14
Actual Error (really): 8.731210199e-14 OK
Lanczos largest magnitude test again (13) :
Requested accuracy: 1e-13
Indicated Error: 6.697947057e-14
'Actual Error' (resVec norm): 6.028198499e-14
Actual Error (really): 5.309641615e-14 OK
Lanczos largest magnitude test again (14) :
Requested accuracy: 1e-13
Indicated Error: 4.147710589e-14
'Actual Error' (resVec norm): 3.732949014e-14
Actual Error (really): 1.283001483e-14 OK
Lanczos largest magnitude test again (15) :
Requested accuracy: 1e-13
Indicated Error: 6.740393815e-14
'Actual Error' (resVec norm): 6.066115675e-14
Actual Error (really): 6.435824096e-14 OK
Lanczos largest magnitude test again (16) :
Requested accuracy: 1e-13
Indicated Error: 6.276557162e-14
'Actual Error' (resVec norm): 5.649079653e-14
Actual Error (really): 3.837208329e-14 OK
Lanczos largest magnitude test again (17) :
Requested accuracy: 1e-13
Indicated Error: 6.584314193e-14
'Actual Error' (resVec norm): 5.925746868e-14
Actual Error (really): 7.422534809e-14 OK
Lanczos largest magnitude test again (18) :
Requested accuracy: 1e-13
Indicated Error: 6.743015376e-14
'Actual Error' (resVec norm): 6.069365836e-14
Actual Error (really): 6.387251839e-14 OK
Lanczos largest magnitude test again (19) :
Requested accuracy: 1e-13
Indicated Error: 6.704715482e-14
'Actual Error' (resVec norm): 6.034123829e-14
Actual Error (really): 5.358907762e-14 OK
Lanczos largest magnitude test (Diff matrix) :
Requested accuracy: 1.490116119e-09
Indicated Error: 4.440892099e-16
Actual Error: -2.220446049e-16 OK
Euclidean truncation test, symmetric matrices 1:
Requested threshold: 0.01
Received Error: 0.009579419527 OK
Euclidean truncation test, symmetric matrices 2:
Requested threshold: 0.1
Received Error: 0.06121431858 OK
Euclidean truncation test, symmetric matrices 3:
Requested threshold: 1
Received Error: 0.9850758515 OK
Euclidean truncation test, symmetric matrices 4:
Requested threshold: 10
Received Error: 1.371169877 OK
mixed norm res: 0.009368583232
Mixed norm truncation test, symmetric matrices 1:
Requested threshold: 0.01
Received Error (Euclidean norm): 0.009268583259 OK
mixed norm res: 0.09843459291
Mixed norm truncation test, symmetric matrices 2:
Requested threshold: 0.1
Received Error (Euclidean norm): 0.09743459317 OK
mixed norm res: 0.7195938289
Mixed norm truncation test, symmetric matrices 3:
Requested threshold: 1
Received Error (Euclidean norm): 0.7095938354 OK
mixed norm res: 1.511691098
Mixed norm truncation test, symmetric matrices 4:
Requested threshold: 10
Received Error (Euclidean norm): 1.411691187 OK
Euclidean truncation test, triangular matrices 1:
Requested threshold: 0.01
Received Error: 0.002535339278 OK
Euclidean truncation test, triangular matrices 2:
Requested threshold: 0.1
Received Error: 0.02466599259 OK
Euclidean truncation test, triangular matrices 3:
Requested threshold: 1
Received Error: 0.2476925998 OK
Euclidean truncation test, triangular matrices 4:
Requested threshold: 10
Received Error: 1.168702475 OK
Euclidean truncation test, general matrices 1:
Requested threshold: 0.01
Received Error: 0.003015079655 OK
Euclidean truncation test, general matrices 2:
Requested threshold: 0.1
Received Error: 0.02651574925 OK
Euclidean truncation test, general matrices 3:
Requested threshold: 1
Received Error: 0.2393536839 OK
Euclidean truncation test, general matrices 4:
Requested threshold: 10
Received Error: 1.421197989 OK
Test truncation with triple matrix measure:
Requested threshold: 0.01
Received Error: 0.008476391353
Reported Error: 0.008566871985 OK
Running tests with blocksize vector: 32 1 1
Test truncation with triple matrix measure again:
Requested threshold: 0.01
Received Error: 0.006468852161
Reported Error: 0.006559998112 OK
Test timers in FileWritable:
Initial values :
Write : 0 s
Read : 0 s
Copy and assign : 0 s
After 1st writeToFile :
Write : 2.1e-06 s (MatrixSymmetric) = 2.1e-06 s
Read : 0 s
Copy and assign : 0 s
After 1st readFromFile :
Write : 2.1e-06 s (MatrixSymmetric) = 2.1e-06 s
Read : 2.1e-06 s (MatrixSymmetric) = 2.1e-06 s
Copy and assign : 0 s
After 2nd writeToFile :
Write : 2.1e-06 s (MatrixSymmetric) + 3.1e-06 s (VectorGeneral) = 5.2e-06 s
Read : 2.1e-06 s (MatrixSymmetric) = 2.1e-06 s
Copy and assign : 0 s
After 2nd readFromFile :
Write : 2.1e-06 s (MatrixSymmetric) + 3.1e-06 s (VectorGeneral) = 5.2e-06 s
Read : 2.1e-06 s (MatrixSymmetric) + 9.5e-07 s (VectorGeneral) = 3.1e-06 s
Copy and assign : 0 s
Total counts :
Write : 1 (MatrixSymmetric) + 1 (VectorGeneral) = 2
Read : 1 (MatrixSymmetric) + 1 (VectorGeneral) = 2
Copy and assign : 0
Matrix library tests with double precision completed successfully!
=========================================================
Testing matrix library with single precision:
=========================================================
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
Running tests with blocksize vector: 5 1 1
Matrix has 744 nonzero elements out of 7569 possible.
Max Absolute Error: 0
Matrix multiply test:
Max Absolute Error: 1.430511475e-06 OK
Transposed matrix multiply test:
Max Absolute Error: 9.536743164e-07 OK
Symmetric matrix mul (symm) test:
Max Absolute Error: 9.536743164e-07 OK
Symmetric rank-k update (syrk) test:
Max Absolute Error: 1.907348633e-06 OK
Symmetric matrix square test:
Max Absolute Error: 9.536743164e-07 OK
Symmetric-symmetric matrix multiply test:
Max Absolute Error: 1.907348633e-06 OK
Triangular-general matrix multiply test 1:
Max Absolute Error: 5.722045898e-06 OK
Triangular-general matrix multiply test 2:
Max Absolute Error: 2.861022949e-06 OK
Frobenius norm (general matrix) test:
Absolute Difference: 9.536743164e-07 OK
Frobenius norm (symmetric matrix) test:
Absolute Difference: 1.907348633e-06 OK
Frobenius norm (triangular matrix) test:
Absolute Difference: 1.14440918e-05 OK
Frobenius norm diff (general matrix) test:
Absolute Error: 0 OK
Frobenius norm diff (symmetric matrix) test:
Absolute Error: 0 OK
Write to file (general matrix) test:
Absolute Error: 0 OK
Trace (general matrix) test:
Absolute Difference: 2.384185791e-07 OK
Addition (general matrix) test:
Absolute Difference: 0 OK
Addition (symmetric matrix) test:
Absolute Difference: 0 OK
Triple matrix multiply test 1:
Max Absolute Error: 5.340576172e-05 OK
Triple matrix multiply test 2:
Max Absolute Error: 5.340576172e-05 OK
Frobenius thresholding test 1:
Requested threshold: 0.009999999776
Received Error: 0.009735103697 OK
Frobenius thresholding test 2:
Requested threshold: 0.1000000015
Received Error: 0.09890193492 OK
Frobenius thresholding test 3:
Requested threshold: 1
Received Error: 0.9983443022 OK
Frobenius thresholding test 4:
Requested threshold: 10
Received Error: 9.994821548 OK
Skipping inverse Cholesky test since lapack
single precision Cholesky (spptrf) is unstable.
