Based on the error information you have provided I can surely say that
problem is not with the GaMD. I have also encountered this error before and
it comes because of the following reasons (as fas as my experience goes):
1. Either you have installed incompatible Cuda Toolkit or your Cuda toolkit
is corrupted or
2. you have installed amber16 on RTX2080 GPU Card.
hope this helps.
*Atul Kumar Jaiswal*
PhD
Research Associate
Department of Biochemical engineering and Biotechnology
IIT Delhi, New Delhi
India.
On Tue, Jun 12, 2018 at 9:56 PM Midhun K Madhu <midhunk16.iiserb.ac.in>
wrote:
> 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 Mon Aug 05 2019 - 22:30:02 PDT
