Hi all users, When I run the mdrun command, it always shows that XTC.error. Then I check the md.log file and find that:
There are 220 atoms in your xtc output selection Energies (kJ/mol) Bond G96Angle Proper Dih. LJ (SR) Coulomb (SR) 3.91620e+05 9.58742e+03 1.93313e+04 -1.12241e+01 0.00000e+00 Potential Kinetic En. Total Energy Temperature Pressure (bar) 4.20528e+05 nan nan nan 0.00000e+00 ------------------------------------------------------- Program mdrun, VERSION 3.3.1 Source code file: stat.c, line: 257 Fatal error: XTC error The total energy is shown"nan" I also checked my gro file but there are no lapped atoms. And when I run the command "grompp", there is no any warnings. Can anybody tell me what is the problem about this error? Thank you very much. Yang _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php