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A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
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ZEN-29023: PKG/SPEC - expanse/0.17.3/cpu/b - Upgrade pyscf (and h5py) to pyscf 2.x or later #86

Closed mkandes closed 1 year ago

mkandes commented 1 year ago

The currently installed version of py-pyscf running into this bug [1] with the accompanying version of h5py.

[1]

https://github.com/pyscf/pyscf/issues/1003

mkandes commented 1 year ago

Update package.py file from spack/spack upstream.

[mkandes@login02 packages]$ pwd
/home/mkandes/.spack/0.17.3/cpu/b/var/spack/repos/mkandes/packages
[mkandes@login02 packages]$ mkdir py-pyscf/
[mkandes@login02 packages]$ cd py-pyscf/
[mkandes@login02 py-pyscf]$ wget https://raw.githubusercontent.com/spack/spack/5a5f7743694aeb3bae09c0cf7dfe7ba07effb7de/var/spack/repos/builtin/packages/py-pyscf/package.py
--2023-08-24 14:15:23--  https://raw.githubusercontent.com/spack/spack/5a5f7743694aeb3bae09c0cf7dfe7ba07effb7de/var/spack/repos/builtin/packages/py-pyscf/package.py
Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.108.133, 185.199.110.133, 185.199.109.133, ...
Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.108.133|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 2571 (2.5K) [text/plain]
Saving to: ‘package.py’

package.py          100%[===================>]   2.51K  --.-KB/s    in 0s      

2023-08-24 14:15:23 (82.7 MB/s) - ‘package.py’ saved [2571/2571]

[mkandes@login02 py-pyscf]$ vi package.py 
[mkandes@login02 py-pyscf]$
mkandes commented 1 year ago

Check the new package is available by running the spack info command.

[mkandes@login01 ~]$ spack info py-pyscf
PythonPackage:   py-pyscf

Description:
    PySCF is a collection of electronic structure programs powered by
    Python.

Homepage: https://pyscf.org

Maintainers: @adamjstewart

Externally Detectable: 
    False

Tags: 
    None

Preferred version:  
    2.2.0    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-2.2.0.tar.gz

Safe versions:  
    2.2.0    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-2.2.0.tar.gz
    2.1.1    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-2.1.1.tar.gz
    2.1.0    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-2.1.0.tar.gz
    2.0.1    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-2.0.1.tar.gz
    1.7.5    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-1.7.5.tar.gz
    1.7.3    https://files.pythonhosted.org/packages/source/p/pyscf/pyscf-1.7.3.tar.gz

Deprecated versions:  
    None

Variants:
    None

Installation Phases:
    build    install

Build Dependencies:
    blas   libcint  py-h5py   py-scipy       python
    cmake  libxc    py-numpy  py-setuptools  xcfun

Link Dependencies:
    blas  libcint  libxc  xcfun

Run Dependencies:
    py-h5py  py-numpy  py-scipy  python

Virtual Packages: 
    None

[mkandes@login01 ~]$
mkandes commented 1 year ago

Download previous spec build script as a template and update to the latest version.

[mkandes@login02 specs]$ pwd
/home/mkandes/.spack/0.17.3/cpu/b/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs
[mkandes@login02 specs]$ wget https://raw.githubusercontent.com/sdsc/spack/sdsc-0.17.3/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc%4010.2.0/py-pyscf%401.7.5.sh
--2023-08-24 14:17:33--  https://raw.githubusercontent.com/sdsc/spack/sdsc-0.17.3/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc%4010.2.0/py-pyscf%401.7.5.sh
Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.111.133, 185.199.110.133, 185.199.108.133, ...
Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.111.133|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 2255 (2.2K) [text/plain]
Saving to: ‘py-pyscf@1.7.5.sh’

py-pyscf@1.7.5.sh   100%[===================>]   2.20K  --.-KB/s    in 0s      

2023-08-24 14:17:34 (32.4 MB/s) - ‘py-pyscf@1.7.5.sh’ saved [2255/2255]

[mkandes@login02 specs]$ mv py-pyscf@1.7.5.sh py-pyscf@2.2.0.sh
[mkandes@login02 specs]$ vi py-pyscf@2.2.0.sh 
[mkandes@login02 specs]$ cat py-pyscf@2.2.0.sh 
#!/usr/bin/env bash

#SBATCH --job-name=py-pyscf@2.2.0
#SBATCH --account=use300
##SBATCH --reservation=root_73
#SBATCH --partition=ind-shared
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=16
#SBATCH --mem=32G
#SBATCH --time=00:30:00
#SBATCH --output=%x.o%j.%N

declare -xr LOCAL_TIME="$(date +'%Y%m%dT%H%M%S%z')"
declare -xir UNIX_TIME="$(date +'%s')"

declare -xr LOCAL_SCRATCH_DIR="/scratch/${USER}/job_${SLURM_JOB_ID}"
declare -xr TMPDIR="${LOCAL_SCRATCH_DIR}"

declare -xr SYSTEM_NAME='expanse'

declare -xr SPACK_VERSION='0.17.3'
declare -xr SPACK_INSTANCE_NAME='cpu'
declare -xr SPACK_INSTANCE_VERSION='b'
declare -xr SPACK_INSTANCE_DIR="/cm/shared/apps/spack/${SPACK_VERSION}/${SPACK_INSTANCE_NAME}/${SPACK_INSTANCE_VERSION}"

