Dear All I need your extensive help. I have tried to provide full details that can help you understand my requirement. In case I have missed something, please let me know.
I am looking for a job file for our cluster. The available jobs files on FAQs are not working. They give me .machine0 .machines .machines_current files only wherein .machines has # and the other two are empty. The script that is working fine for Quantum Espresso for 44core partition is below #!/bin/sh #SBATCH -J test #job name #SBATCH -p 44core #partition name #SBATCH -N 1 #node #SBATCH -n 18 #core #SBATCH -o %x.o%j #SBATCH -e %x.e%j export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi.so #Do not change here!! srun ~/soft/qe66/bin/pw.x < case.in > case.out I have compiled Wien2k_19.2 on the Centos queuing system which has the head node of Centos kernel Linux 3.10.0-1127.19.1.el7.x86_64. I used compilers_and_libraries_2020.2.254 , fftw-3.3.8 , libxc-4.34 for the installation. The details of the nodes that I can use are as follows (I can login into these nodes with my user password): NODELIST NODES PARTITION STATE CPUS S:C:T MEMORY TMP_DISK WEIGHT AVAIL_FE REASON elpidos 1 master idle 4 4:1:1 15787 0 1 (null) none node01 1 72core allocated 72 72:1:1 515683 0 1 (null) none node02 1 72core allocated 72 72:1:1 257651 0 1 (null) none node03 1 72core allocated 72 72:1:1 257651 0 1 (null) none node09 1 44core mixed 44 44:1:1 128650 0 1 (null) none node10 1 44core mixed 44 44:1:1 128649 0 1 (null) none node11 1 52core* allocated 52 52:1:1 191932 0 1 (null) none node12 1 52core* allocated 52 52:1:1 191932 0 1 (null) none The other nodes have a mixture of the kernel as below. OS=Linux 3.10.0-1062.12.1.el7.x86_64 #1 SMP Tue Feb 4 23:02:59 UTC 2020 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 OS=Linux 3.10.0-514.el7.x86_64 #1 SMP Tue Nov 22 16:42:41 UTC 2016 OS=Linux 3.10.0-957.12.2.el7.x86_64 #1 SMP Tue May 14 21:24:32 UTC 2019 Your extensive help will improve my research productivity. Thank you very much. Regards Bhamu *Full details of the nodes are here:* NodeName=elpidos Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=4 CPULoad=0.06 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.250 NodeHostName=elpidos Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=15787 AllocMem=0 FreeMem=5597 Sockets=4 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=master BootTime=2020-10-13T14:25:13 SlurmdStartTime=2020-10-13T14:25:26 CfgTRES=cpu=4,mem=15787M,billing=4 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node01 Arch=x86_64 CoresPerSocket=1 CPUAlloc=72 CPUTot=72 CPULoad=72.00 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.1 NodeHostName=node01 Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=515683 AllocMem=0 FreeMem=363362 Sockets=72 Boards=1 State=ALLOCATED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=72core BootTime=2020-10-13T20:44:04 SlurmdStartTime=2020-10-14T05:44:23 CfgTRES=cpu=72,mem=515683M,billing=72 AllocTRES=cpu=72 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node02 Arch=x86_64 CoresPerSocket=1 CPUAlloc=72 CPUTot=72 CPULoad=71.92 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.2 NodeHostName=node02 Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=257651 AllocMem=0 FreeMem=142057 Sockets=72 Boards=1 State=ALLOCATED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=72core BootTime=2020-10-13T20:44:04 SlurmdStartTime=2020-10-14T05:44:17 CfgTRES=cpu=72,mem=257651M,billing=72 AllocTRES=cpu=72 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node03 Arch=x86_64 CoresPerSocket=1 CPUAlloc=72 CPUTot=72 CPULoad=71.96 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.3 NodeHostName=node03 Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=257651 AllocMem=0 FreeMem=168118 Sockets=72 Boards=1 State=ALLOCATED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=72core BootTime=2020-10-13T20:44:33 SlurmdStartTime=2020-10-14T05:43:35 CfgTRES=cpu=72,mem=257651M,billing=72 AllocTRES=cpu=72 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node04 Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=20 CPULoad=0.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.4 NodeHostName=node04 Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=128664 AllocMem=0 FreeMem=126677 Sockets=20 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=20core BootTime=2020-10-13T20:43:24 SlurmdStartTime=2020-10-14T05:42:43 CfgTRES=cpu=20,mem=128664M,billing=20 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node05 Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=4 CPULoad=0.