First, the latest WIEN2k version (14.2) removed some bugs in 14.1 [
http://www.wien2k.at/reg_user/updates/ ]; so it is quite recommended to
not use 14.1.
Second, the error you are getting might be because the fftw3-mpi.f03 in
SRC_lapw0 is probably still for version 3.3.2 of fftw3. There are two
different options you can try as described at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06147.html
I think the same error was reported back in December:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11661.html
I don't think it was reported if they solved the problem or not. If they
did, it might also be because they recompiled fftw and mpi (as mentioned
in the December post) with the same compilers that they used for
WIEN2k. Mixing packages compiled with different compilers like gfortan
and ifort, gcc and icc, might also lead to a library function
interfacing error like you seem to have.
On 1/8/2015 11:02 PM, lung Fermin wrote:
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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