declare -xr SLURM_JOB_SCRIPT="$(scontrol show job ${SLURM_JOB_ID} | awk -F= '/Command=/{print $2}')"
declare -xr SLURM_JOB_MD5SUM="$(md5sum ${SLURM_JOB_SCRIPT})"

declare -xr SCHEDULER_MODULE='slurm'

echo "${UNIX_TIME} ${SLURM_JOB_ID} ${SLURM_JOB_MD5SUM} ${SLURM_JOB_DEPENDENCY}" 
echo ""

cat "${SLURM_JOB_SCRIPT}"

module purge
module load "${SCHEDULER_MODULE}"
module list
. "${SPACK_INSTANCE_DIR}/share/spack/setup-env.sh"
shopt -s expand_aliases
source ~/.bashrc

declare -xr SPACK_PACKAGE='py-pyscf@2.2.0'
declare -xr SPACK_COMPILER='gcc@10.2.0'
declare -xr SPACK_VARIANTS=''
declare -xr SPACK_DEPENDENCIES="^py-h5py@3.4.0/$(spack find --format '{hash:7}' py-h5py@3.4.0  % ${SPACK_COMPILER} ~mpi) ^py-scipy@1.5.4/$(spack find --format '{hash:7}' py-scipy@1.5.4 % ${SPACK_COMPILER})"
declare -xr SPACK_SPEC="${SPACK_PACKAGE} % ${SPACK_COMPILER} ${SPACK_VARIANTS} ${SPACK_DEPENDENCIES}"

printenv

spack config get compilers  
spack config get config  
spack config get mirrors
spack config get modules
spack config get packages
spack config get repos
spack config get upstreams

time -p spack spec --long --namespaces --types --reuse "${SPACK_SPEC}"
if [[ "${?}" -ne 0 ]]; then
  echo 'ERROR: spack concretization failed.'
  exit 1
fi

time -p spack install --jobs "${SLURM_CPUS_PER_TASK}" --fail-fast --yes-to-all --reuse "${SPACK_SPEC}"
if [[ "${?}" -ne 0 ]]; then
  echo 'ERROR: spack install failed.'
  exit 1
fi

spack module lmod refresh --delete-tree -y

#sbatch --dependency="afterok:${SLURM_JOB_ID}" 'libbeagle@3.1.2.sh'

sleep 30
[mkandes@login02 specs]$
mkandes commented 1 year ago

Run spec build.

[mkandes@login02 specs]$ sbatch py-pyscf@2.2.0.sh 
Submitted batch job 24819894
[mkandes@login02 specs]$ squeue -u $USER
             JOBID PARTITION     NAME     USER ST       TIME  NODES NODELIST(REASON)
       24578139_11   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_12   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_13   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_14   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_15   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_16   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_17   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_18   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_19   compute tar-ilsv  mkandes PD       0:00      1 (JobArrayTaskLimit)
       24578139_10   compute tar-ilsv  mkandes  R      16:23      1 exp-1-17
          24819894 ind-share py-pyscf  mkandes  R       0:05      1 exp-15-01
[mkandes@login02 specs]$
mkandes commented 1 year ago

Build succeeded.

==> Installing py-pyscf-2.2.0-n2rse3rzhnabpbioix7b2jke7ntpwyry
==> No binary for py-pyscf-2.2.0-n2rse3rzhnabpbioix7b2jke7ntpwyry found: installing from source
==> Using cached archive: /home/mkandes/.spack/0.17.3/cpu/b/var/spack/cache/_source-cache/archive/8f/8f65042cf7e86aa5088756988eb90418befcd18f07a6b8c597229a5f2ba4f644.tar.gz
==> No patches needed for py-pyscf
==> py-pyscf: Executing phase: 'build'
==> py-pyscf: Executing phase: 'install'
==> py-pyscf: Successfully installed py-pyscf-2.2.0-n2rse3rzhnabpbioix7b2jke7ntpwyry
  Fetch: 0.03s.  Build: 56m 34.58s.  Total: 56m 34.61s.
[+] /home/mkandes/.spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-n2rse3rzhnabpbioix7b2jke7ntpwyry
real 4015.88
user 4345.25
sys 67.79
==> Regenerating lmod module files
mkandes commented 1 year ago

Re-sync personal fork with sdsc/spack upstream.

[mkandes@login02 etc]$ pwd
/home/mkandes/software/spack/repos/mkandes/etc
[mkandes@login02 etc]$ git checkout sdsc-0.17.3
Switched to branch 'sdsc-0.17.3'
Your branch is up to date with 'origin/sdsc-0.17.3'.
[mkandes@login02 etc]$ git branch
* sdsc-0.17.3
  sdsc-0.17.3-gh-33-spec-abinit
  sdsc-0.17.3-gh-46-pkg-spec-wannier90
[mkandes@login02 etc]$ git fetch --tags upstream
remote: Enumerating objects: 14, done.
remote: Counting objects: 100% (14/14), done.
remote: Compressing objects: 100% (5/5), done.
remote: Total 14 (delta 5), reused 14 (delta 5), pack-reused 0
Unpacking objects: 100% (14/14), 11.99 KiB | 15.00 KiB/s, done.
From https://github.com/sdsc/spack
   0897147105..bccf259f4f  sdsc-0.17.3 -> upstream/sdsc-0.17.3
[mkandes@login02 etc]$ git merge upstream/sdsc-0.17.3
Updating 0897147105..bccf259f4f
Fast-forward
 .../openmpi@4.1.3/abinit@9.4.2.o24818063.exp-15-56 | 761 +++++++++++++++++++++
 .../specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.sh |  76 ++
 .../gcc@10.2.0/openmpi@4.1.3/wannier90@3.1.0.sh    |   2 +-
 3 files changed, 838 insertions(+), 1 deletion(-)
 create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.o24818063.exp-15-56
 create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/openmpi@4.1.3/abinit@9.4.2.sh
[mkandes@login02 etc]$ git log
commit bccf259f4f655cd214f3252dc2166b721fba8bea (HEAD -> sdsc-0.17.3, upstream/sdsc-0.17.3)
Author: Marty Kandes <mkandes@sdsc.edu>
Date:   Thu Aug 24 12:31:56 2023 -0700

