Dear all,<div>I use cp2k on the CRAY-XT5 of CSCS in Manno.</div><div><br></div><div>Yesterday I recompiled the program and i noticed a considerable slowing down for GPW.</div><div><br></div><div>I was running </div><div> **** **** ****** ** PROGRAM STARTED AT Thu Nov 5 11:26:04 200</div>
<div><div> CP2K| version string: CP2K version 2.0.1 (Development Version)</div><div> CP2K| is freely available from <a href="http://cp2k.berlios.de/">http://cp2k.berlios.de/</a></div>
<div> CP2K| Program compiled at Wed Jul 1 22:46:48 CEST 2009</div><div> CP2K| Program compiled on rosa3</div><div> CP2K| Program compiled for CRAY-XT5</div>
<div><br></div><div>Compiled with the CRAY-XT5.popt included in the sistribution and with</div><div><div>module swap PrgEnv-pgi/2.2.41 PrgEnv-pathscale/2.2.21A</div><div>module load fftw/3.2.2</div></div><div> </div><div>
<br></div><div>~400 atoms on 128 cores ABC [angstrom] 23.50847160 22.621037531168 30</div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ../BASIS_MOLOPT</div>
<div> POTENTIAL_FILE_NAME ../GTH_POTENTIALS</div><div> RESTART_FILE_NAME ./DH-RESTART.wfn</div><div> &QS</div><div> METHOD GPW</div><div> EXTRAPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div>
<div> &END QS</div><div> &MGRID</div><div> CUTOFF 280</div><div> NGRIDS 5</div><div> &END</div><div> &SCF</div><div> MAX_SCF 30</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 2.0E-6</div>
<div> &OT</div><div> PRECONDITIONER FULL_SINGLE_INVERSE</div><div> MINIMIZER CG</div><div> &END</div><div> &OUTER_SCF</div><div> MAX_SCF 15</div><div> EPS_SCF 2.0E-6</div>
<div> &END</div></div><div><br></div><div><div> 1 OT CG 0.15E+00 28.3 0.00001269 -17545.3799531547 -1.75E+04</div><div> 2 OT LS 0.11E+00 4.6 1.00000000 -17545.3801164098 -1.63E-04</div>
<div> 3 OT CG 0.11E+00 11.4 0.00001158 -17545.3801385692 -2.22E-05</div><div><br></div><div><br></div><div>I updated and compiled again with CRAY-XT5.popt and now I get, for the same run</div><div><br></div>
<div> **** **** ****** ** PROGRAM STARTED AT 2009-11-05 17:43:03.925</div><div><div> CP2K| version string: CP2K version 2.1.61 (Development Version)</div><div> CP2K| is freely available from <a href="http://cp2k.berlios.de/">http://cp2k.berlios.de/</a></div>
<div> CP2K| Program compiled at Thu Nov 5 15:54:57 CET 2009</div><div> CP2K| Program compiled on rosa3</div><div> CP2K| Program compiled for CRAY-XT5</div>
<div> </div><div><br></div><div><div> 1 OT CG 0.15E+00 41.7 0.00001164 -17545.3823332203 -1.75E+04</div><div> 2 OT LS 0.12E+00 6.7 -17545.3824862257</div><div> 3 OT CG 0.12E+00 15.4 0.00000988 -17545.3824983556 -1.65E-04</div>
<div><br></div><div><br></div><div><br></div><div>Was there any major change in the code or should I check with the system management if </div><div>something changed in the libraries installed on the machine?</div><div><br>
</div><div> Thanks a lot for your help</div><div><br></div><div><br></div><div>Carlo</div><div><br></div><div><br></div></div></div></div></div>