Hi all,
I have previously successfully run pmemd.cuda_SPDP using an AMBER force
field.
I'm now trying to do the same using the CHARMM force field. After converting
psf/crd using CHAMBER to prmtop/inpcrd, sander.MPI and pmemd.MPI have no
problems with my system/files. However, when I try to run the same on a GPU,
pmemd.cuda_SPDP crashes with the following message:
Inconsistent hydrogen network, exiting.
I noticed this error message was introduced (or altered) in the
comprehensive Bugfix.9 (BTW, all current bugfixes, i.e. up to 12, are
applied):
if ((my_nonfastwat_bond_dat[j].atm_i == atm_j) ||
(my_nonfastwat_bond_dat[j].atm_i == atm_j))
{
printf("Inconsistent hydrogen network,
exiting.\n");
+ gpu_shutdown_();
exit(-1);
}
The error occurs right after the number of triangulated waters are reported
in the output ("Number of triangulated 3-point waters found")
FYI, I'm running on an NVIDIA Tesla M2050.
Any suggestions on how to fix this?
Many thanks in advance,
Marc
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 08 2011 - 08:30:03 PDT
