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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