    Deploy abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 into exp/0.17.3/cpu/b

commit c8c44dd1dd31c9b9f64fe530a32597ff1890d39e
Merge: 0897147105 873d6f5d2e
Author: Marty Kandes <mkandes@sdsc.edu>
Date:   Thu Aug 24 12:01:35 2023 -0700

    Merge pull request #95 from mkandes/sdsc-0.17.3-gh-33-spec-abinit

    Add abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/cpu/b

commit 873d6f5d2ec79acf562a2c1e578024788b5b4280 (origin/sdsc-0.17.3-gh-33-spec-abinit, sdsc-0.17.3-gh-33-spec-abinit)
Author: Marty Kandes <mkandes@sdsc.edu>
Date:   Thu Aug 24 11:59:22 2023 -0700

    Add abinit@9.4.2 % gcc@10.2.0 ^openmpi@4.1.3 to expanse/0.17.3/cpu/b

[mkandes@login02 etc]$ git push
Username for 'https://github.com': mkandes
Password for 'https://mkandes@github.com': 
Enumerating objects: 36, done.
Counting objects: 100% (36/36), done.
Delta compression using up to 64 threads
Compressing objects: 100% (10/10), done.
Writing objects: 100% (14/14), 12.01 KiB | 6.00 MiB/s, done.
Total 14 (delta 5), reused 0 (delta 0), pack-reused 0
remote: Resolving deltas: 100% (5/5), completed with 5 local objects.
To https://github.com/mkandes/spack.git
   0897147105..bccf259f4f  sdsc-0.17.3 -> sdsc-0.17.3
[mkandes@login02 etc]$
mkandes commented 1 year ago

Commit changes and push to personal fork on GitHub.

[mkandes@login02 gcc@10.2.0]$ cp /home/mkandes/.spack/0.17.3/cpu/b/etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/py-pyscf@2.2.0.sh ./
[mkandes@login02 gcc@10.2.0]$ git add py-pyscf@2.2.0.sh 
[mkandes@login02 gcc@10.2.0]$ git status
On branch sdsc-0.17.3-gh-86-pkg-spec-pyscf
Changes to be committed:
  (use "git restore --staged <file>..." to unstage)
    new file:   py-pyscf@2.2.0.sh
    new file:   ../../../../../../../../../var/spack/repos/sdsc/packages/py-pyscf/package.py

[mkandes@login02 gcc@10.2.0]$ git commit
[sdsc-0.17.3-gh-86-pkg-spec-pyscf c130e8c2e1] Add py-pyscf@2.2.0 % gcc@10.2.0 to expanse/0.17.3/cpu/b
 2 files changed, 134 insertions(+)
 create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/py-pyscf@2.2.0.sh
 create mode 100644 var/spack/repos/sdsc/packages/py-pyscf/package.py
[mkandes@login02 gcc@10.2.0]$ git push
fatal: The current branch sdsc-0.17.3-gh-86-pkg-spec-pyscf has no upstream branch.
To push the current branch and set the remote as upstream, use

    git push --set-upstream origin sdsc-0.17.3-gh-86-pkg-spec-pyscf

To have this happen automatically for branches without a tracking
upstream, see 'push.autoSetupRemote' in 'git help config'.

[mkandes@login02 gcc@10.2.0]$ git push --set-upstream origin sdsc-0.17.3-gh-86-pkg-spec-pyscf
Enumerating objects: 34, done.
Counting objects: 100% (34/34), done.
Delta compression using up to 64 threads
Compressing objects: 100% (13/13), done.
Writing objects: 100% (19/19), 3.40 KiB | 3.40 MiB/s, done.
Total 19 (delta 6), reused 0 (delta 0), pack-reused 0
remote: Resolving deltas: 100% (6/6), completed with 6 local objects.
remote: 
remote: Create a pull request for 'sdsc-0.17.3-gh-86-pkg-spec-pyscf' on GitHub by visiting:
remote:      https://github.com/mkandes/spack/pull/new/sdsc-0.17.3-gh-86-pkg-spec-pyscf
remote: 
To https://github.com/mkandes/spack.git
 * [new branch]            sdsc-0.17.3-gh-86-pkg-spec-pyscf -> sdsc-0.17.3-gh-86-pkg-spec-pyscf
branch 'sdsc-0.17.3-gh-86-pkg-spec-pyscf' set up to track 'origin/sdsc-0.17.3-gh-86-pkg-spec-pyscf'.
[mkandes@login02 gcc@10.2.0]$
mkandes commented 1 year ago

Create and merge pull request into sdsc-0.17.3 deployment branch in sdsc/spack repo. https://github.com/sdsc/spack/pull/96

mkandes commented 1 year ago

Pull changes into production instance.

