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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