Dear all,
Recently, I am trying to do a calculation with a supercell of about 100
atoms. Previously I have tried to do it with k-point parallelizatoin but it
failed due to insufficient virtual memory. So instead I am moving to the
mpi parallelization.
I tried to compile the lapw0 program first at a test. The following is the
settings in the Makefile:
.SUFFIXES:.F
.SUFFIXES:.F90
SHELL = /bin/sh
FC = ifort
MPF = mpif90
CC = cc
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -r8
FPOPT = -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
-I/usr/local/fftw-3.3.3/mpi -I/usr/local/include
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = $(FOPT) -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -pthread
R_LIBS = -L/usr/local/lib -lmkl_lapack -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide
RP_LIBS = -lfftw3_mpi -lmkl_scalapack_lp64 -lmkl_solver_lp64
-lmkl_blacs_lp64 $(R_LIBS)
---
The following error is reported:
touch .parallel
make PARALLEL='-DParallel' ./lapw0_mpi \
FORT=mpif90 FFLAGS=' -ffree-form -O2 -m64 -ffree-line-length-none
-DFFTW3 -I/usr/local/fftw-3.3.3/mpi -I/usr/local/include '-DParallel''
make[1]: Entering directory `/home/stretch/WIEN2k/SRC_lapw0'
cc -c cputim.c
mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
-I/usr/local/fftw-3.3.3/mpi -I/usr/local/include -DParallel -c modules.F
mpif90 -ffree-form -O2 -m64 -ffree-line-length-none -DFFTW3
-I/usr/local/fftw-3.3.3/mpi -I/usr/local/include -DParallel -c fft_modules.F
fftw3-mpi.f03:33.14:
Included at fft_modules.F:69:
integer(), value :: comm
1
Error: Expected initialization expression at (1)
fftw3-mpi.f03:47.14:
Included at fft_modules.F:69:
integer(), value :: comm
1
Error: Expected initialization expression at (1)
fftw3-mpi.f03:57.14:
Included at fft_modules.F:69:
integer(), value :: comm
1
-
What is the cause of those errors? Any suggestions in solving the issue
would be appreciated.
--
P.S. Some details about the system:
* 45-nodes cluster formed by DELL R720/R620 servers (16 cores per node)
* OS : Rocks 6.1 (CentOS)
* MPI : mpif90 for MVAPICH2 2.0a
* FFTW ver 3.3.3
* MKL ver 11.1.0.080
* Scalapack ver 2.0.2
* WIEN2k ver 14.1
and the setting in the parallel_option file is:
setenv TASKSET no
setenv USE_REMOTE 1
setenv MPI_REMOTE 1
setenv WIEN_GRANULARITY 1
---
Thanks and Regards,
Fermin
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