[QE-users] fail to install qe 6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort
Shaofeng Wang
wangshaofeng at iae.ac.cn
Sun Oct 18 13:25:20 CEST 2020
Dear all,
I am trying to install qe6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort. But the compiled pw.x can not run with the error as follow.
Program PWSCF v.6.6 starts on 18Oct2020 at 19:27:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 16 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 16
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine cell_base_init:
DEPRECATED: use true lattice parameter, not A to a.u. conversion factor
-------------------------------------------------
Parameters for Dispersion (Grimme-D2) Correction:
-------------------------------------------------
atom VdW radius C_6
Fe 2.952 374.666
Fe1 2.952 374.666
O 2.536 24.284
H 1.892 4.857
Ca 2.785 374.666
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
pw.x 0000000001050919 Unknown Unknown Unknown
pw.x 000000000104F290 Unknown Unknown Unknown
pw.x 0000000000FFD552 Unknown Unknown Unknown
pw.x 0000000000F8C703 Unknown Unknown Unknown
pw.x 0000000000F9377B Unknown Unknown Unknown
libpthread.so.0 00000032AB60F710 Unknown Unknown Unknown
pw.x 0000000000B7E57A qes_init_module_m 1672 qes_init_module.f90
pw.x 0000000000AA06EA qexsd_input_mp_qe 194 qexsd_input.f90
pw.x 00000000005F84FD pw_init_qexsd_inp 427 pw_init_qexsd_input.f90
pw.x 00000000005343F1 iosys_ 1683 input.f90
pw.x 0000000000625207 run_pwscf_ 91 run_pwscf.f90
pw.x 000000000047041D MAIN__ 106 pwscf.f90
pw.x 0000000000470246 Unknown Unknown Unknown
libc.so.6 00000032AAE1ED5D Unknown Unknown Unknown
pw.x 0000000000470139 Unknown Unknown Unknown
--------------------------------------------------------------------------
mpirun.omp has exited due to process rank 1 with PID 14602 on
node login4 exiting improperly. There are two reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
This may have caused other processes in the application to be
terminated by signals sent by mpirun.omp (as reported here).
I am sure this input file can be run correctly using qe6.4 or before.
Can anyone help?
祝
好运！
Best regards,
王少锋，Shaofeng Wang, Ph.D
中国科学院沈阳应用生态研究所，Institute of Applied Ecology, CAS
Email: wangshaofeng at iae.ac.cn; sf.wang at hotmail.com
Address: Wenhua Road 72, Shenyang
发件人: users-request at lists.quantum-espresso.org
发送时间: 2020年10月18日 18:02
收件人: users at lists.quantum-espresso.org
主题: users Digest, Vol 159, Issue 17
S
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