Dear Gromacs users, I am running a 50ns simulation of a protein having nearly 700 residues on 60 threads (Gromacs 4.6.3). At one point i got a disk space problem, so i have deleted the md.trr file and created an empty md.trr file. when i tried to restart the simulation from check point file on 100 threads, [ mdrun -v -deffnm md -cpi md.cpt -nt 100 ] i am getting a note and an error as fallows
Reading checkpoint file md.cpt generated: #PME-nodes mismatch, current program: 100 checkpoint file: 60 Gromacs binary or parallel settings not identical to previous run. Continuation is exact, but is not guaranteed to be binary identical. ... Source code file: checkpoint.c, line: 1767 Fatal error: Can't read 1048576 bytes of 'md.trr' to compute checksum. The file has been replaced or its contents has been modified. please help me in overcoming this problem. Thanking you. -- Arun Kumar Somavarapu Project-JRF Dr. Pawan Gupta's lab Protein Science and Engineering Dept, Institute of Microbial Tecnology, Sec 39-A, Chandigarh - 160036. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists