diff --git a/pynta/polaris.py b/pynta/polaris.py index 47f322ca..1ef329a6 100644 --- a/pynta/polaris.py +++ b/pynta/polaris.py @@ -8,12 +8,13 @@ def createCommand(node, software): binary = os.environ.get("EXE") if binary is None: - binary = '/lus/eagle/projects/catalysis_aesp/abagusetty/qe-7.1/build_cuda_nompiaware/bin/pw.x' + binary = '/lus/eagle/projects/catalysis_aesp/raymundo/soft/qe-7.1/build_cuda_nompiaware/bin/pw.x' if software == 'Espresso': - command = 'mpiexec --hosts {} -n 4 --ppn 4 --depth=8 --cpu-bind depth --env OMP_NUM_THREADS=8 --env CUDA_VISIBLE_DEVICES=0,1,2,3 {} -in PREFIX.pwi > PREFIX.pwo'.format(node, binary) + command = 'mpiexec --hosts {} -n 4 --ppn 4 --depth=8 --cpu-bind depth --env OMP_NUM_THREADS=8 --env CUDA_VISIBLE_DEVICES=0,1,2,3 {} -nk 4 -in PREFIX.pwi > PREFIX.pwo'.format(node, binary) elif software == 'PWDFT': - command = 'mpiexec --hosts {} -n 4 --ppn 4 --cpu-bind depth --env OMP_NUM_THREADS=1 --env CUDA_VISIBLE_DEVICES=0,1,2,3 {} PREFIX.nwxi > PREFIX.nwxo'.format(node, binary) + affinity = '/lus/eagle/projects/catalysis_aesp/raymundohe/bin/affinity.sh' + command = 'mpiexec --hosts {} -n 4 --ppn 4 --mem-bin list:0:1:2:3 --cpu-bind list:0-7:8-15:16-23:24-31 --env OMP_NUM_THREADS=1 {} {} PREFIX.nwxi > PREFIX.nwxo'.format(node, affinity, binary) return command