My Community

Hi,

My vasp runs into error when I used it to do NEB calculations.
I tracked down the error source which is failed in calling MPI_Cart_create()

Image PC Routine Line Source
libmpi.so.0 00002AE43237B0D7 Unknown Unknown Unknown
libmpi.so.0 00002AE43237B57D Unknown Unknown Unknown
libmpi.so.0 00002AE43234E2F1 Unknown Unknown Unknown
libmpi_f77.so.0 00002AE4320EC20E Unknown Unknown Unknown
vasp 00000000004E0A52 mpimy_mp_m_divide 199 mpi.F
vasp 00000000004FBD29 main_mpi_mp_init_ 129 main_mpi.F
vasp 0000000000498AD8 MAIN__ 376 main.F
vasp 00000000004989EC Unknown Unknown Unknown
libc.so.6 0000003E4CA1D994 Unknown Unknown Unknown
vasp 00000000004988F9 Unknown Unknown Unknown
forrtl: severe (71): integer divide by zero

The source code:
SUBROUTINE M_divide( COMM, NPAR, COMM_INTER, COMM_INB, reorder)
IMPLICIT NONE
INCLUDE "pm.inc"

TYPE(communic) COMM, COMM_INTER, COMM_INB, COMM_CART
INTEGER NPAR,NPAR_2
INTEGER, PARAMETER :: ndims=2
INTEGER :: dims(ndims)
LOGICAL :: periods(ndims), reorder, remain_dims(ndims)
INTEGER :: ierror

WRITE(*,*) "NPAR1=", NPAR
WRITE(*,*) "COMM%NCPU=",COMM%NCPU
IF (NPAR >= COMM%NCPU) NPAR=COMM%NCPU
dims(1) = NPAR
dims(2) = COMM%NCPU/ NPAR
WRITE(*,*) "NPAR=", NPAR
WRITE(*,*) "COMM%NCPU=",COMM%NCPU
WRITE(*,*) "dims(1)=",dims(1)
WRITE(*,*) "dims(2)=",dims(2)

IF (dims(1)*dims(2) /= COMM%NCPU ) THEN
WRITE(0,*) 'M_divide: can not subdivide ',COMM%NCPU,'nodes by',NPAR
ENDIF

periods(ndims)=.FALSE.

CALL MPI_Cart_create( COMM%MPI_COMM , ndims, dims, periods, reorder, &
COMM_CART%MPI_COMM , ierror)
IF ( ierror /= MPI_success ) &
CALL M_stop_ierr('Dividepm: Error in MPI_Cart_create', ierror)
!# failed here

The printout
NPAR1= 6
COMM%NCPU= 72
NPAR= 6
COMM%NCPU= 72
dims(1)= 6
dims(2)= 12


Where the INCAR
NEB setting
MAXMOVE=0.2
TIMESTEP=0.1
ICHAIN=0
IMAGES=6
SPRING=-5
NPAR=6


And I can not find the subroutine of MPI_Cart_creat.
grep "MPI_Cart_create(" * -in
mpi.F:195: CALL MPI_Cart_create( COMM%MPI_COMM , ndims, dims, periods, reorder, &
mpi.f90:334: CALL MPI_Cart_create( COMM%MPI_COMM , ndims, dims, periods, reorder, &

So the subroutine of MPI_Cart_creat is the intrinsic subroutine of MPI.

The vasp program runs well except NEB. So I think the subroutine of MPI_Cart_creat is correct.
Then what's wrong?

Thanks

you seem to use the version of VASP that supports the climbing image approach. Tis version is not distributed by us, therefore it would be best to
contact the developers directly