[gmx-users] Gromacs test sets

[Efrat Noy]

Hi everyone,

I have just installed Gromacs (version 4.0.7), run the test sets (gmxtest-4.0.4) and got few failures. I looked at the relevant 'checkpot.out' and 'checkvir.out' files as suggested in previous messages.

For the 'complex' tests I got no differences in the 'checkpot.out', only in the 'checkvir.out'. Some of the differences in 'checkvir.out' are quite large (see below example for water).
For the 'kernel' tests I get differences both in 'checkpot.out' and in 'checkvir.out' and the differences are significant (see below example for kernel020).

- Should I check any other files?
- What should I do when the differences are significant? (I just installed gromacs with no errors)

Thanks for your help,
Efrat


___________________________________________________________
complex/water/checkpot.out:

There are 31 terms in the energy files
There are 3 terms to compare in the energy files
Files read succesfully
____________________________________________________________


_____________________________________________________________
complex/water/checkvir.out:

Pressure (bar)   step  50:       46893.3,  step  50:        44899
Vir-XX           step  50:      -6211.69,  step  50:     -6371.98
Vir-XY           step  50:      -2423.21,  step  50:     -1880.85
Vir-XZ           step  50:       667.327,  step  50:      381.986
Vir-YX           step  50:      -2422.22,  step  50:     -1880.17
Vir-YY           step  50:      -3194.86,  step  50:     -2649.86
Vir-YZ           step  50:       -2208.7,  step  50:     -2616.43
Vir-ZX           step  50:       667.878,  step  50:      382.404
Vir-ZY           step  50:      -2207.77,  step  50:     -2616.81
Vir-ZZ           step  50:      -1482.41,  step  50:     -752.677
_____________________________________________________________


_____________________________________________________________
kernel/kernel020/checkpot.out:

LJ-14            step   0:      -63.1209,  step   0:      6.50742
Potential        step   0:      -321.601,  step   0:     -251.972
_____________________________________________________________


_____________________________________________________________
kernel/kernel020/checkvir.out:

LJ-14            step   0:      -63.1209,  step   0:      6.50742
Potential        step   0:      -321.601,  step   0:     -251.972
Kinetic En.      step   0:       15.0135,  step   0:      29.0739
Total Energy     step   0:      -306.588,  step   0:     -222.898
Temperature      step   0:       1.93226,  step   0:      3.74185
Pressure (bar)   step   0:      -3095.37,  step   0:     -2497.79
Vir-XX           step   0:       1127.45,  step   0:      1075.85
Vir-XY           step   0:        63.524,  step   0:      21.7761
Vir-XZ           step   0:      -264.813,  step   0:     -260.354
Vir-YX           step   0:       63.5241,  step   0:       21.777
Vir-YY           step   0:       803.252,  step   0:      581.702
Vir-ZX           step   0:      -264.813,  step   0:     -260.354
Vir-ZZ           step   0:       321.207,  step   0:      176.573
______________________________________________________________
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