[gmx-users] simple and complex test failure

[David van der Spoel]

Ramadas Sunil Pophale wrote:
> Dear gromacs users,
> 
> After configuring and installing gromacs, I tested it using 'make tests'.
> Got the following errors.
> 
> *** glibc detected *** realloc(): invalid next size: 0x08255310 ***
> sh: line 1:  7535 Aborted       (core dumped) mdrun >mdrun.out 2>&1
> FAILED. Check files in rb1
> 1 out of 16 simple tests FAILED
> 
> I checked the simple/rb1 directory for the .out files. I could not quite
> see the problem described in those. Seems like it's related to 'allowing a
> memory location that has already been freed to be used again'.
> 
> Among the files I checked (checkptr.out, grompp.out, mdrun.out), the
> closest thing to a warning seemed to be
> 
> gcq#288: "I Feel a Great Disturbance in the Force" (The Emperor Strikes
> Back) in grompp.out :-)
> 
> is there anything in the script file (gmxtest.pl), I need to fix?
> 
> -----------------------------------------------------------------------------
> 
> FAILED. Check files in dec+water
> FAILED. Check files in nacl
> FAILED. Check files in tip4p
> 3 out of 14 complex tests FAILED
> 
> As for the errors with complex tests, I had 3 of those. I checked the
> checkpot.out files. Only in one case (dec+water) were the LJ numbers close
> to zero (thus justifying the 'error due to numerical accuracy in adding up
> many interactions' on wiki). In other 2 cases, the deviations in LJ and coloumb
> energies were not small.
> 
> for example
> 
> LJ (SR)          step  50:       14440.2,  step  50:      13501.5
> Coulomb (SR)     step  50:      -90740.2,  step  50:     -84154.3
> 
> Not sure if I can simply ignore these. Any suggestions?


How did you compile? What platform are you running on?


> 
> Once again, thanks in advance for your help.
> 
> Have a nice day.
> 
> Regards,
> 
> Ramdas Pophale.
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se