[mkandes@login01 ~]$ !490
sudo -u spack_cpu ssh spack_cpu@login.expanse.sdsc.edu
PIN+Yubi: 
Welcome to Bright release         9.0

                                                         Based on Rocky Linux 8
                                                                    ID: #000002

--------------------------------------------------------------------------------

                                 WELCOME TO
                  _______  __ ____  ___    _   _______ ______
                 / ____/ |/ // __ \/   |  / | / / ___// ____/
                / __/  |   // /_/ / /| | /  |/ /\__ \/ __/
               / /___ /   |/ ____/ ___ |/ /|  /___/ / /___
              /_____//_/|_/_/   /_/  |_/_/ |_//____/_____/

--------------------------------------------------------------------------------

Use the following commands to adjust your environment:

'module avail'            - show available modules
'module add <module>'     - adds a module to your environment for this session
'module initadd <module>' - configure module to be loaded at every login

-------------------------------------------------------------------------------
Last login: Thu Aug 24 09:14:10 2023 from 198.202.100.13
[spack_cpu@login01 ~]$ srun --partition=ind-shared --reservation=root_73  --account=use300 --nodes=1 --nodelist=exp-15-56 --ntasks-per-node=1 --cpus-per-task=16 --mem=32G --time=12:00:00 --pty --wait=0 /bin/bash
[spack_cpu@exp-15-56 ~]$ cd /cm/shared/apps/spack/0.17.3/cpu/b/
[spack_cpu@exp-15-56 b]$ git stash
No local changes to save
[spack_cpu@exp-15-56 b]$ git pull
remote: Enumerating objects: 20, done.
remote: Counting objects: 100% (20/20), done.
remote: Compressing objects: 100% (8/8), done.
remote: Total 20 (delta 6), reused 19 (delta 6), pack-reused 0
Unpacking objects: 100% (20/20), 4.03 KiB | 242.00 KiB/s, done.
From https://github.com/sdsc/spack
   bccf259f4f..51587b942f  sdsc-0.17.3 -> origin/sdsc-0.17.3
Updating bccf259f4f..51587b942f
Fast-forward
 .../cpu/b/specs/gcc@10.2.0/py-pyscf@2.2.0.sh       | 76 ++++++++++++++++++++++
 var/spack/repos/sdsc/packages/py-pyscf/package.py  | 58 +++++++++++++++++
 2 files changed, 134 insertions(+)
 create mode 100644 etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/py-pyscf@2.2.0.sh
 create mode 100644 var/spack/repos/sdsc/packages/py-pyscf/package.py
[spack_cpu@exp-15-56 b]$ git stash pop
No stash entries found.
[spack_cpu@exp-15-56 b]$ git log
commit 51587b942fc15a9f7a95b10976f84be2806d8658 (HEAD -> sdsc-0.17.3, origin/sdsc-0.17.3, origin/HEAD)
Merge: bccf259f4f c130e8c2e1
Author: Marty Kandes <mkandes@sdsc.edu>
Date:   Thu Aug 24 19:09:24 2023 -0700

    Merge pull request #96 from mkandes/sdsc-0.17.3-gh-86-pkg-spec-pyscf

    Add py-pyscf@2.2.0 % gcc@10.2.0 to expanse/0.17.3/cpu/b

commit c130e8c2e123d9d1b23847640d8bd41776f2458a
Author: Marty Kandes <mkandes@sdsc.edu>
Date:   Thu Aug 24 19:05:44 2023 -0700

    Add py-pyscf@2.2.0 % gcc@10.2.0 to expanse/0.17.3/cpu/b

    Also includes an updated and modifed package.py file for pyscf from the
    spack/spack develop branch to support the latest versions available. The
    package.py file was added to the custom sdsc package repo.

commit bccf259f4f655cd214f3252dc2166b721fba8bea
Author: Marty Kandes <mkandes@sdsc.edu>
Date:   Thu Aug 24 12:31:56 2023 -0700
[spack_cpu@exp-15-56 b]$
mkandes commented 1 year ago

Run spec build.

[spack_cpu@exp-15-56 b]$ cd etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/
[spack_cpu@exp-15-56 gcc@10.2.0]$ sbatch py-pyscf@2.2.0.sh 
Submitted batch job 24825642
[spack_cpu@exp-15-56 gcc@10.2.0]$ squeue -u $USER
             JOBID PARTITION     NAME     USER ST       TIME  NODES NODELIST(REASON)
          24825642 ind-share py-pyscf spack_cp  R       0:03      1 exp-15-56
          24825629 ind-share     bash spack_cp  R       2:50      1 exp-15-56
[spack_cpu@exp-15-56 gcc@10.2.0]$
mkandes commented 1 year ago

Build succeeded. Example test job ran successfully as well.

