cp2k on CRAY-XT5 rosa
carlo antonio pignedoli
c.pig... at gmail.com
Fri Nov 6 09:31:56 UTC 2009
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)
CP2K| is freely available from
http://cp2k.berlios.de/
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)
CP2K| is freely available from
http://cp2k.berlios.de/
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
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