[gmx-users] HtoD cudaMemcpyAsync failed: invalid argument

[Navneet Kumar Singh]

What kind of error is this. Previously Gromacs 2018.4 version was running
fine using GPU. But Now this error I am getting.

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gmx mdrun -v -deffnm em
                      :-) GROMACS - gmx mdrun, 2016.5 (-:

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GROMACS:      gmx mdrun, version 2016.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /home/nitttr/Desktop/Hydroxy_chloroquine
Command line:
  gmx mdrun -v -deffnm em


Back Off! I just backed up em.log to ./#em.log.7#

Running on 1 node with total 16 cores, 32 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  Intel(R) Xeon(R) Silver 4110 CPU @ 2.10GHz
    SIMD instructions most likely to fit this hardware: AVX_512
    SIMD instructions selected at GROMACS compile time: AVX_512

  Hardware topology: Basic
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA Tesla P4, compute cap.: 6.1, ECC: yes, stat: compatible

Reading file em.tpr, VERSION 2016.5 (single precision)
Using 1 MPI thread
Using 32 OpenMP threads

1 compatible GPU is present, with ID 0
1 GPU auto-selected for this run.
Mapping of GPU ID to the 1 PP rank in this node: 0

Application clocks (GPU clocks) for Tesla P4 are (3003,1531)

Back Off! I just backed up em.trr to ./#em.trr.7#

Back Off! I just backed up em.edr to ./#em.edr.7#

Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+03
   Number of steps    =        50000

-------------------------------------------------------
Program:     gmx mdrun, version 2016.5
Source file: src/gromacs/gpu_utils/cudautils.cu (line 105)

Fatal error:
HtoD cudaMemcpyAsync failed: invalid argument

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
-------------------------------------------------------

-- 






     Thanks & Regards
_______________________________________________________

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*NAVNEET KUMAR*
Doctoral Student
Dept. of Pharmacoinformatics
National Institute of Pharmaceutical Education and Research, Sector 67,
S.A.S. Nagar - 160062, Punjab (INDIA)
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