K python 3.6 version running (from Psi4conda-latest-py36-Linux-x86_64.sh). Note I did not conda update this version.
I ran the threading script with the --ldd, --psithon, --psiapi and plain with no arguments. I quote them all below. Meanwhile, grepping the desired and achieved scaling I have:
psiapi_threading.txt: NumPy@n4 : Psi4@n4 ratio (want ~1): 0.27
psiapi_threading.txt: Psi4@n1 : Psi4@n4 ratio (want ~4): 1.05
psithon_threading.txt: Psi4@n1 : Psi4@n4 ratio (want ~4): 1.77
threading.txt: NumPy@n4 : Psi4@n4 ratio (want ~1): 0.26
threading.txt: Psi4@n1 : Psi4@n4 ratio (want ~4): 0.97
threading.txt: Psi4@n1 : Psi4@n4 ratio (want ~4): 1.83
Does it all look reasonable? (at first glance no but we can’t always get what we want in scaling).
-------------------- full output without any options -------------
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Threads set to 1 by Python driver.
Threads set to 4 by Python driver.
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
Traceback (most recent call last):
File “/share/apps/psi4conda_36/bin/psi4”, line 247, in
exec(content)
File “”, line 42, in
File “/share/apps/psi4conda_36/lib//python3.6/site-packages/psi4/driver/p4util/util.py”, line 225, in compare_values
raise TestComparisonError(message)
TestComparisonError: Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
Traceback (most recent call last):
File “/share/apps/psi4conda_36/bin/psi4”, line 247, in
exec(content)
File “”, line 42, in
File “/share/apps/psi4conda_36/lib//python3.6/site-packages/psi4/driver/p4util/util.py”, line 225, in compare_values
raise TestComparisonError(message)
TestComparisonError: Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
libiomp5.so => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so (0x00007fc3f735c000)
Version information:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/core.so:
libiomp5.so (VERSION) => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so
/lib64/libpthread.so.0:
/lib64/libc.so.6:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libpcm.so.1:
libiomp5.so (VERSION) => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libgdma.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libderiv.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libint.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/liberd.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libsimint.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libefp.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so:
/lib64/libm.so.6:
/lib64/libdl.so.2:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libchemps2.so.2:
libiomp5.so (VERSION) => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libz.so.1:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libgcc_s.so.1:
/lib64/librt.so.1:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libhdf5.so.10:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libhdf5_hl.so.10:
Time for threads 1, size 200: Psi4: 0.000786 NumPy: 0.000831
Time for threads 1, size 500: Psi4: 0.012445 NumPy: 0.012611
Time for threads 1, size 2000: Psi4: 0.725494 NumPy: 1.311480
Time for threads 1, size 4000: Psi4: 5.531336 NumPy: 5.353334
Time for threads 4, size 200: Psi4: 0.000725 NumPy: 0.000294
Time for threads 4, size 500: Psi4: 0.011711 NumPy: 0.003782
Time for threads 4, size 2000: Psi4: 0.682204 NumPy: 0.190112
Time for threads 4, size 4000: Psi4: 5.684884 NumPy: 1.480672
NumPy@n4 : Psi4@n4 ratio (want ~1): 0.26
Psi4@n1 : Psi4@n4 ratio (want ~4): 0.97
Running psi4 -i _thread_test_input_psi4_yo.in -o _thread_test_input_psi4_yo_n1.out -n1 …
Time for threads 1: Psi4: 180.558416
Running psi4 -i _thread_test_input_psi4_yo.in -o _thread_test_input_psi4_yo_n4.out -n4 …
Time for threads 4: Psi4: 98.666945
Psi4@n1 : Psi4@n4 ratio (want ~4): 1.83
Running ldd -v /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/core.so | grep -e ‘:’ -e ‘mkl’ -e ‘openblas’ -e ‘iomp5’ -e ‘gomp’ -e ‘l
