[AMBER] Failure in mol surf in pymdpbsa

From: Genzo Tanaka <gmastanaka.msn.com>
Date: Thu, 17 May 2012 12:08:10 -0400

Hi,
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
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Received on Thu May 17 2012 - 09:30:03 PDT
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