[Pw_forum] PAW+HSE in QE 5.2
Is PAW+HSE now available in QE 5.2? -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] ph.x output files in an electron-phonon interaction calculation
Hello, I am currently running ph.x to calculate quantities related to the electron-phonon interaction in my system. I've noticed that many output files are written. I know some of the files are important for later calculations, such as the .dyn files, but I've noticed that there are also many dvscf files, along with many .xml files. I was wondering if there are some files I can afford to delete. I'm asking this because the ph.x electron-phonon interaction calculation is taking up a huge amount of the available device storage. Thank you, Fred Yang ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] the algorithm of Virtual.x and related reference paper
Dear developers, What is the algorithm that virtual.x uses to generate VCA pseudo potentials? Which papers I need to cite when using this tool? Thank you very much. Yi Wang Ph.D candidate at Nanjing University of Science and Technology ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] How to calculate charged system binding energy?
Dear Mostafa Y. thanks for the useful informations 2015-07-19 5:29 GMT+03:00 Mostafa Youssef: > Dear Bahadir > > First, charged slabs are problematic because their total energy does not > converge with respect to vacuum thickness. You can test on a simple model. > However, there is a trick to go around this by inserting a dopant far a way > from the critical reaction zone. For example suppose you want to study +1 > charged defect on ZrO2 surface. Then you can insert one Y ion(typically 3+ > and hence -1 with respect to Zr4+) . This should generate a positive > charge somewhere else in the slab and one hopes that this positive charge > will localize correctly where you expect it to localize. But one has to be > cautious because this also generates a large dipole across the slab. One > way to go around this by symmetrizing the slab such that dipoles cancel. > > > Second, even if charged slabs work, I think you are not conserving the > charge when you calculate the binding energy. Because you mentioned you > used tot_charge=-1 in the slab+molecule , slab only, molecule only. To me > this will not conserve the charge when you calculate the binding energy > (B.E.) > > B.E. =(slab+molec.) - (slab) - (molec) > > Although I have seen papers defining binding energies that do not conserve > the charge, I do not think this is meaningful. > > Mostafa Y. > MIT > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error in running pw.x command
Dear all, Thanks for your comments. I will check them up. Regards, Mohaddeseh On Mon, Jul 20, 2015 at 12:57 PM, nicola variniwrote: > Dear all, if you use mkl you can rely on the intel linking advisor for > proper linking > https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor > If you open the file $MKL_ROOT/include/mkl.h you see the version number. > It should be something like > > #define __INTEL_MKL__ 11 > > #define __INTEL_MKL_MINOR__ 2 > > #define __INTEL_MKL_UPDATE__ 2 > > In the link above put your version number, OS, and other options. > > You should get some options in output which you should use for linking. > > HTH > > > Nicola > > > > > 2015-07-20 9:57 GMT+02:00 Bahadır salmankurt : > >> Dear Mohaddeseh et co, >> >> installing one of the old version of mpi could solve the problem. >> >> 2015-07-20 10:06 GMT+03:00 Ari P Seitsonen : >> >>> >>> Dear Mohaddeseh et co, >>> >>> Just a note: I used to have such problems when I had compiled with >>> MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more than >>> four cores. I think I managed to run when I disabled ScaLAPACK. Of course >>> this might be fully unrelated to your problem. >>> >>> Greetings from Lappeenranta, >>> >>>apsi >>> >>> >>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / >>> http://www.iki.fi/~apsi/ >>> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >>> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 >>> >>> >>> >>> On Mon, 20 Jul 2015, Paolo Giannozzi wrote: >>> >>> This is not a QE problem: the fortran code knows nothing about nodes and cores. It's the software setup for parallel execution on your machine that has a problem. Paolo On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad < m.abbasne...@gmail.com> wrote: Dear all, I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 cores). Ifort & mkl version 11.1 has been installed. When I run pw.x command on every node individually, for both the following command, it will work properly. 