Dear all,
I get the following msg on submitting my job. all amber 12 and
ambertools 13 update are done.
---------------------
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
rank 0 in job 4 mambo_42345 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
-------------------
The OUT file has the following error msg.
| Largest sphere to fit in unit cell has radius = 33.861
| New format PARM file being parsed.
| Version = 1.000 Date = 03/19/14 Time = 03:20:35
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
CUDA (GPU): Prmtop appears to contain modified off-diagonal elements
for VDW A coef.
GPU code does NOT support such force field modifications.
Found Aij = 787979.7920942737 expected 479622.7030000000
i = 20 j = 1 Matrix element = 191
Thanking you
Bergy
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Received on Wed Mar 19 2014 - 09:00:04 PDT
