[Pw_forum] compilation problem
On Thu, Nov 24, 2011 at 9:31 PM, DONG Rui wrote: > Hi all > > I was compiling espresso on a Redhat machine, with PBS and mpi-intel > library, > > it seems I can't use the flag "--disable-shared", once I do so,? I got the > following in make.sys > DFLAGS =? -D__INTEL -D__FFTW3 > there is no "-D__MPI -D__PARA", and if I add these two by hand in make.sys, > it complained with error. > > If I did simply "./configure" in espresso top directory, then change the > BLAS/LAPACK library to internal by hand, > I got the following error in running.(compilation is successful.) > > /home/***/pw.x: symbol lookup error: > /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: > __intel_sse2_strcpy > /home/***/pw.x: symbol lookup error: > /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: > __intel_sse2_strcpy > /home/***/pw.x: symbol lookup error: > /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: > __intel_sse2_strcpy > /home/***/pw.x: symbol lookup error: > /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: > __intel_sse2_strcpy this is an error caused by the local OpenMPI installation. you need to contact the genius that set this up. axel. > and I think I already source all the necessary lib in the batch script like > the below: > > #PBS -l nodes=1:ppn=4 > #PBS -l walltime=00:01:00 > source /opt/intel/Compiler/11.1/072/bin/ifortvars.sh intel64 > source /opt/intel/fce/10.1.012/bin/ifortvars.sh > source /opt/intel/cce/10.1.012/bin/iccvars.sh > #source /opt/openmpi/1.4.3/intel/bin/ > export > LD_LIBRARY_PATH=/opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/openmpi/1.4.3/intel/lib:/opt/intel/fce/10.1.012/lib:/opt/pbs/lib64 > > Does anyone have any idea of what is going on here? > > Thank you all for reading this! > > -- > Sincerely, > > Rui DONG > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] compilation problem
Hi all I was compiling espresso on a Redhat machine, with PBS and mpi-intel library, it seems I can't use the flag "*--disable-shared*", once I do so, I got the following in make.sys *DFLAGS = -D__INTEL -D__FFTW3* there is no "-D__MPI -D__PARA", and if I add these two by hand in make.sys, it complained with error. If I did simply "./configure" in espresso top directory, then change the BLAS/LAPACK library to internal by hand, I got the following error in running.(compilation is successful.) */home/***/pw.x: symbol lookup error: /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: __intel_sse2_strcpy /home/***/pw.x: symbol lookup error: /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: __intel_sse2_strcpy /home/***/pw.x: symbol lookup error: /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: __intel_sse2_strcpy /home/***/pw.x: symbol lookup error: /opt/openmpi/1.4.3/intel/lib/libopen-pal.so.0: undefined symbol: __intel_sse2_strcpy* and I think I already source all the necessary lib in the batch script like the below: #PBS -l nodes=1:ppn=4 #PBS -l walltime=00:01:00 source /opt/intel/Compiler/11.1/072/bin/ifortvars.sh intel64 source /opt/intel/fce/10.1.012/bin/ifortvars.sh source /opt/intel/cce/10.1.012/bin/iccvars.sh #source /opt/openmpi/1.4.3/intel/bin/ export LD_LIBRARY_PATH=/opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/openmpi/1.4.3/intel/lib:/opt/intel/fce/10.1.012/lib:/opt/pbs/lib64 Does anyone have any idea of what is going on here? Thank you all for reading this! -- Sincerely, Rui DONG -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2024/dbdb7054/attachment.htm
[Pw_forum] Does total force include dispersion force?
Hello everyone, I am doing a vc-relax calculation with PBE+D ( with .london. = true and PBE functional). In the output, an additional part called "Dispersion forces acting on atoms" is displayed after "Total forces acting on atoms" after each BFGS cycle. Do the values in total force part already include dispersion forces ? I am not sure with what I read from the codes. Thanks very much. Wu F, College of Chemistry and Molecular Engineering, Peking University. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2024/4c6a96f5/attachment.htm
[Pw_forum] Does total force include dispersion force?
Dear Wu, Il giorno 24/nov/2011, alle ore 12.44, WF ha scritto: > Hello everyone, > I am doing a vc-relax calculation with PBE+D ( with .london. = true > and PBE functional). In the output, an additional part called ?Dispersion > forces acting on atoms? is displayed after ?Total forces acting on atoms? > after each BFGS cycle. Do the values in total force part already include > dispersion forces ? I am not sure with what I read from the codes. What have you read from the codes? If you read inside PW/forces.f90 you will find: IF ( llondon ) force(ipol,na) = force(ipol,na) + force_disp(ipol,na) The "dispersion force" is added to the total force (before printing), therefore what you find in the output does actually include also the dispersion contribution that is printed separately. Indeed I think it may be a bit misleading to print by default that contribution, while for all other cases (e.g. Hubbard U and similar) this is done only with verbosity="high". > Thanks very much. You're welcome, GS > > > Wu F, > College of Chemistry and Molecular Engineering, Peking University. > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/2024/4f972cfe/attachment.htm
[Pw_forum] Fermi energy from scf calculation
On Nov 23, 2011, at 23:45 , Tram Bui wrote: > [...] for the calculation with ibrav=0 (8 atoms listed, for a > 1x1x1 zinc blend structure), > the Fermi energy is around 9.3 eV. While with the same "smearing" > and "degauss", > but ibrav=2 (2 atoms listed, for a 1x1x1 zinc blend structure), the > Ef is ~10.4 eV. assuming that the two structures are exactly the same, with equivalent k-points grid etc: SiC is an insulator, so the position of the Fermi level is (in practise) ill-defined. It can be anywhere inside the gap. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