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in However, when I use the following command (again for each of them, separately), 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in it gives me such an error: [cluster:14752] *** Process received signal *** [cluster:14752] Signal: Segmentation fault (11) [cluster:14752] Signal code: (128) [cluster:14752] Failing at address: (nil) [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14752] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b5e8e37d4f9] [cluster:14752] *** End of error message *** -- mpirun noticed that process rank 4 with PID 14752 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- This error also exists when I use all the node with each other in parallel mode (using the following command): 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in The error: [cluster:14838] *** Process received signal *** [cluster:14838] Signal: Segmentation fault (11) [cluster:14838] Signal code: (128) [cluster:14838] Failing at address: (nil) [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14838] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b04082cf4f9] [cluster:14838] *** End of error message *** -- mpirun noticed that process rank 24 with PID 14838 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- Any help will be appreciated. Regards, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org
Re: [Pw_forum] (no subject)
Dear Giannozzi Is a mos2 bilayer an inhomogeneous system? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 20, 2015 12:47 AM, "Paolo Giannozzi"wrote: > A system with a strongly inhomogeneous charge density (e.g. a surface) > > Paolo > > On Sun, Jul 19, 2015 at 7:57 PM, ashkan shekaari > wrote: > >> What is the meaning of highly inhomogeneous system? >> >> Kind regards >> Ashkan Shekaari >> Tell: +98 933 459 7122; +98 921 346 7384 >> On Jul 19, 2015 10:20 PM, "ashkan shekaari" wrote: >> >>> Dear users >>> Can I use local-TF for mono layer and bilayer mos2? >>> >>> Kind regards >>> Ashkan Shekaari >>> Tell: +98 933 459 7122; +98 921 346 7384 >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error in running pw.x command
Dear all, if you use mkl you can rely on the intel linking advisor for proper linking https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor If you open the file $MKL_ROOT/include/mkl.h you see the version number. It should be something like #define __INTEL_MKL__ 11 #define __INTEL_MKL_MINOR__ 2 #define __INTEL_MKL_UPDATE__ 2 In the link above put your version number, OS, and other options. You should get some options in output which you should use for linking. HTH Nicola 2015-07-20 9:57 GMT+02:00 Bahadır salmankurt: > Dear Mohaddeseh et co, > > installing one of the old version of mpi could solve the problem. > > 2015-07-20 10:06 GMT+03:00 Ari P Seitsonen : > >> >> Dear Mohaddeseh et co, >> >> Just a note: I used to have such problems when I had compiled with >> MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more than >> four cores. I think I managed to run when I disabled ScaLAPACK. Of course >> this might be fully unrelated to your problem. >> >> Greetings from Lappeenranta, >> >>apsi >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ >> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 >> >> >> >> On Mon, 20 Jul 2015, Paolo Giannozzi wrote: >> >> This is not a QE problem: the fortran code knows nothing about nodes and >>> cores. It's the software setup for parallel execution on your machine that >>> has a problem. >>> >>> Paolo >>> >>> On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad < >>> m.abbasne...@gmail.com> wrote: >>> >>> Dear all, >>> >>> I have recently installed PWscf (version 5.1) on our cluster (4 nodes, >>> 32 cores). >>> Ifort & mkl version 11.1 has been installed. >>> When I run pw.x command on every node individually, for both the >>> following command, it will work properly. >>> 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >>> 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >>> However, when I use the following command (again for each of them, >>> separately), >>> 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >>> it gives me such an error: >>> >>> [cluster:14752] *** Process received signal *** >>> [cluster:14752] Signal: Segmentation fault (11) >>> [cluster:14752] Signal code: (128) >>> [cluster:14752] Failing at address: (nil) >>> [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] >>> [cluster:14752] [ 1] >>> /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) >>> [0x2b5e8e37d4f9] >>> [cluster:14752] *** End of error message *** >>> >>> -- >>> mpirun noticed that process rank 4 with PID 14752 on node >>> cluster.khayam.local exited on signal 11 (Segmentation fault). >>> >>> -- >>> >>> This error also exists when I use all the node with each