forrtl: severe (41): insufficient virtual memory

[Nguyen Huu Chuong]

Hello,

I am new to cp2k. I would like to launch a simple job that was send to
me.

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &MGRID
      CUTOFF 300
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      &MIXING
        METHOD DIRECT_P_MIXING
        ALPHA 0.4
      &END
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE3_smooth
        XC_SMOOTH_RHO SPLINE2
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &COORD
   H          0.4981961107       -0.3770945797        1.3666688006
   O          0.4999225435        0.6139278384        0.4293782021
   H          0.4982568408        1.5974998458        1.3759387319
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
  &PRINT
    &FORCES
      FILENAME H2O.frc
      ADD_LAST numeric
    &END FORCES
  &END PRINT
&END FORCE_EVAL
&GLOBAL

  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL


I know this job works from the group that send it to me but however,
every times I launch it I get the error message just after the  SCF
WAVEFUNCTION OPTIMIZATION

forrtl: severe (41): insufficient virtual memory


I don't think the problem comes from memory since there is sufficient
amount of RAM+swap available. I don't know if the problem comes from
the compilation.

The compiler was ifort 11.1 20091130


this is the arch file:

# by default some intel compilers put temporaries on the stack
# this might lead to segmentation faults is the stack limit is set to
low
# stack limits can be increased by sysadmins or e.g with ulimit -s
256000
# furthermore new ifort (10.0?) compilers support the option
# -heap-arrays 64
# add this to the compilation flags is the other options do not work
# The following settings worked for:
# - AMD64 Opteron
# - SUSE Linux Enterprise Server 10.0 (x86_64)
# - Intel(R) Fortran Compiler for Intel(R) EM64T-based applications,
Version 10.0.025
# - AMD acml library version 3.6.0
# - MPICH2-1.0.5p4
# - SCALAPACK library          1.8.0
#
#
CC       = mpicc
CPP      =
FC       = mpif90
LD       = mpif90
AR       = ar -r
DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK\
-D__FFTW3 -D__LIBINT
CPPFLAGS =
#INTEL_INC = /Applic.ZIV/Intel/CproF/11.1/064/mkl/include
FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xSSSE3 -heap-arrays 64\
-funroll-loops -fpp -free
FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xSSSE3 -heap-arrays 64 -fpp\
-free
LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC)

#LIBS     = $(INTEL_LIB)/libscalapack.a \
#           $(INTEL_LIB)/libblacs_init.a \
#           $(INTEL_LIB)/libblacs.a \
#           $(INTEL_LIB)/libacml.a\
#           $(INTEL_LIB)/libacml_mv.a \
#           $(INTEL_LIB)/libfftw3.a

LIBS =-L/Applic.ZIV/Intel/CproF/11.1/064/mkl/lib/em64t -
lmkl_intel_lp64\
      -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 \
      -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 \
      -lmkl_scalapack_lp64 -lmpi \
      -lmkl_lapack \
      -lmkl_intel_lp64 -lmkl_sequential \
      -lmkl_core -lguide -lpthread \
      -L/opt/intel/lib -lfftw3 -lint


OBJECTS_ARCHITECTURE = machine_intel.o


graphcon.o: graphcon.F
       $(FC) -c $(FCFLAGS2) $<

qs_vxc_atom.o: qs_vxc_atom.F
       $(FC) -c $(FCFLAGS2) $<

et_coupling.o: et_coupling.F
       $(FC) -c $(FCFLAGS2) $<

Yours,

Nguyen Huu Chuong
Institut für Festkörpertheorie
Westfälische Wilhelms-Universität
Wilhelm-Klemm-Straße 10, 48149 Münster
nguyen.h... at uni-muenster.de
Tel. +492518333589
http://www.uni-muenster.de/Physik.FT/