Thank you! The compilation went fine this time. Here is the NWCHEM environment:
NWCHEM_TOP = /varna/tiordano/nwchem-6.3-src.2013-05-28
NWCHEM_TARGET = LINUX64
NWCHEM_MODULES = all
USE_MPI = y
USE_MPIF = y
USE_MPIF4 = y
MPI_INCLUDE = -I/soft/mpich2-1.4.1p1/install/include -I/soft/mpich2-1.4.1p1/install/include
MPI_LIB = -L/soft/mpich2-1.4.1p1/install/lib64
LIBMPI = -lmpichf90 -lmpichf90 -lmpich -lopa -lmpl -lrt -lpthreadMPI_F90 = gfortran
MPI_CC = gcc
MPI_CXX = c++ARMCI_NETWORK = MPI-MTMSG_COMMS = MPI
BLAS_LIB = -lblas integer-size = 4LAPACK_LIB = -llapack integer-size = 4
However if I try to run nwchem the jobs are terminated. Here is the error message.
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
0:0:ga_diag:peigs not interfaced:: -1
1:1:ga_diag:peigs not interfaced:: -1
(rank:1 hostname:ws31 pid:31904):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
2:2:ga_diag:peigs not interfaced:: -1
(rank:2 hostname:ws31 pid:31905):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
3:3:ga_diag:peigs not interfaced:: -1
(rank:3 hostname:ws31 pid:31906):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 1:: No such file or directory
Last System Error Message from Task 2:: No such file or directory
application called MPI_Abort(comm=0x84000004, -1) - process 2
Last System Error Message from Task 3:: No such file or directory
application called MPI_Abort(comm=0x84000004, -1) - process 3
(rank:0 hostname:ws31 pid:31903):ARMCI DASSERT fail. src/common/armci.c:ARMCI_Error():208 cond:0
application called MPI_Abort(comm=0x84000004, -1) - process 1
Last System Error Message from Task 0:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000007, -1) - process 0
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