[CP2K:1688] Re: NaN problem during wavefunction optimization

[Jun Cheng]

Hi Teo,

Thanks for the reply.
The inputs are the same except the coordinates. So, the basis sets should be
the same.
I ran some smaller systems before, but I didn't meet this problem. I will
keep an eye on it, and update it once I get similar error on a small system.


Hi Matt, The job was run on hector. I know you are using hector. What do you
think of this problem? The following are the arch file and module I am
using:
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jc590 at nid15883:~/work/cp2k/arch> more CRAY-XT4-pathscale.popt
# To compile cp2k with FFTW3
CC       = cc
# -target=catamount
CPP      = cpp
FC       = ftn
LD       = ftn
AR       = ar -r
FFTW     = /opt/fftw/3.1.1/cnos
DFLAGS   = -D__PGI -D__FFTSG\
          -D__parallel -D__BLACS -D__SCALAPACK\
          -D__FFTW3
CPPFLAGS = -traditional -C $(DFLAGS) -P -I$(FFTW)/include
FCFLAGS  = -O3 -freeform -intrinsic=PGI
# -mcpu=opteron
LDFLAGS  = $(FCFLAGS) -static -static-libgcc
LIBS     = -lacml -L$(FFTW)/lib -lfftw3 -lfftw3f

OBJECTS_ARCHITECTURE = machine_pgi.o

jc590 at nid15883:~/work/cp2k/arch> module li
Currently Loaded Modulefiles:
  1) modules/3.1.6             5) PrgEnv-pathscale/2.0.62   9)
xt-pe/2.0.62             13) gcc/3.2.3                17)
xt-catamount/2.0.62      21) Base-opts/2.0.62
  2) MySQL/4.0.27              6) xt-asyncpe/1.0c          10)
xt-totalview/8.4.1b      14) xt-service/2.0.62        18)
xt-boot/2.0.62           22) acml/4.0.1a
  3) pbs/8.1.4                 7) xt-libsci/10.2.0         11)
totalview-support/1.0.5  15) xt-libc/2.0.62           19)
xt-lustre-ss/2.0.62      23) fftw/3.1.1
  4) packages                  8) xt-mpt/3.0.0             12)
pathscale/3.1            16) xt-os/2.0.62             20) xtpe-target-cnl
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

Thanks,
Jun
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