Gersgorin eigenvalue bounds test:
Reference: -43.1345253, 43.51402664
Computed: -43.1345253, 43.51402664 OK
Memory usage function test:
General matrix memory usage : 30276 bytes OK
Symmetric matrix memory usage: 15312 bytes OK
Accumulate test OK.
Vector contructors, copy, and assignment test: OK
Dot product test:
Error: 5.960464478e-08 OK
Euclidean norm (vector) test:
Error: 5.960464478e-08 OK
axpy test:
Error: 0 OK
Matrix-vector product test 1:
Max Absolute Error: 0 OK
Matrix-vector product test 2:
Max Absolute Error: 3.576278687e-07 OK
Matrix-vector product test 3:
Max Absolute Error: 4.768371582e-07 OK
Symm Matrix-vector product test 1:
Max Absolute Error: 2.384185791e-07 OK
Symm Matrix-vector product test 2:
Max Absolute Error: 2.384185791e-07 OK
Symm Matrix-vector product test 3:
Max Absolute Error: 2.384185791e-07 OK
Triang Matrix-vector product test 1:
Max Absolute Error: 0 OK
Triang Matrix-vector product test 2:
Max Absolute Error: 1.192092896e-06 OK
Skipping Lanczos test for single precision.
Skipping Lanczos test for single precision.
Skipping Lanczos (Diff) test for single precision.
Euclidean truncation test, symmetric matrices 1:
Requested threshold: 0.009999999776
Received Error: 0.00864274893 OK
Euclidean truncation test, symmetric matrices 2:
Requested threshold: 0.1000000015
Received Error: 0.096706599 OK
Euclidean truncation test, symmetric matrices 3:
Requested threshold: 1
Received Error: 0.7356683612 OK
Euclidean truncation test, symmetric matrices 4:
Requested threshold: 10
Received Error: 1.407218099 OK
mixed norm res: 0.008133337833
Mixed norm truncation test, symmetric matrices 1:
Requested threshold: 0.009999999776
Received Error (Euclidean norm): 0.008033775724 OK
mixed norm res: 0.08467189223
Mixed norm truncation test, symmetric matrices 2:
Requested threshold: 0.1000000015
Received Error (Euclidean norm): 0.08367676288 OK
mixed norm res: 0.8579815626
Mixed norm truncation test, symmetric matrices 3:
Requested threshold: 1
Received Error (Euclidean norm): 0.8480414748 OK
mixed norm res: 1.416350842
Mixed norm truncation test, symmetric matrices 4:
Requested threshold: 10
Received Error (Euclidean norm): 1.32165277 OK
Euclidean truncation test, triangular matrices 1:
Requested threshold: 0.009999999776
Received Error: 0.002315063495 OK
Euclidean truncation test, triangular matrices 2:
Requested threshold: 0.1000000015
Received Error: 0.0249307286 OK
Euclidean truncation test, triangular matrices 3:
Requested threshold: 1
Received Error: 0.2404652536 OK
Euclidean truncation test, triangular matrices 4:
Requested threshold: 10
Received Error: 1.136809349 OK
Euclidean truncation test, general matrices 1:
Requested threshold: 0.009999999776
Received Error: 0.002675514668 OK
Euclidean truncation test, general matrices 2:
Requested threshold: 0.1000000015
Received Error: 0.02617264539 OK
Euclidean truncation test, general matrices 3:
Requested threshold: 1
Received Error: 0.2505856156 OK
Euclidean truncation test, general matrices 4:
Requested threshold: 10
Received Error: 1.220744491 OK
Test truncation with triple matrix measure:
Requested threshold: 0.009999999776
Received Error: 0.009537162259
Reported Error: 0.009623105638 OK
Running tests with blocksize vector: 32 1 1
Test truncation with triple matrix measure again:
Requested threshold: 0.009999999776
Received Error: 0.006416807882
Reported Error: 0.006504043937 OK
Test timers in FileWritable:
Initial values :
Write : 0 s
Read : 0 s
Copy and assign : 0 s
After 1st writeToFile :
Write : 3.1e-06 s (MatrixSymmetric) = 3.1e-06 s
Read : 0 s
Copy and assign : 0 s
After 1st readFromFile :
Write : 3.1e-06 s (MatrixSymmetric) = 3.1e-06 s
Read : 1.9e-06 s (MatrixSymmetric) = 1.9e-06 s
Copy and assign : 0 s
After 2nd writeToFile :
Write : 3.1e-06 s (MatrixSymmetric) + 9.5e-07 s (VectorGeneral) = 4.1e-06 s
Read : 1.9e-06 s (MatrixSymmetric) = 1.9e-06 s
Copy and assign : 0 s
After 2nd readFromFile :
Write : 3.1e-06 s (MatrixSymmetric) + 9.5e-07 s (VectorGeneral) = 4.1e-06 s
Read : 1.9e-06 s (MatrixSymmetric) + 9.5e-07 s (VectorGeneral) = 2.9e-06 s
Copy and assign : 0 s
Total counts :
Write : 1 (MatrixSymmetric) + 1 (VectorGeneral) = 2
Read : 1 (MatrixSymmetric) + 1 (VectorGeneral) = 2
Copy and assign : 0
Matrix library tests with single precision completed successfully!
All matrix library tests OK
Skipping matrix library benchmark
To run benchmark, run check as: make check RUN_BENCHMARK=1
PASS: test.sh
=============
1 test passed
=============
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
Making check in densfromf
make[5]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
Making check in purification
make[6]: Entering directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[6]: Nothing to be done for `check'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[6]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
make[6]: Nothing to be done for `check-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
Making check in dft
make[5]: Entering directory `/«PKGBUILDDIR»/source/dft'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/dft'
Making check in electron_dynamics
make[5]: Entering directory `/«PKGBUILDDIR»/source/electron_dynamics'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/electron_dynamics'
Making check in integrals
make[5]: Entering directory `/«PKGBUILDDIR»/source/integrals'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/integrals'
Making check in scf
make[5]: Entering directory `/«PKGBUILDDIR»/source/scf'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/scf'
Making check in utilities
make[5]: Entering directory `/«PKGBUILDDIR»/source/utilities'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/utilities'
Making check in utilities_basic
make[5]: Entering directory `/«PKGBUILDDIR»/source/utilities_basic'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/utilities_basic'
Making check in utilities_cht
make[5]: Entering directory `/«PKGBUILDDIR»/source/utilities_cht'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/utilities_cht'
Making check in .
make[5]: Entering directory `/«PKGBUILDDIR»/source'
make[5]: Leaving directory `/«PKGBUILDDIR»/source'
Making check in tddft
make[5]: Entering directory `/«PKGBUILDDIR»/source/tddft'
make[5]: Nothing to be done for `check'.
make[5]: Leaving directory `/«PKGBUILDDIR»/source/tddft'
Making check in test
make[5]: Entering directory `/«PKGBUILDDIR»/source/test'
make check-TESTS
make[6]: Entering directory `/«PKGBUILDDIR»/source/test'
machine_epsilon = 2.22045e-16 Run with env VERBOSE for more info.
Basic math functions test succeeded.
PASS: basicmath_test
machine_epsilon = 2.22045e-16 Run with env VERBOSE for more info.
LAPACK test succeeded.
PASS: lapack_test
Default number of threads: 4
Grid generation 500 times succeeded.
PASS: grid_test
PASS: stream_test
XC GC2 LDA/SVWN5 test OK
XC Turbo LDA/SVWN5 test OK
XC LMG LDA/SVWN5 test OK
XC LMG GGA/BP86 test OK
XC Turbo GGA/BP86 test OK
XC LMG LDA/Combine Slater=1 PZ81=1 test OK
XC LMG GGA/BLYP test OK
PASS: xcmat_test
Sparse XC BLYP (grid std ) test OK
Sparse XC SVWN5 (grid std ) test OK
Sparse XC BLYP (grid HiCu) test OK
Sparse XC SVWN5 (grid HiCu) test OK
Success: YES
PASS: xcmat_sparse_test
XC Turbo GGA/LB94 simple inf/nan test OK
XC Turbo GGA/PW91X simple inf/nan test OK
XC Turbo GGA/Pbex simple inf/nan test OK
XC Turbo LDA/Slater simple inf/nan test OK
XC Turbo GGA/B3LYP simple inf/nan test OK
XC Turbo GGA/B3LYP-G simple inf/nan test OK
XC Turbo GGA/B3P86 simple inf/nan test OK
XC Turbo GGA/B3P86-G simple inf/nan test OK
XC Turbo GGA/B3PW91 simple inf/nan test OK
XC Turbo GGA/BLYP simple inf/nan test OK
XC Turbo GGA/BP86 simple inf/nan test OK
XC Turbo GGA/BPW91 simple inf/nan test OK
XC Turbo GGA/Camb3lyp simple inf/nan test OK
XC Turbo GGA/HSE simple inf/nan test OK
XC Turbo GGA/KT1 simple inf/nan test OK
XC Turbo GGA/KT2 simple inf/nan test OK
XC Turbo GGA/KT3 simple inf/nan test OK
XC Turbo LDA/LDA simple inf/nan test OK
XC Turbo GGA/OLYP simple inf/nan test OK
XC Turbo GGA/PBE0 simple inf/nan test OK
XC Turbo GGA/PBE simple inf/nan test OK
XC Turbo LDA/SVWN3 simple inf/nan test OK
XC Turbo LDA/SVWN5 simple inf/nan test OK
PASS: xcmat_nan_inf_test
T test succeeded.
PASS: tmat_test
Skipping Chunks&Tasks overlap matrix creation test since USE_CHUNKS_AND_TASKS macro not defined.
PASS: cht_overlapmat_test
Skipping Chunks&Tasks overlap matrix creation test since USE_CHUNKS_AND_TASKS macro not defined.
PASS: cht_overlapmat_distr_test
diff = 0.00020431877
S vs V comparison test OK.
maxAbsDiff = 0.000000001432081
maxAbsDiff2 = 0.000000001432081
test_V_by_explicit_comparison OK.
test_V_by_explicit_comparison_tight test repeated, 100 times, errorCount = 0
V matrix tests OK.
PASS: vmat_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 1.
A2 = 1.0 * A * A operation took 0.106 wall seconds.
inch operation took 0.067 wall seconds.
X = transpose(Z) * X * Z operation took 0.038 wall seconds.
mat_thread_test finished OK.
PASS: mat_thread_test
n = 50
blockSize_min = 12
blockSize_max = 32
blockSize_step = 2
OpenMP is used, number of threads set to 1. Matrix parallel level: 1.
C = A * B operation using blockSize 12 took 0.00188 wall seconds.
C = A * B operation using blockSize 14 took 0.00102 wall seconds.
C = A * B operation using blockSize 16 took 0.00100 wall seconds.
C = A * B operation using blockSize 18 took 0.00077 wall seconds.
C = A * B operation using blockSize 20 took 0.00082 wall seconds.
C = A * B operation using blockSize 22 took 0.00085 wall seconds.
C = A * B operation using blockSize 24 took 0.00077 wall seconds.
C = A * B operation using blockSize 26 took 0.00062 wall seconds.
C = A * B operation using blockSize 28 took 0.00096 wall seconds.
C = A * B operation using blockSize 30 took 0.00072 wall seconds.
C = A * B operation using blockSize 32 took 0.00071 wall seconds.
mat_performance_test finished OK.
PASS: mat_performance_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
J test OK, diffNorm = 1.867e-06
PASS: jmat_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
Scan result:
1.3335e-08 5.5697e-06 1.9085e-06 8.0484e-07
1.7783e-08 8.6979e-06 3.2486e-06 1.0667e-06
2.3714e-08 1.4644e-05 5.8201e-06 1.7157e-06
3.1623e-08 2.1293e-05 7.7484e-06 2.0547e-06
J extrapolate test OK
PASS: jmat_extrapolate_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
K test OK, diffNorm = 2.073e-07
PASS: kmat_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
K test OK, maxabsdiff_explicitcheck = 3.846e-08
PASS: kmat_symm_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
K nosymm test OK, maxabsdiff_explicitcheck = 3.916e-08
PASS: kmat_nosymm_test
machine_epsilon = 2.2204e-16, using h = 2.2204e-12
try_integral_diffs finished OK, count = 560.
PASS: explicit_integral_test
OpenMP is used, number of threads set to 1. Matrix parallel level: 2.
Matrix mem usage test OK
PASS: matmem_test
mmul_simple_test start, matrix size n = 500, do_naive_mmul_comparison = 1.
random matrices A and B generated OK.
do_naive_mmul took 2.735 wall seconds.
verify_mmul_result, verified 212 elements, maxabsdiff = 0
BLAS gemm call took 0.427 wall seconds.
Max abs diff (elementwise) between naive and BLAS gemm results: 0
verify_mmul_result, verified 250 elements, maxabsdiff = 0
BLAS gemm call took 0.427 wall seconds.
Max abs diff (elementwise) between naive and BLAS gemm results: 0
verify_mmul_result, verified 251 elements, maxabsdiff = 0
mmul_simple_test finished OK.
PASS: mmul_simple_test
mmul_simple_many_test start, m = 10, matrix size n = 500.
random matrix lists A and B generated OK.
do_naive_mmul took 25.130 wall seconds.
BLAS gemm call took 4.270 wall seconds.
Max abs diff (elementwise) between naive and BLAS gemm results: 0
BLAS gemm call took 4.271 wall seconds.
Max abs diff (elementwise) between naive and BLAS gemm results: 0
mmul_simple_many_test finished OK.
PASS: mmul_simple_many_test
mmul_simple_test start, matrix sizes n = 500, m = 500, p = 500.
random matrices A and B generated OK.
do_naive_mmul took 2.707 wall seconds.
verify_mmul_result, verified 212 elements, maxabsdiff = 0
BLAS gemm call took 0.428 wall seconds.
Max abs diff (elementwise) between naive and BLAS gemm results: 0
verify_mmul_result, verified 250 elements, maxabsdiff = 0
BLAS gemm call took 0.427 wall seconds.
Max abs diff (elementwise) between naive and BLAS gemm results: 0
verify_mmul_result, verified 251 elements, maxabsdiff = 0
mmul_simple_test finished OK.
PASS: mmul_rectangular_test
===================
All 23 tests passed
===================
make[6]: Leaving directory `/«PKGBUILDDIR»/source/test'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/test'
make[4]: Leaving directory `/«PKGBUILDDIR»/source'
make[3]: Leaving directory `/«PKGBUILDDIR»/source'
Making check in basis
make[3]: Entering directory `/«PKGBUILDDIR»/basis'
make[3]: Nothing to be done for `check'.
make[3]: Leaving directory `/«PKGBUILDDIR»/basis'
Making check in params
make[3]: Entering directory `/«PKGBUILDDIR»/params'
make[3]: Nothing to be done for `check'.
make[3]: Leaving directory `/«PKGBUILDDIR»/params'
Making check in mol
make[3]: Entering directory `/«PKGBUILDDIR»/mol'
make[3]: Nothing to be done for `check'.
make[3]: Leaving directory `/«PKGBUILDDIR»/mol'
Making check in test
make[3]: Entering directory `/«PKGBUILDDIR»/test'
make check-TESTS
make[4]: Entering directory `/«PKGBUILDDIR»/test'
Testing H2 HF/6-311++Gss followed by TDHF electron dynamics
Inline main molecule with 2 atoms.
computed -1.132507430
reference -1.132507400
Energy OK
computed -0.000000009
reference 0.000000000
Dipole value at time 0 OK
computed -0.108469551
reference -0.108660000
Dipole value at time 14 OK
computed -0.138050427
reference -0.141730000
Dipole value at time 21 OK
computed -0.074787991
reference -0.085040000
Dipole value at time 28 OK
computed 0.342383899
reference 0.340160000
Dipole value at time 45 OK
computed 0.377960469
reference 0.373230000
Dipole value at time 49 OK
computed 0.325377425
reference 0.340160000
Dipole value at time 54 OK
computed -0.471931908
reference -0.477170000
Dipole value at time 75 OK
computed -0.497907938
reference -0.500790000
Dipole value at time 79 OK
computed -0.455967084
reference -0.462990000
Dipole value at time 83 OK
computed 0.464051827
reference 0.444090000
Dipole value at time 105 OK
computed 0.481477753
reference 0.477170000
Dipole value at time 107 OK
computed 0.459144369
reference 0.453540000
Dipole value at time 110 OK
computed 0.485466901
reference 0.481890000
Dipole value at time 114 OK
computed 0.447804314
reference 0.434650000
Dipole value at time 116 OK
TDHF-dynamics tests completed successfully!
