[CPMD-list] CPMD-3.11.1: Error in test runs

[Amita Wadehra]

Hi,

I compiled serial executable for CPMD-3.11.1 on a Linux machine using the
following PC-IFC-P4:

     IRAT=2
     CFLAGS='-c -O2 -Wall'
     CPP='/lib/cpp -P -C -traditional'
     CPPFLAGS='-D__Linux -D__PGI -DFFT_DEFAULT -DLINUX_IFC'
     FFLAGS='-c -w90 -w95 -O2 -pc32 -tpp7 -unroll -tune pn4 -arch pn4'
     LFLAGS='-lsvml -Xlinker -rpath=/usr/local/mkl-7.0.1/mkl701/lib/32/ \
             -Xlinker -rpath=/usr/local/intel-8.1.033/lib \
             -L/usr/local/mkl-7.0.1/mkl701/lib/32/ -lmkl_lapack -lmkl_p4 \
             -lguide -Vaxlib'
     FFLAGS_GROMOS=' '
     if [ $debug ]; then
       FC='ifort -g'
       CC='gcc -g'
       LD='ifort -i-static -g'
     else
       FC='ifort '
       CC='gcc '
       LD='ifort -i-static '
     fi

There were no errors in compilation. However, when I tried to run CPMD
with the inputs given in CMPD-test, it exited with the following error in
the output:

 IN FOURIER SPACE:                                34.000003814697
 IN REAL SPACE:                                   33.983016967773
 STOPGM! STACK OF MAIN CALLS:
 STOPGM! CALL    FORCEDR
 STOPGM! CALL     FORCES
 STOPGM! CALL     RHOOFR


 PROGRAM STOPS IN SUBROUTINE RHOOFR| TOTAL DENSITY SUMS ARE NOT EQUAL

This is happening with other inputs that I am using from CPMD-test too. I
have not made any changes in the input file or pseudopotential, so I don't
know where this error is coming from. I read similar queries on CMPD
mailing and one of the replies suggested that it may be caused by
miscompilation. Please let me know if there is something wrong with the
PC-IFC-P4 file that I am using or is there any other source of this error.

Thanks
Amita