other in >>> parallel mode (using the following command): >>> 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x >>> -in scf.in >>> The error: >>> >>> [cluster:14838] *** Process received signal *** >>> [cluster:14838] Signal: Segmentation fault (11) >>> [cluster:14838] Signal code: (128) >>> [cluster:14838] Failing at address: (nil) >>> [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] >>> [cluster:14838] [ 1] >>> /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) >>> [0x2b04082cf4f9] >>> [cluster:14838] *** End of error message *** >>> >>> -- >>> mpirun noticed that process rank 24 with PID 14838 on node >>> cluster.khayam.local exited on signal 11 (Segmentation fault). >>> >>> -- >>> >>> Any help will be appreciated. >>> >>> Regards, >>> Mohaddeseh >>> >>> - >>> >>> Mohaddeseh Abbasnejad, >>> Room No. 323, Department of Physics, >>> University of Tehran, North Karegar Ave., >>> Tehran, P.O. Box: 14395-547- IRAN >>> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 >>> Cellphone: +98 917 731 7514 >>> E-Mail: m.abbasne...@gmail.com >>> Website: http://physics.ut.ac.ir >>> >>> - >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> >>> -- >>> Paolo Giannozzi, Dept. Chemistry, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >>> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >>
Re: [Pw_forum] error in running pw.x command
Dear Mohaddeseh et co, installing one of the old version of mpi could solve the problem. 2015-07-20 10:06 GMT+03:00 Ari P Seitsonen: > > Dear Mohaddeseh et co, > > Just a note: I used to have such problems when I had compiled with > MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more than > four cores. I think I managed to run when I disabled ScaLAPACK. Of course > this might be fully unrelated to your problem. > > Greetings from Lappeenranta, > >apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 > > > > On Mon, 20 Jul 2015, Paolo Giannozzi wrote: > > This is not a QE problem: the fortran code knows nothing about nodes and >> cores. It's the software setup for parallel execution on your machine that >> has a problem. >> >> Paolo >> >> On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad < >> m.abbasne...@gmail.com> wrote: >> >> Dear all, >> >> I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 >> cores). >> Ifort & mkl version 11.1 has been installed. >> When I run pw.x command on every node individually, for both the >> following command, it will work properly. >> 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >> 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >> However, when I use the following command (again for each of them, >> separately), >> 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in >> it gives me such an error: >> >> [cluster:14752] *** Process received signal *** >> [cluster:14752] Signal: Segmentation fault (11) >> [cluster:14752] Signal code: (128) >> [cluster:14752] Failing at address: (nil) >> [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] >> [cluster:14752] [ 1] >> /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) >> [0x2b5e8e37d4f9] >> [cluster:14752] *** End of error message *** >> -- >> mpirun noticed that process rank 4 with PID 14752 on node >> cluster.khayam.local exited on signal 11 (Segmentation fault). >> -- >> >> This error also exists when I use all the node with each other in >> parallel mode (using the following command): >> 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x >> -in scf.in >> The error: >> >> [cluster:14838] *** Process received signal *** >> [cluster:14838] Signal: Segmentation fault (11) >> [cluster:14838] Signal code: (128) >> [cluster:14838] Failing at address: (nil) >> [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] >> [cluster:14838] [ 1] >> /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) >> [0x2b04082cf4f9] >> [cluster:14838] *** End of error message *** >> -- >> mpirun noticed that process rank 24 with PID 14838 on node >> cluster.khayam.local exited on signal 11 (Segmentation fault). >> -- >> >> Any help will be appreciated. >> >> Regards, >> Mohaddeseh >> >> - >> >> Mohaddeseh Abbasnejad, >> Room No. 323, Department of Physics, >> University of Tehran, North Karegar Ave., >> Tehran, P.O. Box: 14395-547- IRAN >> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 >> Cellphone: +98 917 731 7514 >> E-Mail: m.abbasne...@gmail.com >> Website: http://physics.ut.ac.ir >> >> - >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> >> -- >> Paolo Giannozzi, Dept. Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error in running pw.x command