PASS: test_tdhf_dynamics.sh
Testing H UHF STO-3G
computed -0.466581855
reference -0.466581900
OK
Testing H UHF 6-31G**
computed -0.498232518
reference -0.498232900
OK
Testing H2[+] UHF STO-3G
computed -0.538511301
reference -0.538511300
OK
Testing h2o HF 6-31G**
computed -76.022640894
reference -76.022643100
OK
Testing Be[-] UHF STO-2G
computed -13.662578151
reference -13.662579200
OK
Testing Be[-] UHF 6-31G*
computed -14.493898166
reference -14.493903900
OK
Low accuracy tests completed successfully!
PASS: test_lowacc.sh
Testing h2o B3LYP/6-31G** using g03-style B3LYP
computed -76.418054212
reference -76.418048700
OK
Testing cnof B3LYP/6-31G using g03-style B3LYP
computed -265.391322538
reference -265.391329000
OK
Testing nh3[+] UB3LYP/6-31G** using g03-style B3LYP
computed -56.163583557
reference -56.163575000
OK
computed 0.752351760
reference 0.752352000
OK
Hybrid DFT tests completed successfully!
PASS: test_dft_hybrid.sh
Testing cnof BLYP/STO-2G
computed -253.073104481
reference -253.073095400
OK
Testing h2o BLYP/6-31G**
computed -76.396253202
reference -76.396247000
OK
Testing cnof BLYP/6-31G
computed -265.352225112
reference -265.352229094
OK
Testing nh3[+] UBLYP/6-31G**
computed -56.138236791
reference -56.138227200
OK
computed 0.752002207
reference 0.752002000
OK
Pure DFT tests completed successfully!
PASS: test_dft_pure.sh
Testing twisted h2o BLYP/6-31G** with HiCu grid
computed -76.347433146
reference -76.347465600
OK
Testing H4 BHandHLYP/cc-pVDZ with HiCu grid
computed -0.261445007
reference -0.261429400
OK
Testing H2 BPW91/cc-pVTZ with HiCu grid
computed -0.704247412
reference -0.704259300
OK
Testing c2h8 LDA/4-31G with sparse XC and HiCu grid
computed -80.097355915
reference -80.097373423
OK
DFT HiCu grid tests completed successfully!
PASS: test_dft_hicu.sh
Testing c2h8 LDA/6-31G*
computed -80.097376765
reference -80.097373423
OK
Testing h2o BLYP/6-31G**
computed -76.396253202
reference -76.396247000
OK
Sparse DFT tests completed successfully!
PASS: test_dft_sparse.sh
Testing cnof BHANDHLYP/6-31G
computed -265.266735806
reference -265.266739400
Energy OK
computed 0.010086800
reference 0.010101500
Dipole X OK
computed -0.016956000
reference -0.016942400
Dipole Y OK
computed -0.503510800
reference -0.503515700
Dipole Z OK
computed -0.068199800
reference -0.068157000
Mulliken charge OK
computed 0.579865400
reference 0.579839000
Mulliken charge OK
computed -0.321492100
reference -0.321502000
Mulliken charge OK
computed -0.190173500
reference -0.190181000
Mulliken charge OK
Testing nh3-triplet BHANDHLYP/6-31G**
computed -56.244489193
reference -56.244485400
OK
computed 2.001894127
reference 2.001894000
OK
computed -0.069203000
reference -0.069211200
Dipole X OK
computed -0.106022800
reference -0.106011100
Dipole Y OK
computed -0.051484600
reference -0.051525700
Dipole Z OK
computed 0.087433500
reference 0.087443000
Mulliken charge OK
computed -0.029128500
reference -0.029146000
Mulliken charge OK
computed -0.029148900
reference -0.029148000
Mulliken charge OK
computed -0.029156100
reference -0.029149000
Mulliken charge OK
computed 0.744608500
reference 0.744599000
Mulliken spin density OK
computed 0.418440900
reference 0.418462000
Mulliken spin density OK
computed 0.418477100
reference 0.418473000
Mulliken spin density OK
computed 0.418473500
reference 0.418465000
Mulliken spin density OK
Dipole moment and Mulliken pop tests completed successfully!
PASS: test_dipole_moment.sh
Testing cnof HF/STO-3G, no field
computed -260.048429469
reference -260.048429600
OK
Testing cnof HF/STO-3G, field in X direction
computed -260.052282132
reference -260.052282300
OK
Testing cnof HF/STO-3G, field in Y direction
computed -260.044512598
reference -260.044512700
OK
Testing cnof HF/STO-3G, field in Z direction
computed -260.049829286
reference -260.049829400
OK
External electric field tests completed successfully!
PASS: test_ext_elec_field.sh
Testing H2 HF/cc-pVTZ with one of the H atoms given as extra charge
computed -2.121661189
reference -2.121661189
OK
Testing two-h2o PBE0/3-21G with one of the molecules given as extra charges
computed -186.359128100
reference -186.359112090
OK
extra-charges tests completed successfully!
PASS: test_extracharges.sh
Testing four_h2o HF/6-31G using FMM
computed -303.760652168
reference -303.760652100
OK
Testing four_h2o HF/6-31G* using FMM
computed -303.835270364
reference -303.835270400
OK
FMM tests completed successfully!
PASS: test_fmm.sh
Testing four_h2o B3LYP/6-31G using FMM and g03-style B3LYP
computed -305.389363916
reference -305.389359800
OK
FMM B3LYP tests completed successfully!
PASS: test_fmm_b3lyp.sh
Testing four_h2o CAMB3LYP/6-31G using FMM
computed -305.279056048
reference -305.279060700
OK
Testing cnof CAMB3LYP/6-31G using FMM
computed -265.311289973
reference -265.311290620
OK
Testing h2o CAMB3LYP/cc-pVDZ using FMM
computed -76.391781792
reference -76.391777086
OK
FMM CAMB3LYP tests completed successfully!
PASS: test_fmm_camb3lyp.sh
Testing h2o HF/6-31G** with extra basis funcs from ghost molecule
computed -76.025973510
reference -76.025973506
OK
Ghost-molecule tests completed successfully!
PASS: test_ghost.sh
Testing h2 with bond distance 1 au, HF/STO-3G
computed -1.065999459
reference -1.065999500
OK
Testing h2o HF/6-31G**
computed -76.022643114
reference -76.022643100
OK
Testing h2o HF/6-31++G**
computed -76.030489134
reference -76.030489100
OK
Testing h2o HF/cc-pVTZ
computed -76.057163033
reference -76.057163000
OK
Testing cnof HF/6-31G
computed -264.054267894
reference -264.054268200
OK
Testing nh3[+] UHF/6-31G**
computed -55.854623576
reference -55.854623500
OK
computed 0.757013227
reference 0.757013000
OK
Hartree-Fock tests completed successfully!
PASS: test_hf.sh
Testing h2o HF/6-31G** with 6 d-functions
computed -76.023158691
reference -76.023158700
OK
Testing h2o HF/6-31++G** with 6 d-functions
computed -76.030771898
reference -76.030771900
OK
Testing nh3[+] UHF/6-31G** with 6 d-functions
computed -55.854792516
reference -55.854792400
OK
computed 0.757024841
reference 0.757025000
OK
6-d-function tests completed successfully!
PASS: test_6_d_funcs.sh
Testing h2o HF/6-31G** with matrix blocksize = 1
computed -76.022643114
reference -76.022643100
OK
Testing cnof HF/6-31G with matrix blocksize = 1
computed -264.054267894
reference -264.054268200
OK
Testing nh3[+] UHF/6-31G** with matrix blocksize = 1
computed -55.854623576
reference -55.854623500
OK
computed 0.757013227
reference 0.757013000
OK
Block size 1 tests completed successfully!
