mzjb/overlap-only-openmx

A patch for OpenMX package used to quickly compute overlap matrices for large-scale materials structure.

overlap-only-openmx's Issues

Successfullly compile. Cannot run

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.