Compiling CASINO on Bluegene/Cetus
Posted: Fri Sep 30, 2016 3:35 pm
Dear CASINO users,
I have been trying to compile CASINO on cetus.alcf.anl.gov with the arch file (bluegene-xlf-cobalt-parallel.cetus) provided in CASINO v2.13.569. However at the end of the compilation I get the following error, as you can see in the attached document.
Nevertheless, I tried using the executable using the runqmc command with various options:
i=4 8 16 32 64 and j=1 2 4 8
/home/kayahan/SOFTWARE/CASINO/bin_qmc/utils/bluegene-xlf-cobalt-parallel.cetus/runqmc -n 128 --ppn=$i --tpp=$j --user.shmemsize=2000 -N test -T 1h
This is a LiCoO2 2x1x1 supercell and blip file is around 0.8 gb. I set --user.shmemsize=2000 as I would eventually work with larger supercells. Even the first step in vmc_opt estimates 1-2 days for completion while increasing $i makes it even worse. Same calculation I do on our old local cluster with the CASINO I compiled, takes 7 hours using 48 processors only.
I am having a hard time understanding why this is happening, any recommendation would be greatly helpful.
Best regards,
Kayahan
I have been trying to compile CASINO on cetus.alcf.anl.gov with the arch file (bluegene-xlf-cobalt-parallel.cetus) provided in CASINO v2.13.569. However at the end of the compilation I get the following error, as you can see in the attached document.
Nevertheless, I tried using the executable using the runqmc command with various options:
i=4 8 16 32 64 and j=1 2 4 8
/home/kayahan/SOFTWARE/CASINO/bin_qmc/utils/bluegene-xlf-cobalt-parallel.cetus/runqmc -n 128 --ppn=$i --tpp=$j --user.shmemsize=2000 -N test -T 1h
This is a LiCoO2 2x1x1 supercell and blip file is around 0.8 gb. I set --user.shmemsize=2000 as I would eventually work with larger supercells. Even the first step in vmc_opt estimates 1-2 days for completion while increasing $i makes it even worse. Same calculation I do on our old local cluster with the CASINO I compiled, takes 7 hours using 48 processors only.
I am having a hard time understanding why this is happening, any recommendation would be greatly helpful.
Best regards,
Kayahan