PASS: test_hf_blsz1.sh
Testing h2o HF/6-31G** with matrix blocksize = 2
computed -76.022643114
reference -76.022643100
OK
Testing cnof HF/6-31G with matrix blocksize = 2
computed -264.054267894
reference -264.054268200
OK
Testing nh3[+] UHF/6-31G** with matrix blocksize = 2
computed -55.854623576
reference -55.854623500
OK
computed 0.757013227
reference 0.757013000
OK
Block size 2 tests completed successfully!
PASS: test_hf_blsz2.sh
Testing h2o HF/Ahlrichs-VTZ with Fermi-Dirac smearing at T=20000K
computed -76.008385779
reference -76.008385440
OK
Testing cnof HF/6-31G with Fermi-Dirac smearing at T=20000K
computed -264.029586865
reference -264.029586180
OK
Hartree-Fock Fermi-Dirac T tests completed successfully!
PASS: test_hf_fd.sh
Testing CO PBE/6-31Gss
Inline main molecule with 2 atoms.
Step 1: ssize: 8 |r|= 0.203653 shift= 0.296593
Step 2: ssize: 16 |r|= 0.0429662 shift= 0.282297
Step 3: ssize: 24 |r|= 0.0082135 shift= 0.281877
Step 4: ssize: 32 |r|= 0.000828507 shift= 0.281849
Step 5: ssize: 40 |r|= 4.57534e-05 shift= 0.281849
Step 6: ssize: 48 |r|= 0.00059791 shift= 0.323975
Step 7: ssize: 50 |r|= 2.87593e-05 shift= 0.323975
STATE 1 TRANSITION MOMENT: 0.0896959 ENERGY 7.669318 eV
STATE 2 TRANSITION MOMENT: -0.475324 ENERGY 7.669318 eV
STATE 3 TRANSITION MOMENT: -3.60022e-15 ENERGY 8.420662 eV
STATE 4 TRANSITION MOMENT: 1.77593e-16 ENERGY 8.815585 eV
STATE 1 TRANSITION MOMENT: 0.476419 ENERGY 7.669318 eV
STATE 2 TRANSITION MOMENT: 0.0953316 ENERGY 7.669318 eV
STATE 3 TRANSITION MOMENT: 5.37074e-16 ENERGY 8.420662 eV
STATE 4 TRANSITION MOMENT: 8.05872e-16 ENERGY 8.815585 eV
STATE 1 TRANSITION MOMENT: 8.95811e-16 ENERGY 7.669318 eV
STATE 2 TRANSITION MOMENT: 8.26467e-16 ENERGY 7.669318 eV
STATE 3 TRANSITION MOMENT: 1.12083e-07 ENERGY 8.420662 eV
STATE 4 TRANSITION MOMENT: 1.50422e-08 ENERGY 8.815585 eV
Eigenvalue 1: 0.281848988 Tran.Mom.: 0.484789256
Eigenvalue 2: 0.281848988 Tran.Mom.: 0.484789256
Eigenvalue 3: 0.309461005 Tran.Mom.: 1.12082854e-07
Eigenvalue 4: 0.323974518 Tran.Mom.: 1.50422361e-08
computed -113.172411039
reference -113.172417359
Energy OK
computed 0.281848988
reference 0.281814700
Eigenvalue 1 OK
computed 0.281848988
reference 0.281814700
Eigenvalue 2 OK
computed 0.309461005
reference 0.309447904
Eigenvalue 3 OK
Pure TD-DFT tests completed successfully!
PASS: test_lr_exc.sh
Testing CNOF HF/STO-2G
Inline main molecule with 4 atoms.
Step 1: ssize: 8 |r|= 0.179368 shift= 0.131918
Step 2: ssize: 16 |r|= 0.044901 shift= 0.114581
Step 3: ssize: 24 |r|= 0.00853825 shift= 0.113678
Step 4: ssize: 32 |r|= 0.00237298 shift= 0.113642
Step 5: ssize: 40 |r|= 0.000390658 shift= 0.113641
Step 6: ssize: 48 |r|= 5.06271e-05 shift= 0.113641
Step 7: ssize: 56 |r|= 5.10004e-05 shift= 0.239561
Step 8: ssize: 62 |r|= 2.34438e-05 shift= 0.313192
Step 9: ssize: 66 |r|= 2.34496e-05 shift= 0.378067
STATE 1 TRANSITION MOMENT: 0.132348 ENERGY 3.092263 eV
STATE 2 TRANSITION MOMENT: 0.246215 ENERGY 6.518643 eV
STATE 3 TRANSITION MOMENT: -0.219893 ENERGY 8.522195 eV
STATE 4 TRANSITION MOMENT: 0.394737 ENERGY 10.287478 eV
STATE 1 TRANSITION MOMENT: -0.183985 ENERGY 3.092263 eV
STATE 2 TRANSITION MOMENT: 0.0709556 ENERGY 6.518643 eV
STATE 3 TRANSITION MOMENT: -0.144949 ENERGY 8.522195 eV
STATE 4 TRANSITION MOMENT: 0.0830352 ENERGY 10.287478 eV
STATE 1 TRANSITION MOMENT: 0.0275899 ENERGY 3.092263 eV
STATE 2 TRANSITION MOMENT: -0.110648 ENERGY 6.518643 eV
STATE 3 TRANSITION MOMENT: 0.213145 ENERGY 8.522195 eV
STATE 4 TRANSITION MOMENT: 0.42368 ENERGY 10.287478 eV
Eigenvalue 1: 0.113641288 Tran.Mom.: 0.228314985
Eigenvalue 2: 0.239561431 Tran.Mom.: 0.279104885
Eigenvalue 3: 0.313192384 Tran.Mom.: 0.338813081
Eigenvalue 4: 0.378066892 Tran.Mom.: 0.584993537
computed -252.028041451
reference -252.028041455
Energy OK
computed 0.113641288
reference 0.113641340
Eigenvalue 1 OK
computed 0.239561431
reference 0.239561530
Eigenvalue 2 OK
computed 0.313192384
reference 0.313192480
Eigenvalue 3 OK
TD-HF tests completed successfully!
PASS: test_lr_exc_hf.sh
Testing CO SVWN5/4-31G polarizability
Inline main molecule with 4 atoms.
