[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             


      



More information about the gromacs.org_gmx-users mailing list