Thanks a lot for your suggestion and help!!<div> </div><div>Carlo <div> <div class="gmail_quote">On Sat, Nov 7, 2009 at 1:48 PM, vweber <<a href="mailto:valer...@hotmail.com">valer...@hotmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"> Hi Carlo Running your input (only the first 6 SCF step) on blanc (16 prcs) gave me the following timings 655.19 s (cp2k from 17.8.09) 692.53 s (cp2k from 6.11.09) there is clearly a slow down in the dbcsr_sm_fm_multiply that we are working on. I suggest you to use the other OT which is faster, i.e. <div class="im"> &OT PRECONDITIONER FULL_SINGLE_INVERSE </div> ALGORITHM IRAC ORTHO_IRAC CHOL EPS_IRAC_SWITCH 0.0E0 MINIMIZER CG &END with that I get 602.71 s (cp2k from 6.11.09) ... even with about 40 s slowdown in the dbcsr_sm_fm_multiply routine. V On Nov 6, 10:31 am, carlo antonio pignedoli <<a href="mailto:c.pig...@gmail.com">c.pig...@gmail.com</a>> wrote: <div class="im">> Dear all, > I use cp2k on the CRAY-XT5 of CSCS in Manno. > > Yesterday I recompiled the program and i noticed a considerable slowing down > for GPW. > > I was running > **** **** ****** ** PROGRAM STARTED AT Thu Nov 5 11:26:04 > 200 > CP2K| version string: CP2K version 2.0.1 (Development > Version) </div>> CP2K| is freely available fromhttp://<a href="http://cp2k.berlios.de/" target="_blank">cp2k.berlios.de/</a> <div><div></div><div class="h5">> CP2K| Program compiled at Wed Jul 1 22:46:48 CEST > 2009 > CP2K| Program compiled on > rosa3 > CP2K| Program compiled for > CRAY-XT5 > > Compiled with the CRAY-XT5.popt included in the sistribution and with > module swap PrgEnv-pgi/2.2.41 PrgEnv-pathscale/2.2.21A > module load fftw/3.2.2 > > ~400 atoms on 128 cores ABC [angstrom] 23.50847160 22.621037531168 30 > &FORCE_EVAL > METHOD Quickstep > &DFT > BASIS_SET_FILE_NAME ../BASIS_MOLOPT > POTENTIAL_FILE_NAME ../GTH_POTENTIALS > RESTART_FILE_NAME ./DH-RESTART.wfn > &QS > METHOD GPW > EXTRAPOLATION ASPC > EXTRAPOLATION_ORDER 3 > &END QS > &MGRID > CUTOFF 280 > NGRIDS 5 > &END > &SCF > MAX_SCF 30 > SCF_GUESS RESTART > EPS_SCF 2.0E-6 > &OT > PRECONDITIONER FULL_SINGLE_INVERSE > MINIMIZER CG > &END > &OUTER_SCF > MAX_SCF 15 > EPS_SCF 2.0E-6 > &END > > 1 OT CG 0.15E+00 28.3 0.00001269 -17545.3799531547 > -1.75E+04 > 2 OT LS 0.11E+00 4.6 1.00000000 -17545.3801164098 > -1.63E-04 > 3 OT CG 0.11E+00 11.4 0.00001158 -17545.3801385692 > -2.22E-05 > > I updated and compiled again with CRAY-XT5.popt and now I get, for the same > run > > **** **** ****** ** PROGRAM STARTED AT 2009-11-05 > 17:43:03.925 > CP2K| version string: CP2K version 2.1.61 (Development > Version) </div></div>> CP2K| is freely available fromhttp://<a href="http://cp2k.berlios.de/" target="_blank">cp2k.berlios.de/</a> <div class="im">> CP2K| Program compiled at Thu Nov 5 15:54:57 CET > 2009 > CP2K| Program compiled on > rosa3 > CP2K| Program compiled for > CRAY-XT5 > > 1 OT CG 0.15E+00 41.7 0.00001164 -17545.3823332203 > -1.75E+04 > 2 OT LS 0.12E+00 6.7 -17545.3824862257 > 3 OT CG 0.12E+00 15.4 0.00000988 -17545.3824983556 > -1.65E-04 > > Was there any major change in the code or should I check with the system > management if > something changed in the libraries installed on the machine? > > Thanks a lot for your help > > Carlo </div> </blockquote></div> </div></div>