Hi guys
I am using a CrayXK7 machine with one GPU (Tesla K20) per node (one AMD Opteron
16-core Interlagos x86_64). Currently I am trying to run the gromacs gpu
version using only two nodesbut it is not working.
When I tried using one node and one gpu it works
aprun -n 1 mdrun_mpi -deffnm filename
when I try two nodes and two GPUs, it does not work (these are the ways that I
had tried)
aprun -n 2 mdrun_mpi -deffnm filename
aprun -n 2 mdrun_mpi -gpu_id 00 -deffnm filename
aprun -n 2 mdrun_mpi -gpu_if 0011 -deffnm filename
aprun -n 32 mdrun_mpi -deffnm filename
aprun -n 32 mdrun_mpi -gpu_id 00 -deffnm filename
aprun -n 32 mdrun_mpi -gpu_if 0011 -deffnm filename
Sometimes I got errors like:
Program mdrun_mpi, VERSION 4.6.2
Source code file:
/N/soft/cle4/gromacs/gromacs-4.6.2/src/gmxlib/gmx_detect_hardware.c, line: 580
Fatal error:
Some of the requested GPUs do not exist, behave strangely, or are not
compatible:
GPU #0: insane
GPU #0: insane
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
Program mdrun_mpi, VERSION 4.6.2
Source code file: /N/soft/cle4/gromacs/gromacs-4.6.2/src/gmxlib/statutil.c,
line: 976
Invalid command line argument:
0
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
1 GPU detected on host nid00900:
#0: NVIDIA Tesla K20, compute cap.: 3.5, ECC: yes, stat: compatible
---
Program mdrun_mpi, VERSION 4.6.2
Source code file:
/N/soft/cle4/gromacs/gromacs-4.6.2/src/gmxlib/gmx_detect_hardware.c, line: 580
Fatal error:
Some of the requested GPUs do not exist, behave strangely, or are not
compatible:
GPU #1: inexistent
GPU #1: inexistent
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
1 GPU detected on host nid00900:
#0: NVIDIA Tesla K20, compute cap.: 3.5, ECC: yes, stat: compatible
Compiled acceleration: None (Gromacs could use AVX_128_FMA on this machine,
which is better)
---
Program mdrun_mpi, VERSION 4.6.2
Source code file:
/N/soft/cle4/gromacs/gromacs-4.6.2/src/gmxlib/gmx_detect_hardware.c, line: 356
Fatal error:
Incorrect launch configuration: mismatching number of PP MPI processes and GPUs
per node.
mdrun_mpi was started with 2 PP MPI processes per node, but only 1 GPU were
detected.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
---
If you have any idea how make it work, please let me know
John Michael
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