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parallel running error Date: 2015/11/07 23:24 Name: duan   <3110100999@zju.edu.cn> Follow the mannual,I have installed the parallel version openmx3.6,but when I run the test, error occurs: "mpirun noticed that process rank 3 with PID 13208 on node" I installed FFTW 3.2.clapack 3.0 and openmpi-1.10 ,and the makefile is as follow: CC = mpicc -O3 -fopenmp -Dblaswrap -I/usr/local/include LIB = -L/usr/local/lib -lfftw3 -llapack -lblas -lg2c -lI77 and when finished with input of "mpirun -np 4 openmx Methane.dat",it says: " The calculation was normally finished. (proc= 1) The calculation was normally finished. (proc= 2) The calculation was normally finished. (proc= 3) The calculation was normally finished. (proc= 0) " It seems that the 4 processes just do the same calculation. I really need your help Thanks a lot !

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Re: parallel running error ( No.1 ) Date: 2015/11/06 22:28 Name: duan  <3110100999@zju.edu.cn> what's more，another warning occurs sometimes: ** On entry to DLAGTF, parameter number 1 had an illegal value ** On entry to DLAGTS, parameter number 2 had an illegal value Re: parallel running error ( No.2 ) Date: 2015/11/08 18:38 Name: marcindulak You are not linking to openmpi, LIB needs to contain something like: LIB= ... -L/usr/lib64/openmpi/lib -lmpi -lmpi_f90 -lmpi_f77 Aftert recompiling verify that openmx executable has mpi linkedin: ldd `pathto../openmx3.6/bin/openmx` | grep mpi The second problem, DLAGTS, suggests compatibility problems between openmx and lapack you used. I would recommend using openblas instead, which includes lapack, also due to better performance. One should not run netlib blas/lapack on a production system, they are only for demonstration purposes. For reference, these are my makefile lines: CC = mpicc -fopenmp -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic FC = mpif90 -fopenmp -O2 -g -pipe -Wall -Wp,-D_FORTIFY_SOURCE=2 -fexceptions -fstack-protector-strong --param=ssp-buffer-size=4 -grecord-gcc-switches -m64 -mtune=generic -I/usr/lib64/gfortran/modules/openmpi LIB = -lfftw3 -lopenblas -lgfortran -lelpa -L/usr/lib64/openmpi/lib -lmpi -lmpi_f90 -lmpi_f77 Are you really using g77 for compiling (-lg2c option)? The system must be close to 10 years old, as g77 has been replaced by gfortran in ~2006. What is FC set to in your makefile? What is the output of: mpicc --version mpif90 --version Is there a special reason you choose openmx version 3.6 instead of the latest one + latest patch?

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