Step 1: ssize: 2 |r|= 0.665646 shift= 0.000000
Step 2: ssize: 4 |r|= 0.0353372 shift= 0.000000
Step 3: ssize: 6 |r|= 0.00129968 shift= 0.000000
Step 4: ssize: 8 |r|= 9.22839e-05 shift= 0.000000
Response << X | X >> at freq 0.000000000: -7.877236203
Response << Y | X >> at freq 0.000000000: -1.087726528e-13
Response << Z | X >> at freq 0.000000000: 5.296342945e-14
Step 1: ssize: 2 |r|= 0.683934 shift= 0.000000
Step 2: ssize: 4 |r|= 0.188612 shift= 0.000000
Step 3: ssize: 6 |r|= 0.0206612 shift= 0.000000
Step 4: ssize: 8 |r|= 0.000508812 shift= 0.000000
Step 5: ssize: 10 |r|= 3.88773e-05 shift= 0.000000
Response << X | Y >> at freq 0.000000000: 1.251079402e-13
Response << Y | Y >> at freq 0.000000000: -7.936293526
Response << Z | Y >> at freq 0.000000000: 0.2016009547
Step 1: ssize: 2 |r|= 0.125831 shift= 0.000000
Step 2: ssize: 4 |r|= 0.0534551 shift= 0.000000
Step 3: ssize: 6 |r|= 0.00714745 shift= 0.000000
Step 4: ssize: 8 |r|= 0.000178387 shift= 0.000000
Step 5: ssize: 10 |r|= 2.50874e-05 shift= 0.000000
Response << X | Z >> at freq 0.000000000: 2.689254249e-12
Response << Y | Z >> at freq 0.000000000: 0.2016010497
Response << Z | Z >> at freq 0.000000000: -2.458870529
Step 1: ssize: 2 |r|= 1.05538 shift= 0.200000
Step 2: ssize: 4 |r|= 0.0871235 shift= 0.200000
Step 3: ssize: 6 |r|= 0.00750815 shift= 0.200000
Step 4: ssize: 8 |r|= 0.000760225 shift= 0.200000
Step 5: ssize: 10 |r|= 8.60762e-05 shift= 0.200000
Step 6: ssize: 12 |r|= 1.02508e-05 shift= 0.200000
Response << X | X >> at freq 0.200000000: -8.774082774
Response << Y | X >> at freq 0.200000000: -8.112936108e-13
Response << Z | X >> at freq 0.200000000: 3.402957456e-14
Step 1: ssize: 2 |r|= 1.12037 shift= 0.200000
Step 2: ssize: 4 |r|= 0.304967 shift= 0.200000
Step 3: ssize: 6 |r|= 0.0441749 shift= 0.200000
Step 4: ssize: 8 |r|= 0.00474827 shift= 0.200000
Step 5: ssize: 10 |r|= 0.00141248 shift= 0.200000
Step 6: ssize: 12 |r|= 0.000547612 shift= 0.200000
Step 7: ssize: 14 |r|= 7.72445e-05 shift= 0.200000
Response << X | Y >> at freq 0.200000000: -4.22702297e-14
Response << Y | Y >> at freq 0.200000000: -8.880467471
Response << Z | Y >> at freq 0.200000000: 0.2234719348
Step 1: ssize: 2 |r|= 1.70255 shift= 0.200000
Step 2: ssize: 4 |r|= 0.129137 shift= 0.200000
Step 3: ssize: 6 |r|= 0.030532 shift= 0.200000
Step 4: ssize: 8 |r|= 0.00885443 shift= 0.200000
Step 5: ssize: 10 |r|= 0.000751002 shift= 0.200000
Step 6: ssize: 12 |r|= 0.000214355 shift= 0.200000
Step 7: ssize: 14 |r|= 4.44382e-05 shift= 0.200000
Response << X | Z >> at freq 0.200000000: -7.438954913e-15
Response << Y | Z >> at freq 0.200000000: 0.2234696162
Response << Z | Z >> at freq 0.200000000: -2.849382703
computed -55.985633367
reference -55.985633009
Energy OK
Polarisability X X at frequency 0.0 OK
Polarisability Y X at frequency 0.0 OK
Polarisability Z X at frequency 0.0 OK
Polarisability X Y at frequency 0.0 OK
Polarisability Y Y at frequency 0.0 OK
Polarisability Z Y at frequency 0.0 OK
Polarisability X Z at frequency 0.0 OK
Polarisability Y Z at frequency 0.0 OK
Polarisability Z Z at frequency 0.0 OK
Polarisability X X at frequency 0.2 OK
Polarisability Y X at frequency 0.2 OK
Polarisability Z X at frequency 0.2 OK
Polarisability X Y at frequency 0.2 OK
Polarisability Y Y at frequency 0.2 OK
Polarisability Z Y at frequency 0.2 OK
Polarisability X Z at frequency 0.2 OK
Polarisability Y Z at frequency 0.2 OK
Polarisability Z Z at frequency 0.2 OK
Testing HF CAM-B3LYP/aug-cc-pVDZ polarizability
Inline main molecule with 2 atoms.
Step 1: ssize: 2 |r|= 0.773554 shift= 0.000000
Step 2: ssize: 4 |r|= 0.195947 shift= 0.000000
Step 3: ssize: 6 |r|= 0.0167043 shift= 0.000000
Step 4: ssize: 8 |r|= 0.00223267 shift= 0.000000
Step 5: ssize: 10 |r|= 0.000285376 shift= 0.000000
Step 6: ssize: 12 |r|= 1.62208e-05 shift= 0.000000
Response << X | X >> at freq 0.000000000: -4.458511951
Response << Y | X >> at freq 0.000000000: 2.609334895e-14
Response << Z | X >> at freq 0.000000000: 6.38875969e-13
Step 1: ssize: 2 |r|= 0.773554 shift= 0.000000
Step 2: ssize: 4 |r|= 0.195947 shift= 0.000000
Step 3: ssize: 6 |r|= 0.0167043 shift= 0.000000
Step 4: ssize: 8 |r|= 0.00223267 shift= 0.000000
Step 5: ssize: 10 |r|= 0.000285376 shift= 0.000000
Step 6: ssize: 12 |r|= 1.62208e-05 shift= 0.000000
Response << X | Y >> at freq 0.000000000: 2.59973997e-14
Response << Y | Y >> at freq 0.000000000: -4.458511951
Response << Z | Y >> at freq 0.000000000: -4.48614519e-13
Step 1: ssize: 2 |r|= 1.7161 shift= 0.000000
Step 2: ssize: 4 |r|= 0.476422 shift= 0.000000
Step 3: ssize: 6 |r|= 0.0973386 shift= 0.000000
Step 4: ssize: 8 |r|= 0.00800128 shift= 0.000000
Step 5: ssize: 10 |r|= 0.000902639 shift= 0.000000
Step 6: ssize: 12 |r|= 5.64239e-05 shift= 0.000000
Response << X | Z >> at freq 0.000000000: -1.801566628e-16
Response << Y | Z >> at freq 0.000000000: 5.00823339e-16
Response << Z | Z >> at freq 0.000000000: -6.444213289
Step 1: ssize: 2 |r|= 1.18922 shift= 0.100000
Step 2: ssize: 4 |r|= 0.2247 shift= 0.100000
Step 3: ssize: 6 |r|= 0.0201179 shift= 0.100000
Step 4: ssize: 8 |r|= 0.00200545 shift= 0.100000
Step 5: ssize: 10 |r|= 0.000281116 shift= 0.100000
Step 6: ssize: 12 |r|= 4.22725e-05 shift= 0.100000
Response << X | X >> at freq 0.100000000: -4.583028294
Response << Y | X >> at freq 0.100000000: -2.332325271e-15
Response << Z | X >> at freq 0.100000000: 9.089746551e-14
Step 1: ssize: 2 |r|= 1.18922 shift= 0.100000
Step 2: ssize: 4 |r|= 0.2247 shift= 0.100000
Step 3: ssize: 6 |r|= 0.0201179 shift= 0.100000
Step 4: ssize: 8 |r|= 0.00200545 shift= 0.100000
Step 5: ssize: 10 |r|= 0.000281116 shift= 0.100000
Step 6: ssize: 12 |r|= 4.22725e-05 shift= 0.100000
Response << X | Y >> at freq 0.100000000: -2.359682979e-15
Response << Y | Y >> at freq 0.100000000: -4.583028294
Response << Z | Y >> at freq 0.100000000: -1.783821437e-13
Step 1: ssize: 2 |r|= 2.01393 shift= 0.100000
Step 2: ssize: 4 |r|= 0.346064 shift= 0.100000
Step 3: ssize: 6 |r|= 0.0285336 shift= 0.100000
Step 4: ssize: 8 |r|= 0.00521687 shift= 0.100000
Step 5: ssize: 10 |r|= 0.000647897 shift= 0.100000
Step 6: ssize: 12 |r|= 7.11544e-05 shift= 0.100000
Response << X | Z >> at freq 0.100000000: -1.416032986e-16
Response << Y | Z >> at freq 0.100000000: -2.017165148e-16
Response << Z | Z >> at freq 0.100000000: -6.584667899
computed -100.435402198
reference -100.435400640
Energy OK
Polarisability X X at frequency 0.000000000 OK
Polarisability Y X at frequency 0.000000000 OK
Polarisability Z X at frequency 0.000000000 OK
Polarisability X Y at frequency 0.000000000 OK
Polarisability Y Y at frequency 0.000000000 OK
Polarisability Z Y at frequency 0.000000000 OK
Polarisability X Z at frequency 0.000000000 OK
Polarisability Y Z at frequency 0.000000000 OK
Polarisability Z Z at frequency 0.000000000 OK
Polarisability X X at frequency 0.100000000 OK
Polarisability Y X at frequency 0.100000000 OK
Polarisability Z X at frequency 0.100000000 OK
Polarisability X Y at frequency 0.100000000 OK
Polarisability Y Y at frequency 0.100000000 OK
Polarisability Z Y at frequency 0.100000000 OK
Polarisability X Z at frequency 0.100000000 OK
Polarisability Y Z at frequency 0.100000000 OK
Polarisability Z Z at frequency 0.100000000 OK
LR polarizability tests completed successfully!