[mkandes@login01 pyscf_tests]$ pwd
/expanse/lustre/projects/use300/mkandes/tickets/ZEN-29023/pyscf_tests
[mkandes@login01 pyscf_tests]$ ls
aa_ie.py                        aa_out_b3lyp_ccpvtz.txt  b3lyp.out      g-b3lyp-ie.txt   hfofhf.py                       run-pyscf.sh  testscf.txt
aa_ie_serial.py                 aout_acc.txt             cc             g-ccsdt-ie.py    hfofhf-test.o24830868.exp-9-55  run.sh
aa_out_b3lyp_ccpvqz.txt         aout_b3lyp_ccpvqz.txt    ccsdt.out      glycine_dz.txt   oldrun.sh                       sinple.sh
aa_out_b3lyp_ccpvtz_serial.txt  aout.txt                 g-b3lyp-ie.py  glycine-test.py  runlong.sh                      tempout
[mkandes@login01 pyscf_tests]$ cat run-pyscf.sh 
#!/usr/bin/env bash

#SBATCH --job-name=hfofhf-test
#SBATCH --account=use300
#SBATCH --partition=debug
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=1
#SBATCH --mem=1G
#SBATCH --time=00:30:00
#SBATCH --output=%x.o%j.%N

module reset
module load gcc/10.2.0
module load py-pyscf/2.2.0
module list
printenv

time -p python3 hfofhf.py

[mkandes@login01 pyscf_tests]$ cat hfofhf-test.o24830868.exp-9-55
Resetting modules to system default. Reseting $MODULEPATH back to system default. All extra directories will be removed from $MODULEPATH.

Currently Loaded Modules:
  1) shared                        9) hdf5/1.10.7/xexa2gl
  2) cpu/0.17.3b             (c)  10) python/3.8.12/7zdjza7
  3) slurm/expanse/21.08.8        11) py-setuptools/58.2.0/eefp7mw
  4) sdsc/1.0                     12) py-numpy/1.20.3/4o6jrav
  5) DefaultModules               13) py-h5py/3.4.0/6r2uqxn
  6) gcc/10.2.0/npcyll4           14) py-scipy/1.5.4/u7skc52
  7) libxc/5.1.5/2yb6cx6          15) py-pyscf/2.2.0/7cmdavf
  8) openblas/0.3.18/fgk2tlu

