Simulation is not making progess with gromacs (2021.4, 2020.6) with plumed patch using version (v2.8b,v2.7.3,v2.7.2)

Open KapilS25 opened this issue 4 years ago • 0 comments

Hi, I have successfully compiled gromacs (2021.4, 2020.6) with plumed patch using version (v2.8b,v2.7.3,v2.72), non plumed simulations are working absolutely fine with gromacs but simulations using -plumed plumed.dat file are getting stuck at +++ Loading the PLUMED kernel runtime +++ +++ PLUMED_KERNEL="<path to libplumedKernel.so>" +++ The same use case is working with gromacs 2019.4 (plumed 2.6.0 patch)

Working environment : Intel Compilers 2020u4 OS : CentOS7 Processor Archs : Intel Haswell, Intel Skylake GPUs : NVIDIA K40 & V100

Jan 06 '22 07:01 KapilS25