[gmx-users] Gromacs error while running energy minimization step

Muneeswaran S wmunees47 at gmail.com
Mon May 13 14:13:38 CEST 2019

I got the following error while running the gromacs

*NOTE: disabling dynamic load balancing as it is only supported with
dynamics, not with integrator 'steep'.Using 16 MPI threadsUsing 4 OpenMP
threads per tMPI threadOn host localhost.localdomain 2 GPUs auto-selected
for this run.Mapping of GPU IDs to the 16 GPU tasks in the 16 ranks on this
gmx mdrun, version 2018.6Source file: src/gromacs/utility/filestream.cpp
(line 115)Function:    gmx::internal::FileStreamImpl::FileStreamImpl(const
char*, const char*)MPI rank:    12 (out of 16)System I/O error:Failed to
compile NBNXN kernels for GPU #Quadro P620  Could not open file
<http://nbnxn_ocl_kernels.cl>'    Reason: No such file or directory
(call to fopen() returned error code 2)For more information and tips for
troubleshooting, please check the GROMACSwebsite at

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