Hi,
This morning I bugfixed with bugfixes 1 - 7 for AmberTool12 on Mac OSX. However, the error still occurred as did last week:
While running pymdpbsa, the error message below appeared. But I don't know how to debug the program. I would appreciate if you could help me what's wrong with this.
Thanks,
Genzo
.....................
%pymdpbsa --proj=test,--traj=traj.binpos,--cprm=com.prm,--lprm=lig.prm,--rprm=rec.prm,lig=flmfoh1,--start=1,--stop=1000,--step=200,--solv=1,--clean
failure in molsurfffgbsa(30098) malloc: *** error for object 0x7fdf28c0e628: incorrect checksum for freed object - object was probably modified after being freed.*** set a breakpoint in malloc_error_break to debug
failure in molsurfTraceback (most recent call last): File "/Users/genzotanaka/Downloads/amber12/bin/pymdpbsa", line 781, in <module> opt.start, opt.stop, opt.step, gb, sa) File "/Users/genzotanaka/Downloads/amber12/bin/pymdpbsa", line 95, in nrgtable_gb etot, ebat, evdw, ecoul, egb, sasa = ffgbsa(prmtop, pdbfile, gb, sa) File "/Users/genzotanaka/Downloads/amber12/bin/pymdpbsa", line 271, in ffgbsa etot = etot + sasaUnboundLocalError: local variable 'etot' referenced before assignment
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 22 2012 - 12:30:03 PDT
