[gmx-users] simple and complex test failure

[Ramadas Sunil Pophale]

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?

Once again, thanks in advance for your help.

Have a nice day.

Regards,

Ramdas Pophale.