Re: [Wien] Error in compiling mpi-parallel version
Dear Fermin, The error message tells you that the line integer(), value :: comm has a syntax error, the compiler tells you in which line of what file (check the Fortran manual ) I guess it should be integer(4), value :: comm or integer*4, value :: comm or simply integer, value :: comm but a different kind (1, 2, or 8) of the integer comm may also be wanted or needed, depends on the code. I made this remark already some time ago. I slso wonder that not all people recognice that error, are there different versions of this fftw routine distributed ? (Sorry I don't use it) Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von lung Fermin [ferminl...@gmail.com] Gesendet: Freitag, 9. Januar 2015 07:02 An: Wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Error in compiling mpi-parallel version 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in compiling mpi-parallel version
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in compiling mpi-parallel version
It seems that version 3.3.2 uses integer, value :: comm and 3.3.3 integer(C_INT32_T), value :: comm if mixing the versions then the kind C_INT32_T may not be defined Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Freitag, 9. Januar 2015 09:16 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Error in compiling mpi-parallel version 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at
