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NEGF calculation of OpenMX Ver 3.9 Date: 2019/12/29 03:40 Name: Xingqiang SHI   <shixq@sustech.edu.cn> Dear All I am using the Ver 3.9 to do the test calculations. All the simple calculations goes well, and the "Lead" tests well for the directory "openmx3.9/work/negf_example". However, all the "NEGF" tests in the same directory fails, with the message below: [node36:64221] *** Process received signal *** [node36:64221] Signal: Segmentation fault (11) [node36:64221] Signal code: Address not mapped (1) [node36:64221] Failing at address: 0x65400 [node36:64221] [ 0] /lib64/libpthread.so.0[0x3f2280f710] [node36:64221] [ 1] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x5fea2f] [node36:64221] [ 2] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x809c3e] [node36:64221] [ 3] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x498776] [node36:64221] [ 4] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x7c11e7] [node36:64221] [ 5] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x7c0150] [node36:64221] [ 6] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x432f88] [node36:64221] [ 7] /lib64/libc.so.6(__libc_start_main+0xfd)[0x3f2241ed1d] [node36:64221] [ 8] /public/home/shixq/SXQ/openmx3.9/work/openmx[0x431829] [node36:64221] *** End of error message *** The makefile is as following: MKLROOT = /public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl CC = mpicc -O3 -openmp -I/public/home/shixq/VASP/fftw-3.3.4/fftw/include -I/public/Soft_Install/Intel/icc/composer_xe_2013_sp1/include -I/usr/local/include FC = mpif90 -O3 -openmp -I/usr/local/include -I/public/home/shixq/VASP/fftw-3.3.4/fftw/include -I/public/Soft_Install/Intel/icc/composer_xe_2013_sp1/include -heap-arrays 64 LIB= ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -L/public/software/mpi/openmpi/1.8.4/intel/lib -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl What's the reason for the fail of the NEGF calculations? With best regards Xingqiang SHI

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Re: NEGF calculation of OpenMX Ver 3.9 ( No.1 ) Date: 2019/12/30 13:26 Name: T. Ozaki Hi, In fact, we have found there is a bug related to the NEGF calculation. Please download a corrected routine at http://www.openmx-square.org/bugfixed/19Dec30/TRAN_Add_Density_Lead.c and recompile OpenMX again. If your problem is solved by the correction, I will release a patch to Ver. 3.9. Thank you very much for your cooperation in advance. Regards, TO Re: NEGF calculation of OpenMX Ver 3.9 ( No.2 ) Date: 2019/12/30 16:39 Name: Xingqiang SHI  <shixq@sustech.edu.cn> Dear T. Ozaki The problem is solved by the correction. Thank you very much. Best wishes, Xingqiang

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