PASS: test_lr_pol.sh
Testing three h2o with HF and mixed basis 6-31G 6-31G* 6-31G**
Inline main molecule with 9 atoms.
Assigning range MAIN 0 [0:2] = 6-31G
Assigning range MAIN 1 [3:5] = 6-31Gs
computed -228.016771306
reference -228.016771000
OK
Mixed basis set tests completed successfully!
PASS: test_mixedbasis.sh
Testing Li ROHF 3-21G
computed -7.381510983
reference -7.381510983
OK
Testing O2 SVWN5/6-31Gss
computed -149.250773842
reference -149.250773843
OK
Testing H2O[+] B3LYP/6-31Gss
computed -75.860561653
reference -75.860561961
OK
Restricted Open-shell tests completed successfully!
PASS: test_roks.sh
Testing H UHF STO-3G
computed -0.466581855
reference -0.466581900
OK
Testing H UHF 6-31G**
computed -0.498232911
reference -0.498232900
OK
Testing H2[+] UHF STO-3G
computed -0.538511345
reference -0.538511300
OK
Testing Be[-] UHF STO-2G
computed -13.662578159
reference -13.662579200
OK
Testing Be[-] UHF 6-31G*
computed -14.493903834
reference -14.493903900
OK
computed 0.752685357
reference 0.752685000
OK
Unrestricted Hartree-Fock tests completed successfully!
PASS: test_uhf.sh
Testing h2 FCI 6-31G**
computed -0.033869092
reference -0.033870000
OK
Testing h2o FCI STO-3G
computed -75.012425819
reference -75.012425800
OK
Testing h2o[+] FCI STO-3G
computed -74.694771329
reference -74.694771300
OK
Configuration Interaction [CI] tests completed successfully!
PASS: test_ci.sh
===================
All 25 tests passed
===================
make[4]: Leaving directory `/«PKGBUILDDIR»/test'
make[3]: Leaving directory `/«PKGBUILDDIR»/test'
Making check in documentation/source
make[3]: Entering directory `/«PKGBUILDDIR»/documentation/source'
make[3]: Nothing to be done for `check'.
make[3]: Leaving directory `/«PKGBUILDDIR»/documentation/source'
make[3]: Entering directory `/«PKGBUILDDIR»'
make[3]: Nothing to be done for `check-am'.
make[3]: Leaving directory `/«PKGBUILDDIR»'
make[2]: Leaving directory `/«PKGBUILDDIR»'
make[1]: Leaving directory `/«PKGBUILDDIR»'
fakeroot debian/rules binary-arch
dh binary-arch --with autotools_dev --parallel
dh_testroot -a -O--parallel
dh_prep -a -O--parallel
debian/rules override_dh_auto_install
make[1]: Entering directory `/«PKGBUILDDIR»'
dh_auto_install
make[2]: Entering directory `/«PKGBUILDDIR»'
Making install in source
make[3]: Entering directory `/«PKGBUILDDIR»/source'
make install-recursive
make[4]: Entering directory `/«PKGBUILDDIR»/source'
Making install in basisset
make[5]: Entering directory `/«PKGBUILDDIR»/source/basisset'
make[6]: Entering directory `/«PKGBUILDDIR»/source/basisset'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/basisset'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/basisset'
Making install in ci
make[5]: Entering directory `/«PKGBUILDDIR»/source/ci'
make[6]: Entering directory `/«PKGBUILDDIR»/source/ci'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/ci'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/ci'
Making install in matrix
make[5]: Entering directory `/«PKGBUILDDIR»/source/matrix'
Making install in template_lapack
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
Making install in blas
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
make[8]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
make[8]: Nothing to be done for `install-exec-am'.
make[8]: Nothing to be done for `install-data-am'.
make[8]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/blas'
Making install in lapack
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[8]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[8]: Nothing to be done for `install-exec-am'.
make[8]: Nothing to be done for `install-data-am'.
make[8]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack/lapack'
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[8]: Entering directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[8]: Nothing to be done for `install-exec-am'.
make[8]: Nothing to be done for `install-data-am'.
make[8]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix/template_lapack'
make[6]: Entering directory `/«PKGBUILDDIR»/source/matrix'
make[7]: Entering directory `/«PKGBUILDDIR»/source/matrix'
make[7]: Nothing to be done for `install-exec-am'.
make[7]: Nothing to be done for `install-data-am'.
make[7]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
make[6]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/matrix'
Making install in densfromf
make[5]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
Making install in purification
make[6]: Entering directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[7]: Entering directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[7]: Nothing to be done for `install-exec-am'.
make[7]: Nothing to be done for `install-data-am'.
make[7]: Leaving directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[6]: Leaving directory `/«PKGBUILDDIR»/source/densfromf/purification'
make[6]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
make[7]: Entering directory `/«PKGBUILDDIR»/source/densfromf'
make[7]: Nothing to be done for `install-exec-am'.
make[7]: Nothing to be done for `install-data-am'.
make[7]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
make[6]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/densfromf'
Making install in dft
make[5]: Entering directory `/«PKGBUILDDIR»/source/dft'
make[6]: Entering directory `/«PKGBUILDDIR»/source/dft'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/dft'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/dft'
Making install in electron_dynamics
make[5]: Entering directory `/«PKGBUILDDIR»/source/electron_dynamics'
make[6]: Entering directory `/«PKGBUILDDIR»/source/electron_dynamics'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/electron_dynamics'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/electron_dynamics'
Making install in integrals
make[5]: Entering directory `/«PKGBUILDDIR»/source/integrals'
make[6]: Entering directory `/«PKGBUILDDIR»/source/integrals'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/integrals'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/integrals'
Making install in scf
make[5]: Entering directory `/«PKGBUILDDIR»/source/scf'
make[6]: Entering directory `/«PKGBUILDDIR»/source/scf'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/scf'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/scf'
Making install in utilities
make[5]: Entering directory `/«PKGBUILDDIR»/source/utilities'
make[6]: Entering directory `/«PKGBUILDDIR»/source/utilities'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/utilities'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/utilities'
Making install in utilities_basic
make[5]: Entering directory `/«PKGBUILDDIR»/source/utilities_basic'
make[6]: Entering directory `/«PKGBUILDDIR»/source/utilities_basic'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/utilities_basic'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/utilities_basic'
Making install in utilities_cht
make[5]: Entering directory `/«PKGBUILDDIR»/source/utilities_cht'
make[6]: Entering directory `/«PKGBUILDDIR»/source/utilities_cht'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/utilities_cht'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/utilities_cht'
Making install in .
make[5]: Entering directory `/«PKGBUILDDIR»/source'
make[6]: Entering directory `/«PKGBUILDDIR»/source'
make[6]: Nothing to be done for `install-data-am'.
test -z "/usr/bin" || /bin/mkdir -p "/«PKGBUILDDIR»/debian/ergo/usr/bin"
/usr/bin/install -c ergo '/«PKGBUILDDIR»/debian/ergo/usr/bin'
make[6]: Leaving directory `/«PKGBUILDDIR»/source'
make[5]: Leaving directory `/«PKGBUILDDIR»/source'
Making install in tddft
make[5]: Entering directory `/«PKGBUILDDIR»/source/tddft'
make[6]: Entering directory `/«PKGBUILDDIR»/source/tddft'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/tddft'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/tddft'
Making install in test
make[5]: Entering directory `/«PKGBUILDDIR»/source/test'
make[6]: Entering directory `/«PKGBUILDDIR»/source/test'
make[6]: Nothing to be done for `install-exec-am'.
make[6]: Nothing to be done for `install-data-am'.
make[6]: Leaving directory `/«PKGBUILDDIR»/source/test'
make[5]: Leaving directory `/«PKGBUILDDIR»/source/test'
make[4]: Leaving directory `/«PKGBUILDDIR»/source'
make[3]: Leaving directory `/«PKGBUILDDIR»/source'
Making install in basis
make[3]: Entering directory `/«PKGBUILDDIR»/basis'
make[4]: Entering directory `/«PKGBUILDDIR»/basis'
make[4]: Nothing to be done for `install-exec-am'.
