Dear Sir/Madam, I am a user of Quantum espresso. I am interested in elastic constant and install thermo_pw.0.3.0 in the quantum espresso (QE 5.2.1) root directory. I have followed the flowing steps-
cd espresso-5.2.1 ./configure --enable-openmp cd thermo_pw make join_qe cd ../ make all Without showing any error thermo_pw.x has been built, but when I am trying to run example(example13) , I get the following error- ............................................................................................................................ running thermo_pw.x as: mpirun -np 4 /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x -ni 2 -nk 1 -nd 1 -nb 1 -nt 1 cleaning /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/tempdir... done running the thermo mur_lc_elastic_constants calculation to calculate the elastic constants of silicon at the equilibrium lattice constant. The results are in si.elastic.out... [cluster:05522] *** Process received signal *** [cluster:05522] Signal: Segmentation fault (11) [cluster:05522] Signal code: Address not mapped (1) [cluster:05522] Failing at address: 0xffffffff [cluster:05521] *** Process received signal *** [cluster:05521] Signal: Segmentation fault (11) [cluster:05521] Signal code: Address not mapped (1) [cluster:05521] Failing at address: 0xffffffff [cluster:05522] [ 0] /lib64/libpthread.so.0() [0x392240f500] [cluster:05522] [ 1] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(clean_ngeo_+0x24) [0x459fe4] [cluster:05522] [ 2] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(thermo_readin_+0x296a) [0x4aa88a] [cluster:05522] [ 3] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(MAIN__+0x65) [0x44f145] [cluster:05522] [ 4] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(main+0x2a) [0xb742aa] [cluster:05522] [ 5] /lib64/libc.so.6(__libc_start_main+0xfd) [0x392181ecdd] [cluster:05522] [ 6] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x() [0x44f019] [cluster:05522] *** End of error message *** [cluster:05521] [ 0] /lib64/libpthread.so.0() [0x392240f500] [cluster:05521] [ 1] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(clean_ngeo_+0x24) [0x459fe4] [cluster:05521] [ 2] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(thermo_readin_+0x296a) [0x4aa88a] [cluster:05521] [ 3] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(MAIN__+0x65) [0x44f145] [cluster:05521] [ 4] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(main+0x2a) [0xb742aa] [cluster:05521] [ 5] /lib64/libc.so.6(__libc_start_main+0xfd) [0x392181ecdd] [cluster:05521] [ 6] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x() [0x44f019] [cluster:05521] *** End of error message *** [cluster:05524] *** Process received signal *** [cluster:05524] Signal: Segmentation fault (11) [cluster:05524] Signal code: Address not mapped (1) [cluster:05524] Failing at address: 0xffffffff [cluster:05523] *** Process received signal *** [cluster:05523] Signal: Segmentation fault (11) [cluster:05523] Signal code: Address not mapped (1) [cluster:05523] Failing at address: 0xffffffff [cluster:05524] [ 0] /lib64/libpthread.so.0() [0x392240f500] [cluster:05524] [ 1] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(clean_ngeo_+0x24) [0x459fe4] [cluster:05524] [ 2] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(thermo_readin_+0x296a) [0x4aa88a] [cluster:05524] [ 3] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(MAIN__+0x65) [0x44f145] [cluster:05524] [ 4] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(main+0x2a) [0xb742aa] [cluster:05524] [ 5] /lib64/libc.so.6(__libc_start_main+0xfd) [0x392181ecdd] [cluster:05524] [ 6] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x() [0x44f019] [cluster:05524] *** End of error message *** [cluster:05523] [ 0] /lib64/libpthread.so.0() [0x392240f500] [cluster:05523] [ 1] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(clean_ngeo_+0x24) [0x459fe4] [cluster:05523] [ 2] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(thermo_readin_+0x296a) [0x4aa88a] [cluster:05523] [ 3] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(MAIN__+0x65) [0x44f145] [cluster:05523] [ 4] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(main+0x2a) [0xb742aa] [cluster:05523] [ 5] /lib64/libc.so.6(__libc_start_main+0xfd) [0x392181ecdd] [cluster:05523] [ 6] /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x() [0x44f019] [cluster:05523] *** End of error message *** mpirun noticed that process rank 0 with PID 5521 on node cluster.hpc.org exited on signal 11 (Segmentation fault). Error condition encountered during test: exit status = 139 Aborting [Utpal@cluster example13]$ ............................................................................................................................................ I have checked that the libpthread.so.0 and libc.so.6 file are not in the lib64 directory, it is in the lib directory. I have checked the Makefile of thermo_pw/src and make.sys of espresso-5.2.1. But could not understand where can I define this path? Could anyone please help me to solve this problem? Any sort of help will be thankfully acknowledged. Thanking you. Sincerely Barnali Bhattacharya Ph.D student, Department of physics, Assam university
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