[gmx-developers] npme broken in latest cvs?

[Atte Sillanpää]

Hi,

I've tried compiling the latest cvs-versions (mdrun version 55) on two 
separate Opteron clusters using gnu and pgi-compilers but I get crashing 
code. The cluster that I refer to below has two dual core cpu:s on each 
node. I've managed to reproduce this with any input files I've tried. 
See below, for a gmxcheck between a two step dd and dd:npme run.

1) If I request only domain decomposition, the job runs ok.
2) If I specifically ask for npme with the mdrun flag the jobs either 
stall or crashe (see below).
3) If I let mdrun to decide division to dd/npme (no dd/npme flags), the 
code does not stall, but crashes within some tens of steps as waters 
can't be settled etc.

With the same configure options (nothing fancy, fftw 3.1.2) I get 
working code (the source was checked out on 11th April). Any ideas what 
could be the problem?

Cheers,
Atte

gmxcheck output between two runs with "-dd 2 2 1" and "-dd 2 1 1 -npme 2":
...
comparing energy file e_pme.edr and e_dd.edr

Opened e_pme.edr as single precision energy file
Opened e_dd.edr as single precision energy file
There are 162 terms in the energy files

There are 162 terms to compare in the energy files

Reading energy frame      1 time    0.000           Vir-ZY           
step   0:       1058.05,  step   0:      1056.45
Pres-ZY (bar)    step   0:      -95.3608,  step   0:     -95.2099
Reading energy frame      3 time    0.004           Kinetic En.      
step   2:       58262.7,  step   2:      57779.1
Total Energy     step   2:       -362651,  step   2:      -363088
Temperature      step   2:       322.793,  step   2:      320.114
Pressure (bar)   step   2:       489.052,  step   2:      148.929
pV               step   2:       10406.1,  step   2:      3168.91
Vir-XX           step   2:       14573.3,  step   2:      17932.7
Vir-XY           step   2:      -2524.57,  step   2:     -2370.18
Vir-XZ           step   2:       2051.88,  step   2:      1733.56
Vir-YX           step   2:      -2632.26,  step   2:     -2475.74
Vir-YY           step   2:       16702.3,  step   2:      19691.3
Vir-YZ           step   2:       1213.29,  step   2:      675.571
Vir-ZX           step   2:       1978.46,  step   2:      1733.89
Vir-ZY           step   2:       1226.37,  step   2:      612.046
Vir-ZZ           step   2:         11378,  step   2:      15401.7
Pres-XX (bar)    step   2:       497.122,  step   2:      167.411
Pres-XY (bar)    step   2:        246.06,  step   2:      232.524
Pres-XZ (bar)    step   2:      -179.978,  step   2:     -150.756
Pres-YX (bar)    step   2:       256.182,  step   2:      242.446
Pres-YY (bar)    step   2:       263.995,  step   2:     -31.6074
Pres-YZ (bar)    step   2:       -112.03,  step   2:     -61.5908
Pres-ZX (bar)    step   2:      -173.078,  step   2:     -150.787
Pres-ZY (bar)    step   2:      -113.259,  step   2:     -55.6198
Pres-ZZ (bar)    step   2:       706.039,  step   2:      310.982
#Surf*SurfTen    step   2:       2056.54,  step   2:      1535.89
Coul-SR:CHOL-CHOL  step   2:   -0.00815666,  step   2:  -0.00819171
Coul-SR:CHOL-SOL  step   2:      -361.949,  step   2:     -362.405
Coul-SR:CHOL-Na  step   2:       3.20663,  step   2:      3.20127
Coul-SR:CHOL-Cl  step   2:    -0.0473165,  step   2:   -0.0468598
T-DPPC_POPC_POPG_CHOL  step   2:       314.493,  step   2:      313.836
T-SOL_Na_Cl      step   2:        329.66,  step   2:      325.308
Last energy frame read 3 time    0.004          
Files read succesfully