Hi all, I am using gmx4.5.1 g_enemat ,came across a error, g_enemat -f pull.edr -groups -emat, Opened pull.edr as single precision energy file Will read groupnames from inputfile Read 1 groups group 0WARNING! could not find group (null):K-K (0,0)in energy file
Will select half-matrix of energies with 2 elements Last energy frame read 136 time 135.400 Will build energy half-matrix of 1 groups, 2 elements, over 137 frames Matrix of Coul-SR energy ranges from 10000000000.000000 to 0.000000 Back Off! I just backed up Coul-SRemat.xpm to ./#Coul-SRemat.xpm.1# ------------------------------------------------------- Program g_enemat, VERSION 4.5.1 Source code file: matio.c, line: 943 Fatal error: hi (0.000000) <= lo (0.000000) For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- "I Ripped the Cord Right Out Of the Phone" (Capt. Beefheart) I have set energygrps = K SOL CNT CL in .mdp file. I USE g_enemat -f pull.edr -groups -emat,and show: 40 Coul-SR:K-K 41 LJ-SR:K-K 42 Coul-14:K-K 43 LJ-14:K-K 44 Coul-SR:K-SOL 45 LJ-SR:K-SOL 46 Coul-14:K-SOL 47 LJ-14:K-SOL 48 Coul-SR:K-CNT 49 LJ-SR:K-CNT 50 Coul-14:K-CNT 51 LJ-14:K-CNT 52 Coul-SR:K-CL 53 LJ-SR:K-CL 54 Coul-14:K-CL 55 LJ-14:K-CL 56 Coul-SR:K-rest 57 LJ-SR:K-rest 58 Coul-14:K-rest 59 LJ-14:K-rest 60 Coul-SR:SOL-SOL 61 LJ-SR:SOL-SOL 62 Coul-14:SOL-SOL 63 LJ-14:SOL-SOL 64 Coul-SR:SOL-CNT 65 LJ-SR:SOL-CNT 66 Coul-14:SOL-CNT 67 LJ-14:SOL-CNT 68 Coul-SR:SOL-CL 69 LJ-SR:SOL-CL 70 Coul-14:SOL-CL 71 LJ-14:SOL-CL 72 Coul-SR:SOL-rest 73 LJ-SR:SOL-rest 74 Coul-14:SOL-rest 75 LJ-14:SOL-rest 76 Coul-SR:CNT-CNT 77 LJ-SR:CNT-CNT 78 Coul-14:CNT-CNT 79 LJ-14:CNT-CNT 80 Coul-SR:CNT-CL 81 LJ-SR:CNT-CL 82 Coul-14:CNT-CL 83 LJ-14:CNT-CL 84 Coul-SR:CNT-rest 85 LJ-SR:CNT-rest 86 Coul-14:CNT-rest 87 LJ-14:CNT-rest 88 Coul-SR:CL-CL 89 LJ-SR:CL-CL 90 Coul-14:CL-CL 91 LJ-14:CL-CL 92 Coul-SR:CL-rest 93 LJ-SR:CL-rest 94 Coul-14:CL-rest 95 LJ-14:CL-rest 96 Coul-SR:rest-rest 97 LJ-SR:rest-rest 98 Coul-14:rest-rest 99 LJ-14:rest-rest 100 T-Other 101 T-Water_and_ions What is the problem,anybody could help me? Thanks! Zhongjin He -- 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