Re: [Wien] charged cell in screened hybrid (YS-PBE0)
Hi, Because of the way some loops are constructed it is not possible to calculate :EXC (exchange-correlation energy) or :AEXSL (exchange-only for hybrid multiplied by alpha (lapw0 -grr)) when the cell is charged. Some changes (not extensive) in the code would be necessary. In general it would be obviously better to have the possibility to run charged cell with hybrid. I will think about it. Concerning total energy versus N, in this article it is mentioned (if I'm not wrong) that for solids also semilocal functionals show piecewise linearity: http://dx.doi.org/10.1103/PhysRevLett.100.146401 F. Tran On Fri, 11 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, I would like to perform charged cell calculations using YS-PBE0 hybrid functional. The lapw0 stoped with the message in case.output0_grr file: "Charged cells AND E-tot decomposition not possible" Is there a way to have charged cell calculations? The idea might be not correct, but I would like to check self-interaction error i.e. plotting total energy as a function of charged cell for different portion of Hartree-Fock in order to get straight lines connecting N-1, N and N+1 cases (N is the number of valence electrons). Could you please comment on the idea? Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] running k-point parallel across nodes
Hello, To run k-point parallel across different nodes, is it enough to simply have w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh working among the nodes, but when I try to run another kpoint on another node, the shell cannot find the executables: $ x lapw1 -p starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 -> starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs [1] 4653272 [2] 3605022 ksh: lapw1c: not found. ksh: fixerror_lapw: not found. ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. ksh: lapw1c: not found. ksh: fixerror_lapw: not found. [2] - Done ( ( $remote $machine[$p] ... [1] + Done ( ( $remote $machine[$p] ... stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w test_case.scf1_1: A file or directory in the path name does not exist. Summary of lapw1para: stblade01 k=1 user=0 wallclock=6 stblade02 k=1 user=0 wallclock=0 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w .machines: 1:stblade01 1:stblade02 Sincerely, Oliver ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] running k-point parallel across nodes
You have to make sure that the executables path is known on the other nodes, It looks like you are using ksh (I am not very familiar with it) so you need to have appropriate lines in the initialization files ( .kshrc ??? as a guess) to set this up. The script .userconfig does this for bash/csh, not sure about ksh (never tried). On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini wrote: > Hello, > > To run k-point parallel across different nodes, is it enough to simply have > w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh > working among the nodes, but when I try to run another kpoint on another > node, the shell cannot find the executables: > > $ x lapw1 -p > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 > -> starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 > running LAPW1 in parallel mode (using .machines) > 2 number_of_parallel_jobs > [1] 4653272 > [2] 3605022 > ksh: lapw1c: not found. > ksh: fixerror_lapw: not found. > ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. > ksh: lapw1c: not found. > ksh: fixerror_lapw: not found. > [2] - Done ( ( $remote $machine[$p] ... > [1] + Done ( ( $remote $machine[$p] ... > stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w > stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w > test_case.scf1_1: A file or directory in the path name does not exist. >Summary of lapw1para: >stblade01 k=1 user=0 wallclock=6 >stblade02 k=1 user=0 wallclock=0 > 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w > > > .machines: > 1:stblade01 > 1:stblade02 > > Sincerely, > > Oliver > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] running k-point parallel across nodes
userconfig does not do anything for ksh, besides print a to-do list: !!! You are using neither csh, tcsh nor bashrc as your default !!! shell. You will have to configure your system by hand *) add WIEN2k-directory to your seach-path *) install aliases *) set environment variable EDITOR to your prefered editor *) set environment variable SCRATCH to your prefered scratch path, to use the working directory set SCRATCH to "./" *) set environment variable WIENROOT to your WIEN root directory *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases directory *) set the "stacksize" to unlimited *) set LD_LIBRARY_PATH (if necessary) *) if you will be using parallel execution using rsh: edit your ~/.rhosts file such that rlogin logs you on to the selected systems without asking for a password using ssh: generate keys (ssh_keygen) and distribute public key Eventually you may have to ask your system administrator In ksh, the startup script for log-in is .profile, where I had put these lines: PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:. export WIEN_MPIRUN='poe _EXEC_ -procs _NP_' export WIENROOT=/usr/bin/WIEN2k/13 export PATH export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir export SCRATCH=./ export EDITOR=vim if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then ENV=$HOME/.kshrc# set ENV if there is an rc file export ENV fi and in .kshrc (for all new shells, not just log-in) I also have the same variable settings, minus the if statement. But it seems that the non-interactive shell receives a different path: $ ssh stblade02 exec /usr/bin/ksh < echo_path.sh /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks wrote: > You have to make sure that the executables path is known on the other > nodes, It looks like you are using ksh (I am not very familiar with > it) so you need to have appropriate lines in the initialization files > ( .kshrc ??? as a guess) to set this up. The script .userconfig does > this for bash/csh, not sure about ksh (never tried). > > On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini > wrote: > > Hello, > > > > To run k-point parallel across different nodes, is it enough to simply > have > > w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh > > working among the nodes, but when I try to run another kpoint on another > > node, the shell cannot find