Dear GROMACS users, I am facing an input/output error while performing gmx wham analysis.
I am working on miRNA and graphene systems; to calculate PMF, I did umbrella sampling and generated 80 windows, But From last few weeks I have been unable to figure out, why I am getting this error; in fact, all the files are present in the directory.
Please let me know if you have any idea about this error message.
The error message I am getting is down here.
Working dir: /iitjfs/home/IITJMU81100/re_us_gt2_2ns
Command line:
gmx_mpi wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal
Program: gmx wham, version 2021.4
Source file: src/gromacs/utility/futil.cpp (line 481)
File input/output error:
umbrella0.tpr
For more information and tips for troubleshooting, please check the GROMACS
website at Common Errors — GROMACS webpage https://www.gromacs.org documentation
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.