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.5 NodeHostName=node05 Version=20.02.3 OS=Linux 3.10.0-1062.12.1.el7.x86_64 #1 SMP Tue Feb 4 23:02:59 UTC 2020 RealMemory=64190 AllocMem=0 FreeMem=63350 Sockets=4 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=4core BootTime=2020-10-29T11:34:18 SlurmdStartTime=2020-10-29T11:34:30 CfgTRES=cpu=4,mem=64190M,billing=4 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node06 Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=4 CPULoad=0.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.6 NodeHostName=node06 Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=64190 AllocMem=0 FreeMem=63084 Sockets=4 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=4core BootTime=2020-10-19T11:07:32 SlurmdStartTime=2020-10-19T11:07:51 CfgTRES=cpu=4,mem=64190M,billing=4 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node07 Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=64 CPULoad=0.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.7 NodeHostName=node07 Version=20.02.3 OS=Linux 3.10.0-514.el7.x86_64 #1 SMP Tue Nov 22 16:42:41 UTC 2016 RealMemory=80241 AllocMem=0 FreeMem=75316 Sockets=64 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=64core BootTime=2020-10-13T20:52:40 SlurmdStartTime=2020-10-13T21:10:59 CfgTRES=cpu=64,mem=80241M,billing=64 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node08 Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=64 CPULoad=0.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.8 NodeHostName=node08 Version=20.02.3 OS=Linux 3.10.0-514.el7.x86_64 #1 SMP Tue Nov 22 16:42:41 UTC 2016 RealMemory=47987 AllocMem=0 FreeMem=42188 Sockets=64 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=64core BootTime=2020-10-13T20:51:08 SlurmdStartTime=2020-10-13T20:57:12 CfgTRES=cpu=64,mem=47987M,billing=64 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node09 Arch=x86_64 CoresPerSocket=1 CPUAlloc=36 CPUTot=44 CPULoad=35.99 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.9 NodeHostName=node09 Version=20.02.3 OS=Linux 3.10.0-957.12.2.el7.x86_64 #1 SMP Tue May 14 21:24:32 UTC 2019 RealMemory=128650 AllocMem=0 FreeMem=78059 Sockets=44 Boards=1 State=MIXED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=44core BootTime=2020-10-13T20:47:11 SlurmdStartTime=2020-10-13T20:47:29 CfgTRES=cpu=44,mem=128650M,billing=44 AllocTRES=cpu=36 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node10 Arch=x86_64 CoresPerSocket=1 CPUAlloc=18 CPUTot=44 CPULoad=18.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.10 NodeHostName=node10 Version=20.02.3 OS=Linux 3.10.0-957.12.2.el7.x86_64 #1 SMP Tue May 14 21:24:32 UTC 2019 RealMemory=128649 AllocMem=0 FreeMem=82279 Sockets=44 Boards=1 State=MIXED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=44core BootTime=2020-10-13T20:47:36 SlurmdStartTime=2020-10-13T20:48:00 CfgTRES=cpu=44,mem=128649M,billing=44 AllocTRES=cpu=18 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node11 Arch=x86_64 CoresPerSocket=1 CPUAlloc=52 CPUTot=52 CPULoad=52.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.11 NodeHostName=node11 Version=20.02.3 OS=Linux 3.10.0-1127.13.1.el7.x86_64 #1 SMP Tue Jun 23 15:46:38 UTC 2020 RealMemory=191932 AllocMem=0 FreeMem=147904 Sockets=52 Boards=1 State=ALLOCATED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=52core BootTime=2020-10-13T20:47:02 SlurmdStartTime=2020-10-13T20:47:13 CfgTRES=cpu=52,mem=191932M,billing=52 AllocTRES=cpu=52 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node12 Arch=x86_64 CoresPerSocket=1 CPUAlloc=52 CPUTot=52 CPULoad=52.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.12 NodeHostName=node12 Version=20.02.3 OS=Linux 3.10.0-1127.13.1.el7.x86_64 #1 SMP Tue Jun 23 15:46:38 UTC 2020 RealMemory=191932 AllocMem=0 FreeMem=162998 Sockets=52 Boards=1 State=ALLOCATED ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=52core BootTime=2020-10-13T20:47:31 SlurmdStartTime=2020-10-13T20:47:42 CfgTRES=cpu=52,mem=191932M,billing=52 AllocTRES=cpu=52 CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s NodeName=node13 Arch=x86_64 CoresPerSocket=1 CPUAlloc=0 CPUTot=4 CPULoad=0.01 AvailableFeatures=(null) ActiveFeatures=(null) Gres=(null) NodeAddr=10.0.0.13 NodeHostName=node13 Version=20.02.3 OS=Linux 3.10.0-1127.19.1.el7.x86_64 #1 SMP Tue Aug 25 17:23:54 UTC 2020 RealMemory=31836 AllocMem=0 FreeMem=31093 Sockets=4 Boards=1 State=IDLE ThreadsPerCore=1 TmpDisk=0 Weight=1 Owner=N/A MCS_label=N/A Partitions=4core BootTime=2020-10-13T20:48:12 SlurmdStartTime=2020-10-13T20:48:20 CfgTRES=cpu=4,mem=31836M,billing=4 AllocTRES= CapWatts=n/a CurrentWatts=0 AveWatts=0 ExtSensorsJoules=n/s ExtSensorsWatts=0 ExtSensorsTemp=n/s
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