  Where:
   c:  built natively for AMD Rome

LD_LIBRARY_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb/lib:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/lib64:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/lib:/cm/shared/apps/slurm/current/lib64/slurm:/cm/shared/apps/slurm/current/lib64
LS_COLORS=rs=0:di=38;5;33:ln=38;5;51:mh=00:pi=40;38;5;11:so=38;5;13:do=38;5;5:bd=48;5;232;38;5;11:cd=48;5;232;38;5;3:or=48;5;232;38;5;9:mi=01;05;37;41:su=48;5;196;38;5;15:sg=48;5;11;38;5;16:ca=48;5;196;38;5;226:tw=48;5;10;38;5;16:ow=48;5;10;38;5;21:st=48;5;21;38;5;15:ex=38;5;40:*.tar=38;5;9:*.tgz=38;5;9:*.arc=38;5;9:*.arj=38;5;9:*.taz=38;5;9:*.lha=38;5;9:*.lz4=38;5;9:*.lzh=38;5;9:*.lzma=38;5;9:*.tlz=38;5;9:*.txz=38;5;9:*.tzo=38;5;9:*.t7z=38;5;9:*.zip=38;5;9:*.z=38;5;9:*.dz=38;5;9:*.gz=38;5;9:*.lrz=38;5;9:*.lz=38;5;9:*.lzo=38;5;9:*.xz=38;5;9:*.zst=38;5;9:*.tzst=38;5;9:*.bz2=38;5;9:*.bz=38;5;9:*.tbz=38;5;9:*.tbz2=38;5;9:*.tz=38;5;9:*.deb=38;5;9:*.rpm=38;5;9:*.jar=38;5;9:*.war=38;5;9:*.ear=38;5;9:*.sar=38;5;9:*.rar=38;5;9:*.alz=38;5;9:*.ace=38;5;9:*.zoo=38;5;9:*.cpio=38;5;9:*.7z=38;5;9:*.rz=38;5;9:*.cab=38;5;9:*.wim=38;5;9:*.swm=38;5;9:*.dwm=38;5;9:*.esd=38;5;9:*.jpg=38;5;13:*.jpeg=38;5;13:*.mjpg=38;5;13:*.mjpeg=38;5;13:*.gif=38;5;13:*.bmp=38;5;13:*.pbm=38;5;13:*.pgm=38;5;13:*.ppm=38;5;13:*.tga=38;5;13:*.xbm=38;5;13:*.xpm=38;5;13:*.tif=38;5;13:*.tiff=38;5;13:*.png=38;5;13:*.svg=38;5;13:*.svgz=38;5;13:*.mng=38;5;13:*.pcx=38;5;13:*.mov=38;5;13:*.mpg=38;5;13:*.mpeg=38;5;13:*.m2v=38;5;13:*.mkv=38;5;13:*.webm=38;5;13:*.ogm=38;5;13:*.mp4=38;5;13:*.m4v=38;5;13:*.mp4v=38;5;13:*.vob=38;5;13:*.qt=38;5;13:*.nuv=38;5;13:*.wmv=38;5;13:*.asf=38;5;13:*.rm=38;5;13:*.rmvb=38;5;13:*.flc=38;5;13:*.avi=38;5;13:*.fli=38;5;13:*.flv=38;5;13:*.gl=38;5;13:*.dl=38;5;13:*.xcf=38;5;13:*.xwd=38;5;13:*.yuv=38;5;13:*.cgm=38;5;13:*.emf=38;5;13:*.ogv=38;5;13:*.ogx=38;5;13:*.aac=38;5;45:*.au=38;5;45:*.flac=38;5;45:*.m4a=38;5;45:*.mid=38;5;45:*.midi=38;5;45:*.mka=38;5;45:*.mp3=38;5;45:*.mpc=38;5;45:*.ogg=38;5;45:*.ra=38;5;45:*.wav=38;5;45:*.oga=38;5;45:*.opus=38;5;45:*.spx=38;5;45:*.xspf=38;5;45:
PYTHONHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i
SLURM_NODEID=0
SLURM_TASK_PID=1431465
__LMOD_REF_COUNT_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs/bin:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/bin:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7/bin:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs/bin:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb/bin:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/bin:1;/cm/shared/apps/sdsc/1.0/bin:1;/cm/shared/apps/sdsc/1.0/sbin:1;/cm/shared/apps/slurm/current/sbin:1;/cm/shared/apps/slurm/current/bin:1;/home/mkandes/.local/bin:1;/home/mkandes/bin:1;/usr/local/bin:1;/usr/bin:1;/usr/local/sbin:1;/usr/sbin:1
_ModuleTable002_=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
SSH_CONNECTION=208.58.214.56 57280 198.202.100.13 22
SLURM_PRIO_PROCESS=0
LANG=en_US.UTF-8
PY_PYSCFHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati
SLURM_SUBMIT_DIR=/expanse/lustre/projects/use300/mkandes/tickets/ZEN-29023/pyscf_tests
HISTCONTROL=ignoredups
SDSC_BIN=/cm/shared/apps/sdsc/1.0/bin
_ModuleTable008_=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
LMOD_FAMILY_COMPILER_VERSION=npcyll4
HOSTNAME=exp-9-55
LMOD_SYSTEM_DEFAULT_MODULES=DefaultModules
OLDPWD=/expanse/lustre/projects/use300/mkandes/tickets/ZEN-29023
__LMOD_REF_COUNT__LMFILES_=/cm/local/modulefiles/shared:1;/usr/share/modulefiles/cpu/0.17.3b.lua:1;/cm/local/modulefiles/slurm/expanse/21.08.8:1;/cm/shared/modulefiles/sdsc/1.0.lua:1;/usr/share/modulefiles/DefaultModules.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/Core/gcc/10.2.0/npcyll4.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/libxc/5.1.5/2yb6cx6.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/openblas/0.3.18/fgk2tlu.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/hdf5/1.10.7/xexa2gl.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/python/3.8.12/7zdjza7.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-setuptools/58.2.0/eefp7mw.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-numpy/1.20.3/4o6jrav.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-h5py/3.4.0/6r2uqxn.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-scipy/1.5.4/u7skc52.lua:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-pyscf/2.2.0/7cmdavf.lua:1
SLURM_CPUS_PER_TASK=1
ENVIRONMENT=BATCH
_ModuleTable007_=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
SDSC_DIR=/cm/shared/apps/sdsc/1.0
OPENBLASHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs
SLURM_PROCID=0
SLURM_JOB_GID=300
__LMOD_REF_COUNT_LD_LIBRARY_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb/lib:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/lib64:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/lib:1;/cm/shared/apps/slurm/current/lib64/slurm:1;/cm/shared/apps/slurm/current/lib64:1
__LMOD_REF_COUNT_PKG_CONFIG_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/lib/pkgconfig:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7/lib/pkgconfig:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs/lib/pkgconfig:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb/lib/pkgconfig:1
SLURMD_NODENAME=exp-9-55
_ModuleTable004_=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
