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? ----------------------------------------------------------------------- Hi David, I used RedHat-linux 4.0 with intel mkl library for fftw. The compilation went smoothly. Gromacs was installed in a non-standard location as I am not the root. Regards, Ramdas. _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
