[gmx-users] Fatal error in g_enemat using GMX4.5.1
zhongjin
zhongjin1000 at yahoo.com.cn
Fri Oct 15 13:14:26 CEST 2010
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
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