[gmx-users] Test suit failures

[Bert]

Dear gmx-users,

I have done a test using test suit 4.0.4, and I got some failures as follows.

All 16 simple tests PASSED
FAILED. Check files in aminoacids
FAILED. Check files in field
FAILED. Check files in tip4p
FAILED. Check files in water
4 out of 14 complex tests FAILED
FAILED. Check files in kernel020
FAILED. Check files in kernel120
FAILED. Check files in kernel121
FAILED. Check files in kernel122
FAILED. Check files in kernel123
FAILED. Check files in kernel124
FAILED. Check files in kernel220
FAILED. Check files in kernel221
FAILED. Check files in kernel222
FAILED. Check files in kernel223
FAILED. Check files in kernel224
FAILED. Check files in kernel320
FAILED. Check files in kernel321
FAILED. Check files in kernel322
FAILED. Check files in kernel323
FAILED. Check files in kernel324
16 out of 63 kernel tests FAILED
All 45 pdb2gmx tests PASSED

My gcc version is 4.1.1, and both gmx 4.0.4 and 4.0.5 get exactly the
same failures on my Xeon 8 core based linux. For example, in
/kernel/kernel020

checkpot.out gives:
--------------------------------------------------------------------------
comparing energy file reference_s.edr and ener.edr

There are 39 terms in the energy files

There are 12 terms to compare in the energy files

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

Files read succesfully
--------------------------------------------------------------------------
checkvir.out gives:
--------------------------------------------------------------------------
comparing energy file reference_s.edr and ener.edr

There are 39 terms in the energy files

There are 25 terms to compare in the energy files

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

Files read succesfully
----------------------------------------------------------------------------
The deviations are obvious. Any suggestion would be appreciate. Thank you.

Best Regards,
Bert