SLURM_TASKS_PER_NODE=1
__LMOD_REF_COUNT_PYTHONPATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot/lib/python3.8/site-packages:2;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5/lib/python3.8/site-packages:5;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs/lib/python3.8/site-packages:4;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq/lib/python3.8/site-packages:2;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati/lib/python3.8/site-packages:1
S_COLORS=auto
which_declare=declare -f
CC=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/bin/gcc
XDG_SESSION_ID=69411
SLURM_NNODES=1
USER=mkandes
PY_SCIPYHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot
_ModuleTable012_=ci9zaGFyZS9tb2R1bGVmaWxlczovdXNyL3NoYXJlL01vZHVsZXMvbW9kdWxlZmlsZXMiLH0=
SLURM_NTASKS_PER_NODE=1
__LMOD_REF_COUNT_MODULEPATH=/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0:1;/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/Core:1;/cm/local/modulefiles:1;/cm/shared/apps/access/modulefiles:1;/etc/modulefiles:1;/usr/share/modulefiles:1;/usr/share/Modules/modulefiles:1;/cm/shared/modulefiles:3
__LMOD_REF_COUNT_LOADEDMODULES=shared:1;cpu/0.17.3b:1;slurm/expanse/21.08.8:1;sdsc/1.0:1;DefaultModules:1;gcc/10.2.0/npcyll4:1;libxc/5.1.5/2yb6cx6:1;openblas/0.3.18/fgk2tlu:1;hdf5/1.10.7/xexa2gl:1;python/3.8.12/7zdjza7:1;py-setuptools/58.2.0/eefp7mw:1;py-numpy/1.20.3/4o6jrav:1;py-h5py/3.4.0/6r2uqxn:1;py-scipy/1.5.4/u7skc52:1;py-pyscf/2.2.0/7cmdavf:1
PWD=/expanse/lustre/projects/use300/mkandes/tickets/ZEN-29023/pyscf_tests
ENABLE_LMOD=1
SLURM_JOB_NODELIST=exp-9-55
HOME=/home/mkandes
SLURM_CLUSTER_NAME=expanse
CMAKE_PREFIX_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd
LMOD_COLORIZE=yes
SLURM_NODELIST=exp-9-55
LMOD_SYSHOST=expanse
SSH_CLIENT=208.58.214.56 57280 22
LMOD_VERSION=8.2.4
CPATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/include/python3.8:/cm/shared/apps/slurm/current/include
SLURM_NTASKS=1
LMOD_SETTARG_CMD=:
PY_NUMPYHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs
F77=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/bin/gfortran
SLURM_JOB_CPUS_PER_NODE=1
BASH_ENV=/usr/share/lmod/lmod/init/bash
PY_H5PYHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq
SDSC_SPACK_STACK=cpu
SLURM_TOPOLOGY_ADDR=exp-9-55
HDF5HOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7
SLURM_WORKING_CLUSTER=expanse:mgr1:6817:9472:109
__LMOD_REF_COUNT_LIBRARY_PATH=/cm/shared/apps/slurm/current/lib64/slurm:1;/cm/shared/apps/slurm/current/lib64:1
SLURM_JOB_NAME=hfofhf-test
TMPDIR=/tmp
LIBRARY_PATH=/cm/shared/apps/slurm/current/lib64/slurm:/cm/shared/apps/slurm/current/lib64
__LMOD_REF_COUNT_CMAKE_PREFIX_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd:1
LMOD_sys=Linux
_ModuleTable010_=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
SLURM_JOBID=24830868
_ModuleTable001_=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
SLURM_CONF=/cm/shared/apps/slurm/var/etc/expanse/slurm.conf
LOADEDMODULES=shared:cpu/0.17.3b:slurm/expanse/21.08.8:sdsc/1.0:DefaultModules:gcc/10.2.0/npcyll4:libxc/5.1.5/2yb6cx6:openblas/0.3.18/fgk2tlu:hdf5/1.10.7/xexa2gl:python/3.8.12/7zdjza7:py-setuptools/58.2.0/eefp7mw:py-numpy/1.20.3/4o6jrav:py-h5py/3.4.0/6r2uqxn:py-scipy/1.5.4/u7skc52:py-pyscf/2.2.0/7cmdavf
FC=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/bin/gfortran
_ModuleTable006_=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
__LMOD_REF_COUNT_MANPATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/share/man:1;/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/share/man:1;/cm/shared/apps/slurm/current/man:2;/usr/share/lmod/lmod/share/man:1;/usr/local/share/man:1;/usr/share/man:1;/cm/local/apps/environment-modules/current/share/man:1
_ModuleTable003_=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
SLURM_NODE_ALIASES=(null)
SLURM_JOB_QOS=debug-normal
LMOD_ROOT=/usr/share/lmod
SLURM_TOPOLOGY_ADDR_PATTERN=node
SSH_TTY=/dev/pts/128
MAIL=/var/spool/mail/mkandes
SLURM_CPUS_ON_NODE=1
CXX=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/bin/g++
LMOD_arch=x86_64
SLURM_JOB_NUM_NODES=1
__Init_Default_Modules=1
SLURM_MEM_PER_NODE=1024
CMD_WLM_CLUSTER_NAME=expanse
_ModuleTable009_=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
SHELL=/bin/bash
TERM=xterm-256color
SLURM_JOB_UID=501506
_ModuleTable_Sz_=12
__LMOD_REF_COUNT_CPATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/include/python3.8:1;/cm/shared/apps/slurm/current/include:1
SLURM_JOB_PARTITION=debug
SDSC_LIB=/cm/shared/apps/sdsc/1.0/lib
LMOD_FAMILY_COMPILER=gcc/10.2.0
SLURM_JOB_USER=mkandes
SLURM_NPROCS=1
SHLVL=2
LIBXCHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb
SLURM_SUBMIT_HOST=login01
PYTHONPATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-scipy-1.5.4-u7skc52ixrrlw3x7gbcwolecmb6536ot/lib/python3.8/site-packages:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5/lib/python3.8/site-packages:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs/lib/python3.8/site-packages:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-h5py-3.4.0-6r2uqxnsfswkbztccozygqelzdruxgnq/lib/python3.8/site-packages:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-pyscf-2.2.0-7cmdavff63is2swu2hlyqbdcp4cv3ati/lib/python3.8/site-packages
SDSC_SBIN=/cm/shared/apps/sdsc/1.0/sbin
SLURM_JOB_ACCOUNT=use300
MANPATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/share/man:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/share/man:/cm/shared/apps/slurm/current/man:/usr/share/lmod/lmod/share/man::/usr/local/share/man:/usr/share/man:/cm/local/apps/environment-modules/current/share/man
LMOD_PREPEND_BLOCK=normal
MODULEPATH=/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/Core:/cm/local/modulefiles:/cm/shared/apps/access/modulefiles:/etc/modulefiles:/usr/share/modulefiles:/usr/share/Modules/modulefiles:/cm/shared/modulefiles
SLURM_GTIDS=0
LOGNAME=mkandes
DBUS_SESSION_BUS_ADDRESS=unix:path=/run/user/501506/bus
XDG_RUNTIME_DIR=/run/user/501506
MODULEPATH_ROOT=/usr/share/modulefiles
LMOD_PACKAGE_PATH=/usr/share/lmod/etc/site/lmod
PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-numpy-1.20.3-4o6jravvq73xkkxdn7zqaa7zivapkjbs/bin:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/bin:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7/bin:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs/bin:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb/bin:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd/bin:/cm/shared/apps/sdsc/1.0/bin:/cm/shared/apps/sdsc/1.0/sbin:/cm/shared/apps/slurm/current/sbin:/cm/shared/apps/slurm/current/bin:/home/mkandes/.local/bin:/home/mkandes/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin
SLURM_JOB_ID=24830868
_LMFILES_=/cm/local/modulefiles/shared:/usr/share/modulefiles/cpu/0.17.3b.lua:/cm/local/modulefiles/slurm/expanse/21.08.8:/cm/shared/modulefiles/sdsc/1.0.lua:/usr/share/modulefiles/DefaultModules.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/Core/gcc/10.2.0/npcyll4.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/libxc/5.1.5/2yb6cx6.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/openblas/0.3.18/fgk2tlu.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/hdf5/1.10.7/xexa2gl.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/python/3.8.12/7zdjza7.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-setuptools/58.2.0/eefp7mw.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-numpy/1.20.3/4o6jrav.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-h5py/3.4.0/6r2uqxn.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-scipy/1.5.4/u7skc52.lua:/cm/shared/apps/spack/0.17.3/cpu/b/share/spack/lmod/linux-rocky8-x86_64/gcc/10.2.0/py-pyscf/2.2.0/7cmdavf.lua
DEBUGINFOD_URLS=https://debuginfod.centos.org/ 
GCCHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen/gcc-8.5.0/gcc-10.2.0-npcyll4gxjhf4tejksmdzlsl3d3usqpd
PY_SETUPTOOLSHOME=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/py-setuptools-58.2.0-eefp7mw6h4dsdn32evjnrj4s5q7nv5x5
MODULESHOME=/usr/share/lmod/lmod
PKG_CONFIG_PATH=/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/python-3.8.12-7zdjza7xxfccxr5syuaomd2fpvp2x35i/lib/pkgconfig:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/hdf5-1.10.7-xexa2gll6hf6okdatgrxiwhcjs2uepc7/lib/pkgconfig:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/openblas-0.3.18-fgk2tlu7bbymzbnkresz4zt5tyfmnbbs/lib/pkgconfig:/cm/shared/apps/spack/0.17.3/cpu/b/opt/spack/linux-rocky8-zen2/gcc-10.2.0/libxc-5.1.5-2yb6cx6otiu4gm27djl5yilakk6pc2tb/lib/pkgconfig
LMOD_SETTARG_FULL_SUPPORT=no
_ModuleTable011_=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
HISTSIZE=1000
SDSC_INC=/cm/shared/apps/sdsc/1.0/include
LMOD_PKG=/usr/share/lmod/lmod
_ModuleTable005_=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
LMOD_CMD=/usr/share/lmod/lmod/libexec/lmod
SLURM_LOCALID=0
LESSOPEN=||/usr/bin/lesspipe.sh %s
LMOD_FULL_SETTARG_SUPPORT=no
LMOD_DIR=/usr/share/lmod/lmod/libexec
BASH_FUNC_which%%=() {  ( alias;
 eval ${which_declare} ) | /usr/bin/which --tty-only --read-alias --read-functions --show-tilde --show-dot $@
}
BASH_FUNC_module%%=() {  eval $($LMOD_CMD bash "$@") && eval $(${LMOD_SETTARG_CMD:-:} -s sh)
}
BASH_FUNC_ml%%=() {  eval $($LMOD_DIR/ml_cmd "$@")
}
_=/usr/bin/printenv
converged SCF energy = -99.9873974403489
Wave-function symmetry = Coov
occupancy for each irrep:     A1  E1x  E1y  E2x  E2y
                               3    1    1    0    0
**** MO energy ****
MO #1 (A1 #1), energy= -26.280057441301 occ= 2
MO #2 (A1 #2), energy= -1.53365219237906 occ= 2
MO #3 (A1 #3), energy= -0.678597989219244 occ= 2
MO #4 (E1x #1), energy= -0.61342898403032 occ= 2
MO #5 (E1y #1), energy= -0.61342898403032 occ= 2
MO #6 (A1 #4), energy= 0.137118146058545 occ= 0
MO #7 (A1 #5), energy= 0.673695200583403 occ= 0
MO #8 (E1x #2), energy= 1.35287508928649 occ= 0
MO #9 (E1y #2), energy= 1.35287508928649 occ= 0
MO #10 (A1 #6), energy= 1.48918080509387 occ= 0
MO #11 (E1x #3), energy= 1.6283291996278 occ= 0
MO #12 (E1y #3), energy= 1.6283291996278 occ= 0
MO #13 (A1 #7), energy= 2.02124864674873 occ= 0
MO #14 (A1 #8), energy= 2.22702155259621 occ= 0
MO #15 (E2x #1), energy= 4.02031511918339 occ= 0
MO #16 (E2y #1), energy= 4.02031511918339 occ= 0
MO #17 (E1x #4), energy= 4.13945032265318 occ= 0
MO #18 (E1y #4), energy= 4.13945032265318 occ= 0
MO #19 (A1 #9), energy= 4.78402661578955 occ= 0
 ** Mulliken atomic charges  **
charge of  0H =      0.40385
charge of  1F =     -0.40385
Dipole moment(X, Y, Z, Debye):  0.00000,  0.00000, -2.30763
real 4.12
user 0.36
sys 0.15
[mkandes@login01 pyscf_tests]$
mkandes commented 1 year ago

Done. https://github.com/sdsc/spack/commit/29e2b21be9f48013768480725549df8ee1ee36ce