test -z "/usr/share/ergo/basis" || /bin/mkdir -p "/«PKGBUILDDIR»/debian/ergo/usr/share/ergo/basis"
/usr/bin/install -c -m 644 hybrid-guess-basis 3-21G 3-21++G 4-31G 6-311G 6-31G 6-31Gs 6-31Gss 6-31+G 6-31++G 6-31++Gs 6-31++Gss 6-311++Gss 6-31Gfixed Ahlrichs-Coulomb-Fit AhlrichsDenFit Ahlrichs-pVDZ Ahlrichs-TZV AhlrichsVDZ Ahlrichs-VDZ AhlrichsVTZ Ahlrichs-VTZ Almlof-Taylor-ANO ano-1 ano-2 ano-3 ano-4 ano-5 aug-cc-pCV5Z aug-cc-pCVDZ aug-cc-pCVQZ aug-cc-pCVTZ aug-cc-pCVTZ-CTOCD-uc aug-cc-pV5Z aug-cc-pV6Z aug-cc-pVDZ aug-cc-pVQZ aug-cc-pVTZ aug-cc-pVTZ-J aug-pV7Z '/«PKGBUILDDIR»/debian/ergo/usr/share/ergo/basis'
/usr/bin/install -c -m 644 cc-pCV5Z cc-pCVDZ cc-pCVQZ cc-pCVTZ cc-pV(5+d)Z cc-pV5Z cc-pV5Zdenfit cc-pV5Z-DK cc-pV(6+d)Z cc-pV6Z cc-pV(D+d)Z cc-pVDZ cc-pVDZ-DK cc-pV(Q+d)Z cc-pVQZ cc-pVQZdenfit cc-pVQZ-DK cc-pV(T+d)Z cc-pVTZ cc-pVTZdenfit cc-pVTZ-DK cc-pwCV5Z cc-pwCVDZ cc-pwCVQZ cc-pwCVTZ DunningDZ DunningTZ ECP ECP_pseudo ecp-sdd-DZ ecp-sdd-pseudo GAMESS-PVTZ GAMESS-VTZ Huckel Huz-II Huz-III Huz-IIIsu3 Huz-IIsu2 Huz-IV Huz-IVsu4 '/«PKGBUILDDIR»/debian/ergo/usr/share/ergo/basis'
/usr/bin/install -c -m 644 japrtano McLean-Chandler-VTZ MIDI NASA-Ames-ANO NQvD pV6Z pV7Z raf-r RoosAugDZANO sad-J sadlej Sadlej-pVTZ Sadlej-pVTZ-J STO-1G STO-2G STO-3G STO-6G Turbomole-DZ Turbomole-DZP Turbomole-QZV Turbomole-QZVP Turbomole-QZVPP Turbomole-SV Turbomole-SVP Turbomole-TZ Turbomole-TZP Turbomole-TZV Turbomole-TZVP Turbomole-TZVPP Turbomole-TZVPPP Wachtersa+f '/«PKGBUILDDIR»/debian/ergo/usr/share/ergo/basis'
make[4]: Leaving directory `/«PKGBUILDDIR»/basis'
make[3]: Leaving directory `/«PKGBUILDDIR»/basis'
Making install in params
make[3]: Entering directory `/«PKGBUILDDIR»/params'
make[4]: Entering directory `/«PKGBUILDDIR»/params'
make[4]: Nothing to be done for `install-exec-am'.
make[4]: Nothing to be done for `install-data-am'.
make[4]: Leaving directory `/«PKGBUILDDIR»/params'
make[3]: Leaving directory `/«PKGBUILDDIR»/params'
Making install in mol
make[3]: Entering directory `/«PKGBUILDDIR»/mol'
make[4]: Entering directory `/«PKGBUILDDIR»/mol'
make[4]: Nothing to be done for `install-exec-am'.
make[4]: Nothing to be done for `install-data-am'.
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┌──────────────────────────────────────────────────────────────────────────────┐
│ Changes │
└──────────────────────────────────────────────────────────────────────────────┘
ergo_3.3.1-2_armhf.changes:
───────────────────────────
Format: 1.8
Date: Sat, 26 Oct 2013 11:05:49 +0200
Source: ergo
Binary: ergo
Architecture: armhf
Version: 3.3.1-2
Distribution: jessie-staging
Urgency: low
Maintainer: Raspbian wandboard test autobuilder <root@raspbian.org>
Changed-By: Michael Banck <mbanck@debian.org>
Description:
ergo - Quantum chemistry program for large-scale calculations
Changes:
ergo (3.3.1-2) unstable; urgency=low
.
* debian/patches/integrals_hermite_mips.patch: New patch, fixes a FTBFS error
on mips/mipsel by undefining the R3000 identifier which is already defined
on those architectures, by Jurica Stanojkovic.
Checksums-Sha1:
ca268b2f203c3f56a1f26518fa3ef0340c4994df 1929472 ergo_3.3.1-2_armhf.deb
Checksums-Sha256:
bd3fcf17687b759f327a92151836290d66b2d5cbcee5f2ef14887bc034f00aec 1929472 ergo_3.3.1-2_armhf.deb
Files:
e208089bd4e0fa41bda7fbc2514e9c1c 1929472 science optional ergo_3.3.1-2_armhf.deb
┌──────────────────────────────────────────────────────────────────────────────┐
│ Package contents │
└──────────────────────────────────────────────────────────────────────────────┘
ergo_3.3.1-2_armhf.deb
──────────────────────
new debian package, version 2.0.
size 1929472 bytes: control archive=4119 bytes.
1515 bytes, 31 lines control
7550 bytes, 115 lines md5sums
Package: ergo
Version: 3.3.1-2
Architecture: armhf
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 7688
Depends: libatlas3-base, libc6 (>= 2.7), libgcc1 (>= 1:4.4.0), libgomp1 (>= 4.2.1), liblapack3 | liblapack.so.3, libstdc++6 (>= 4.6)
Section: science
Priority: optional
Homepage: http://ergoscf.org/
Description: Quantum chemistry program for large-scale calculations
ErgoSCF is a quantum chemistry program for large-scale self-consistent field
calculations. It employs modern linear scaling techniques like fast multipole
methods, hierarchic sparse matrix algebra, density matrix purification, and
efficient integral screening. Linear scaling is achieved not only in terms of
CPU usage but also memory utilization. It uses Gaussian basis sets.
.
It can compute single-point energies for the following methods:
* Restricted and unrestricted Hartree-Fock (HF) theory
* Restricted and unrestricted Kohn-Sham density functional theory (DFT)
* Full Configuration-Interaction (FCI)
.
The following Exchange-Correlational (XC) density functionals are included:
* Local Density Approximation (LDA)
* Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
* Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP
.
Further features include:
* Linear response calculations (polarizabilities and excitation energies) for
restricted reference densities
* External electric fields
* Electron dynamics via Time-Dependent Hartree-Fock (TDHF)
drwxr-xr-x root/root 0 2013-11-25 07:16 ./
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drwxr-xr-x root/root 0 2013-11-25 07:16 ./usr/bin/
-rwxr-xr-x root/root 2388672 2013-11-25 07:16 ./usr/bin/ergo
drwxr-xr-x root/root 0 2013-11-25 07:16 ./usr/share/
drwxr-xr-x root/root 0 2013-11-25 07:16 ./usr/share/ergo/
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│ Post Build │
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Purging /«BUILDDIR»
Not cleaning session: cloned chroot in use
┌──────────────────────────────────────────────────────────────────────────────┐
│ Summary │
└──────────────────────────────────────────────────────────────────────────────┘
Build Architecture: armhf
Build-Space: 237640
Build-Time: 4493
Distribution: jessie-staging
Host Architecture: armhf
Install-Time: 187
Job: ergo_3.3.1-2
Machine Architecture: armhf
Package: ergo
Package-Time: 4733
Source-Version: 3.3.1-2
Space: 237640
Status: successful
Version: 3.3.1-2
────────────────────────────────────────────────────────────────────────────────
Finished at 20131125-0717
Build needed 01:18:53, 237640k disc space