ibomp’ …
{‘mkl’: 0, ‘iomp5’: 9, ‘openblas’: 0, ‘omp’: 0, ‘gomp’: 0}
{‘mkl’: 0, ‘iomp5’: 2, ‘openblas’: 0, ‘omp’: 0, ‘gomp’: 0}
--------------------------- --ldd option --------------------------------
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
libiomp5.so => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so (0x00007fb2d6c47000)
Version information:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/core.so:
libiomp5.so (VERSION) => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so
/lib64/libpthread.so.0:
/lib64/libc.so.6:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libpcm.so.1:
libiomp5.so (VERSION) => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libgdma.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libderiv.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libint.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/liberd.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libsimint.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libefp.so:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so:
/lib64/libm.so.6:
/lib64/libdl.so.2:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libchemps2.so.2:
libiomp5.so (VERSION) => /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/libiomp5.so
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libz.so.1:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libgcc_s.so.1:
/lib64/librt.so.1:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libhdf5.so.10:
/share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/…/…/…/./libhdf5_hl.so.10:
Running ldd -v /share/apps/psi4conda_36/lib/python3.6/site-packages/psi4/core.so | grep -e ‘:’ -e ‘mkl’ -e ‘openblas’ -e ‘iomp5’ -e ‘gomp’ -e ‘l
ibomp’ …
{‘mkl’: 0, ‘iomp5’: 9, ‘openblas’: 0, ‘omp’: 0, ‘gomp’: 0}
{‘mkl’: 0, ‘iomp5’: 2, ‘openblas’: 0, ‘omp’: 0, ‘gomp’: 0}
----------------------- --psithon option -----------------------------------
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
Traceback (most recent call last):
File “/share/apps/psi4conda_36/bin/psi4”, line 247, in
exec(content)
File “”, line 42, in
File “/share/apps/psi4conda_36/lib//python3.6/site-packages/psi4/driver/p4util/util.py”, line 225, in compare_values
raise TestComparisonError(message)
TestComparisonError: Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
Traceback (most recent call last):
File “/share/apps/psi4conda_36/bin/psi4”, line 247, in
exec(content)
File “”, line 42, in
File “/share/apps/psi4conda_36/lib//python3.6/site-packages/psi4/driver/p4util/util.py”, line 225, in compare_values
raise TestComparisonError(message)
TestComparisonError: Nuclear Repulsion Energy: computed value (85.1890641964) does not match (85.1890645313) to 9 digits.
Running psi4 -i _thread_test_input_psi4_yo.in -o _thread_test_input_psi4_yo_n1.out -n1 …
Time for threads 1: Psi4: 204.670653
Running psi4 -i _thread_test_input_psi4_yo.in -o _thread_test_input_psi4_yo_n4.out -n4 …
Time for threads 4: Psi4: 115.619684
Psi4@n1 : Psi4@n4 ratio (want ~4): 1.77
---------------- – psiapi option --------------------------------
/share/apps/psi4conda_36/lib/python3.6/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Threads set to 1 by Python driver.
Threads set to 4 by Python driver.
Time for threads 1, size 200: Psi4: 0.000767 NumPy: 0.000800
Time for threads 1, size 500: Psi4: 0.011045 NumPy: 0.011701
Time for threads 1, size 2000: Psi4: 0.689397 NumPy: 1.261678
Time for threads 1, size 4000: Psi4: 5.518337 NumPy: 5.416282
Time for threads 4, size 200: Psi4: 0.000747 NumPy: 0.000298
Time for threads 4, size 500: Psi4: 0.011578 NumPy: 0.003516
Time for threads 4, size 2000: Psi4: 0.668255 NumPy: 0.186691
Time for threads 4, size 4000: Psi4: 5.265579 NumPy: 1.427655
NumPy@n4 : Psi4@n4 ratio (want ~1): 0.27
Psi4@n1 : Psi4@n4 ratio (want ~4): 1.05