Hello all,
I am having trouble in running Gaussian Accelerated MD (GaMD)in AMBER 16
(CUDA). Here is the error appeared:
-- cudaMemcpy GpuBuffer::Download failed an illegal memory access was
encountered
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:
Process name: [[62583,1],0]
Exit code: 255
------------------------
Here is the last lines of the generated output file:
NSTEP = 999950 TIME(PS) = 1999.900 TEMP(K) = 309.19 PRESS =
-202.8
Etot = -184347.5551 EKtot = 44078.6523 EPtot =
-228426.2074
BOND = 219.7015 ANGLE = 564.0808 DIHED =
693.2257
UB = 69.2092 IMP = 48.2085 CMAP =
-62.3228
1-4 NB = 162.1849 1-4 EEL = 2821.9184 VDWAALS =
23869.5723
EELEC = -256811.9859 EHBOND = 0.0000 RESTRAINT =
0.0000
EKCMT = 21699.2099 VIRIAL = 24827.3325 VOLUME =
714519.5710
Density =
1.0010
------------------------------------------------------------------------------
| GaMD: Apply boost potential after finishing conventional MD; igamd
= 3
NSTEP = 1000000 TIME(PS) = 2000.000 TEMP(K) = 308.22 PRESS =
74.0
Etot = -184333.9448 EKtot = 43941.0156 EPtot =
-228274.9605
BOND = 218.4004 ANGLE = 515.3279 DIHED =
698.8777
UB = 65.3453 IMP = 36.7311 CMAP =
-72.1991
1-4 NB = 164.7703 1-4 EEL = 2886.7256 VDWAALS =
24322.8331
EELEC = -257111.7727 EHBOND = 0.0000 RESTRAINT =
0.0000
EGAMD_BOOST = 0.0000
EKCMT = 21585.5952 VIRIAL = 20443.9892 VOLUME =
714576.2265
Density =
1.0010
------------------------------------------------------------------------------
.
.
.
.
|===============================================================================
Energy statistics: step,VmaxP,VminP,VavgP,sigmaVP = 1000000
-226416.002079981379 -229178.959703217261 -228183.621045363921
232.624790132111
Energy statistics: step,VmaxD,VminD,VavgD,sigmaVD = 1000000
738.643781146035 636.773835380562 679.620678022316
10.724484378930
GaMD updated parameters: step,VmaxP,VminP,VavgP,sigmaVP,k0P,kP,EthreshP
= 1000000 -226416.002079981379 -229178.959703217261
-228183.621045363921 232.624790132111 0.040316314783
0.000014591724 -226416.002079981379
GaMD updated parameters: step,VmaxD,VminD,VavgD,sigmaVD,k0D,kD,EthreshD
= 1000000 738.643781146035 636.773835380562
679.620678022316 10.724484378930 0.965603576502
0.009478787578 738.643781146035
| Saved GaMD restart parameters: VmaxP,VminP,VavgP,sigmaVP =
-226416.002079981379 -229178.959703217261 -228183.621045363921
232.624790132111
| Saved GaMD restart parameters: VmaxD,VminD,VavgD,sigmaVD =
738.643781146035 636.773835380562 679.620678022316
10.724484378930
It seems that after the first step of GaMD, it halted.
I am not able to figure out why this is happening. Please help.
**
*MIDHUN K MADHU*
Ph.D Student
Dept. of Biological Sciences
IISER Bhopal
--------------------------------
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Received on Tue Jun 12 2018 - 09:30:02 PDT
