Hi,
Because one of my gromacs/2016.3 jobs accidentally crashed and got restarted and overwrote the CPT file, I am now attempting to continue a simulation using the TRR file. For this I ran the command 'gmx convert-tpr -s md.tpr -f md.trr -o md_next.tpr', so that I could use 'md_next.tpr' file to restart the simulation, but obtain the following error: READING COORDS, VELS AND BOX FROM TRAJECTORY md.trr... trr version: GMX_trn_file (single precision) Read trr frame 7519: step 150380000 time 300760.000 ------------------------------------------------------- Program: gmx convert-tpr, version 2016.3 Source file: src/gromacs/fileio/trrio.cpp (line 114) Fatal error: Failed to find GROMACS magic number in trr frame header, so this is not a trr file! The same command (only replace 'gmx convert' to older version 'tpbconv') works fine in gromacs/4.6.3. Additionally, I was wondering, why doesn't gromacs automatically 'hash' backup the CPT file along with the other files? Does that mean that CPT file probably has info (e.g., velocities) from the previous run, which didn't get overwritten? Please help. -- Tigran M. Abramyan, Ph.D. Postdoctoral Fellow, Computational Biophysics & Molecular Design Center for Integrative Chemical Biology and Drug Discovery Eshelman School of Pharmacy The University of North Carolina at Chapel Hill Chapel Hill, NC 27599-7363 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
