Hi, I have found a problem with a benchmark calculation with pw.x . It aborts when running with the -npool option.
However, it runs normally without the npool option. The calculation uses 34 k-points. I have tried with mpirun -np 32 pw.x -npool 2 mpirun -np 32 pw.x -npool 4 mpirun -np 4 pw.x -npool 2 mpirun -np 4 pw.x -npool 2 in two machines, using OpenMPI and HPMPI, single nodes and multiples nodes. All the times it fails. Looking at the output I see the following messages %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from addusdens_r : error # 1 from addusdens_r : error # 1 expected 360.00000000, found 101.25021916: wrong charge, increase ecutrho from addusdens_r : error # 1 expected 360.00000000, found 101.25021916: wrong charge, increase ecutrho expected 360.00000000, found 101.25021916: wrong charge, increase ecutrho %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from addusdens_r : error # 1 expected 360.00000000, found 101.25021916: wrong charge, increase ecutrho %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... the previous output was with -npool 4. Using -npool 2 I get outpits like this %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from addusdens_r : error # 1 expected 360.00000000, found 180.00040683: wrong charge, increase ecutrho from addusdens_r : error # 1 expected 360.00000000, found 180.00040683: wrong charge, increase ecutrho It looks like hving problems to sum the charge densities of the pools. Here is the input (the pseudos are from the web site) &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '.' , pseudo_dir = '.' prefix = 'cdsebench' , wfcdir = '/tmp', / &SYSTEM ibrav = 0, celldm(1) = 1.8897261, nat = 40, ntyp = 2, ecutwfc = 30.0 , ecutrho = 180.0 , occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , ! qcutz=150., q2sigma=2.0, ecfixed=24.0 / &ELECTRONS electron_maxstep = 60, conv_thr = 1.0D-6 , startingpot = 'atomic' , startingwfc = 'random' , ! mixing_mode = 'TF' , mixing_beta = 0.7D0, mixing_beta = 0.7D0, diagonalization = 'david' , tqr = .true. / CELL_PARAMETERS hexagonal 4.373836756 0.000000000 0.000000000 -2.187115631 3.787739854 0.000000000 0.000000000 0.000000000 71.411016248 ATOMIC_SPECIES Cd 112.41000 Cd.pbe-van.UPF Se 78.960000 Se.pbe-van.UPF ATOMIC_POSITIONS (crystal) Cd 0.000000000 0.000000000 0.000000000 Cd 0.000000000 0.000000000 0.100000000 Cd 0.000000000 0.000000000 0.200000000 Cd 0.000000000 0.000000000 0.300000000 Cd 0.000000000 0.000000000 0.400000000 Cd 0.000000000 0.000000000 0.500000000 Cd 0.000000000 0.000000000 0.600000000 Cd 0.000000000 0.000000000 0.700000000 Cd 0.000000000 0.000000000 0.800000000 Cd 0.000000000 0.000000000 0.900000000 Cd 0.666663821 0.333312908 0.050000151 Cd 0.666663821 0.333312908 0.150000151 Cd 0.666663821 0.333312908 0.250000151 Cd 0.666663821 0.333312908 0.350000151 Cd 0.666663821 0.333312908 0.450000151 Cd 0.666663821 0.333312908 0.550000151 Cd 0.666663821 0.333312908 0.650000151 Cd 0.666663821 0.333312908 0.750000151 Cd 0.666663821 0.333312908 0.850000151 Cd 0.666663821 0.333312908 0.950000151 Se 0.000000000 0.000000000 0.037565413 Se 0.000000000 0.000000000 0.137565413 Se 0.000000000 0.000000000 0.237565413 Se 0.000000000 0.000000000 0.337565413 Se 0.000000000 0.000000000 0.437565413 Se 0.000000000 0.000000000 0.537565413 Se 0.000000000 0.000000000 0.637565413 Se 0.000000000 0.000000000 0.737565413 Se 0.000000000 0.000000000 0.837565413 Se 0.000000000 0.000000000 0.937565413 Se 0.666665290 0.333319516 0.087565394 Se 0.666665290 0.333319516 0.187565394 Se 0.666665290 0.333319516 0.287565394 Se 0.666665290 0.333319516 0.387565394 Se 0.666665290 0.333319516 0.487565394 Se 0.666665290 0.333319516 0.587565394 Se 0.666665290 0.333319516 0.687565394 Se 0.666665290 0.333319516 0.787565394 Se 0.666665290 0.333319516 0.887565394 Se 0.666665290 0.333319516 0.987565394 K_POINTS automatic 8 8 1 0 0 0 Testing the speed, version 4.1 is a bit slower than 4.0.4 (about 9% more time in this benchmark: 39.5 vs 36 minutes, using 32 cpus). I guess this is irrelevant in face of Moore's law. Thank you, Best regards -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez<http://fisica.ciencias.uchile.cl/%7Eemenendez> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090727/8cea18f9/attachment-0001.htm