When I am entering energy minimization command "Pmemd.cuda" it is showing Pmemd terminated abnormally. what could be the possible solution? In Molecular Dynamic Simulation this problem is occurring and also for already simulated protein too.
Hi Abbas,
You need to show the following points:
1) version of AMBER, 12, 14, or 16?
2) type of GPU card, GTX???
3) versions of video driver and cuda
4) input of minimization
5) command line of minimization
Please be sure you go through “make test” after installing pmemd.cuda.
Try energy minimization without CUDA first. Is that stable? I do not use CUDA for energy minimization and early stage equilibration.
"pmemd" runs without CUDA. "pmemd.MPI" runs the parallel version, taking advantage of multiple cores - you probably want this.
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