Dear Mohaddeseh et co, Just a note: I used to have such problems when I had compiled with MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more than four cores. I think I managed to run when I disabled ScaLAPACK. Of course this might be fully unrelated to your problem. Greetings from Lappeenranta, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Mon, 20 Jul 2015, Paolo Giannozzi wrote: This is not a QE problem: the fortran code knows nothing about nodes and cores. It's the software setup for parallel execution on your machine that has a problem. Paolo On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejadwrote: Dear all, I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 cores). Ifort & mkl version 11.1 has been installed. When I run pw.x command on every node individually, for both the following command, it will work properly. 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in However, when I use the following command (again for each of them, separately), 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in it gives me such an error: [cluster:14752] *** Process received signal *** [cluster:14752] Signal: Segmentation fault (11) [cluster:14752] Signal code: (128) [cluster:14752] Failing at address: (nil) [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14752] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b5e8e37d4f9] [cluster:14752] *** End of error message *** -- mpirun noticed that process rank 4 with PID 14752 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- This error also exists when I use all the node with each other in parallel mode (using the following command): 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in The error: [cluster:14838] *** Process received signal *** [cluster:14838] Signal: Segmentation fault (11) [cluster:14838] Signal code: (128) [cluster:14838] Failing at address: (nil) [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] [cluster:14838] [ 1] /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) [0x2b04082cf4f9] [cluster:14838] *** End of error message *** -- mpirun noticed that process rank 24 with PID 14838 on node cluster.khayam.local exited on signal 11 (Segmentation fault). -- Any help will be appreciated. Regards, Mohaddeseh - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasne...@gmail.com Website: http://physics.ut.ac.ir - ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error in running pw.x command
This is not a QE problem: the fortran code knows nothing about nodes and cores. It's the software setup for parallel execution on your machine that has a problem. Paolo On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad < m.abbasne...@gmail.com> wrote: > > Dear all, > > I have recently installed PWscf (version 5.1) on our cluster (4 nodes, 32 > cores). > Ifort & mkl version 11.1 has been installed. > When I run pw.x command on every node individually, for both the following > command, it will work properly. > 1- /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in > 2- mpirun -n 4 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in > However, when I use the following command (again for each of them, > separately), > 3- mpirun -n 8 /opt/exp_soft/espresso-5.1/bin/pw.x -in scf.in > it gives me such an error: > > [cluster:14752] *** Process received signal *** > [cluster:14752] Signal: Segmentation fault (11) > [cluster:14752] Signal code: (128) > [cluster:14752] Failing at address: (nil) > [cluster:14752] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] > [cluster:14752] [ 1] > /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) > [0x2b5e8e37d4f9] > [cluster:14752] *** End of error message *** > -- > mpirun noticed that process rank 4 with PID 14752 on node > cluster.khayam.local exited on signal 11 (Segmentation fault). > -- > > This error also exists when I use all the node with each other in parallel > mode (using the following command): > 4- mpirun -n 32 -hostfile testhost /opt/exp_soft/espresso-5.1/bin/pw.x -in > scf.in > The error: > > [cluster:14838] *** Process received signal *** > [cluster:14838] Signal: Segmentation fault (11) > [cluster:14838] Signal code: (128) > [cluster:14838] Failing at address: (nil) > [cluster:14838] [ 0] /lib64/libpthread.so.0() [0x3a78c0f710] > [cluster:14838] [ 1] > /opt/intel/Compiler/11.1/064/mkl/lib/em64t/libmkl_mc3.so(mkl_blas_zdotc+0x79) > [0x2b04082cf4f9] > [cluster:14838] *** End of error message *** > -- > mpirun noticed that process rank 24 with PID 14838 on node > cluster.khayam.local exited on signal 11 (Segmentation fault). > -- > > Any help will be appreciated. > > Regards, > Mohaddeseh > > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > Cellphone: +98 917 731 7514 > E-Mail: m.abbasne...@gmail.com > Website: http://physics.ut.ac.ir > > - > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum