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mzjb / overlap-only-OpenMX

A patch for OpenMX package used to quickly compute overlap matrices for large-scale materials structure.
GNU General Public License v3.0
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Successfullly compile. Cannot run #1

Closed peiyuan-NTU closed 1 year ago

peiyuan-NTU commented 1 year ago

Error info:

[qchead:67087] Process received signal [qchead:67087] Signal: Segmentation fault (11) [qchead:67087] Signal code: Address not mapped (1) [qchead:67087] Failing at address: 0x440000e8 [qchead:67087] [ 0] /lib64/libpthread.so.0(+0xf630)[0x7f950e3d5630] [qchead:67087] [ 1] /home/**/installed//lib/libmpi.so.40(MPI_Comm_size+0x37)[0x7f950ea5bd77] [qchead:67087] [ 2] ./openmx[0x410928] [qchead:67087] [ 3] /lib64/libc.so.6(__libc_start_main+0xf5)[0x7f950de04555] [qchead:67087] [ 4] ./openmx[0x4107e9] [qchead:67087] ** End of error message Segmentation fault (core dumped)

The original OpenMX can be installed and run successfully.

mzjb commented 1 year ago

I would like to know which compiler did you use.

peiyuan-NTU commented 1 year ago

MKLROOT = /home/****/intel/oneapi/mkl/2022.1.0 CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${HDF5_path}/include -L${HDF5_path}/lib FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L$(MKLROOT)/lib/intel64/ -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -mkl=parallel -lifcore -lhdf5

Above is my MAKEFILE I am using intel compiler

mzjb commented 1 year ago

Maybe it is better to check whether your runtime environment is the same as your build environment.