[gmx-users] g_enemat error again

TAPO (Thomas Agersten Poulsen) tapo at novozymes.com
Wed Jun 11 17:26:01 CEST 2003

Dear Gromacs-users,

	It has been reported before on the list that g_enemat is broken.
Has anybody found a fix?

I get the same type of error as has been reported previously by Hugo Verli
and Ghermes Chilov:
	Read 2 groups
	group 0WARNING! could not find group LJ-LR:Protein-Protein (0,0)in
energy file
	WARNING! could not find group LJ-LR:Protein-HOH (0,1)in energy file
	group 1WARNING! could not find group LJ-LR:HOH-HOH (1,1)in energy

	Will select half-matrix of energies with 6 elements
	Last frame read 1                            
	Will build energy half-matrix of 2 groups, 6 elements, over 2 frames
	Segmentation fault

My debugger tells me that the offending instruction is the following
	Program received signal SIGSEGV, Segmentation fault.
	main (argc=0, argv=0x0) at g_enemat.c:274
	274		      emat[m][i][j] += eneset[n][k];

The problem is the loop over m (I think).
	for (m=0; (m<egNR); m++) {

The only declaration of egNR I can find is in 
	enum { egCOUL, egLJ, egBHAM, egLR, egLJLR, egCOUL14, egLJ14, egNR };

Would anybody know how to proceed from here?

I run Gromacs 3.1.4. 
The error was produced by the following sequence of commands:
	>pdb2gmx -f pdb.pdb
	>echo "q" | make_ndx
	>grompp -f md.mdp -n
	>g_enemat -f ener.edr -groups groups.dat
The file md.mdp contains the line
	energygrps = Protein HOH
The file groups.dat is just

Best regards
Thomas A. Poulsen 
Novozymes A/S
Novo Alle 1, 2C.S44
DK-2880 Bagsværd
+45 44 42 27 23

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