cp2k on CRAY-XT5 rosa

[carlo antonio pignedoli]

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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