the executables: > > > > $ x lapw1 -p > > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 > > -> starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 > > running LAPW1 in parallel mode (using .machines) > > 2 number_of_parallel_jobs > > [1] 4653272 > > [2] 3605022 > > ksh: lapw1c: not found. > > ksh: fixerror_lapw: not found. > > ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. > > ksh: lapw1c: not found. > > ksh: fixerror_lapw: not found. > > [2] - Done ( ( $remote $machine[$p] ... > > [1] + Done ( ( $remote $machine[$p] ... > > stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w > > stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w > > test_case.scf1_1: A file or directory in the path name does not exist. > >Summary of lapw1para: > >stblade01 k=1 user=0 wallclock=6 > >stblade02 k=1 user=0 wallclock=0 > > 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w > > > > > > .machines: > > 1:stblade01 > > 1:stblade02 > > > > Sincerely, > > > > Oliver > > > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] running k-point parallel across nodes
It may be that you need to add export PATH=$WIENROOT:$PATH You are going in the right direction, but since I don't have ksh I can only guess. Someone else may know (Europe perhaps asleep now). On Wed, Oct 16, 2013 at 3:15 PM, Oliver Albertini wrote: > userconfig does not do anything for ksh, besides print a to-do list: > > !!! You are using neither csh, tcsh nor bashrc as your default !!! > shell. You will have to configure your system by hand > > *) add WIEN2k-directory to your seach-path > *) install aliases > *) set environment variable EDITOR to your prefered editor > *) set environment variable SCRATCH to your prefered scratch > path, to use the working directory set SCRATCH to "./" > *) set environment variable WIENROOT to your WIEN root directory > *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases > directory > *) set the "stacksize" to unlimited > *) set LD_LIBRARY_PATH (if necessary) > *) if you will be using parallel execution using rsh: edit your > ~/.rhosts file such that rlogin logs you on to the > selected systems without asking for a password > using ssh: generate keys (ssh_keygen) and distribute public key > Eventually you may have to ask your system administrator > > In ksh, the startup script for log-in is .profile, where I had put these > lines: > > PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:. > export WIEN_MPIRUN='poe _EXEC_ -procs _NP_' > export WIENROOT=/usr/bin/WIEN2k/13 > export PATH > export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir > export SCRATCH=./ > export EDITOR=vim > if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then > ENV=$HOME/.kshrc# set ENV if there is an rc file > export ENV > fi > > and in .kshrc (for all new shells, not just log-in) I also have the same > variable settings, minus the if statement. > > But it seems that the non-interactive shell receives a different path: > > $ ssh stblade02 exec /usr/bin/ksh < echo_path.sh > /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin > > > > > On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks > wrote: >> >> You have to make sure that the executables path is known on the other >> nodes, It looks like you are using ksh (I am not very familiar with >> it) so you need to have appropriate lines in the initialization files >> ( .kshrc ??? as a guess) to set this up. The script .userconfig does >> this for bash/csh, not sure about ksh (never tried). >> >> On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini >> wrote: >> > Hello, >> > >> > To run k-point parallel across different nodes, is it enough to simply >> > have >> > w2k installed on all the nodes along with pw-less ssh? I have pw-less >> > ssh >> > working among the nodes, but when I try to run another kpoint on another >> > node, the shell cannot find the executables: >> > >> > $ x lapw1 -p >> > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 >> > -> starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 >> > running LAPW1 in parallel mode (using .machines) >> > 2 number_of_parallel_jobs >> > [1] 4653272 >> > [2] 3605022 >> > ksh: lapw1c: not found. >> > ksh: fixerror_lapw: not found. >> > ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. >> > ksh: lapw1c: not found. >> > ksh: fixerror_lapw: not found. >> > [2] - Done ( ( $remote $machine[$p] ... >> > [1] + Done ( ( $remote $machine[$p] ... >> > stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w >> > stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w >> > test_case.scf1_1: A file or directory in the path name does not exist. >> >Summary of lapw1para: >> >stblade01 k=1 user=0 wallclock=6 >> >stblade02 k=1 user=0 wallclock=0 >> > 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w >> > >> > >> > .machines: >> > 1:stblade01 >> > 1:stblade02 >> > >> > Sincerely, >> > >> > Oliver >> > >> > >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.t
Re: [Wien] running k-point parallel across nodes
I enabled the path through ssh. In /etc/ssh/sshd_config: added PermitUserEnvironment = yes and added the file ~/.ssh/environment with PATH=/usr/bin/WIEN2k/13 in it. Now the following error appears on the remote node, the local node runs fine: Error in LAPW1 'INILPW' - can't open definition file ^O��^@^@^@^@^@^@^@^A^O��`�^O���^M ^@^P^@| R^P 'LAPW1' - INILPW aborted unsuccessfully. On Wed, Oct 16, 2013 at 1:19 PM, Laurence Marks wrote: > It may be that you need to add > export PATH=$WIENROOT:$PATH > > You are going in the right direction, but since I don't have ksh I can > only guess. Someone else may know (Europe perhaps asleep now). > > On Wed, Oct 16, 2013 at 3:15 PM, Oliver Albertini > wrote: > > userconfig does not do anything for ksh, besides print a to-do list: > > > > !!! You are using neither csh, tcsh nor bashrc as your default !!! > > shell. You will have to configure your system by hand > > > > *) add WIEN2k-directory to your seach-path > > *) install aliases > > *) set environment variable EDITOR to your prefered editor > > *) set environment variable SCRATCH to your prefered scratch > > path, to use the working directory set SCRATCH to "./" > > *) set environment variable WIENROOT to your WIEN root directory > > *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases > > directory > > *) set the "stacksize" to unlimited > > *) set LD_LIBRARY_PATH (if necessary) > > *) if you will be using parallel execution using rsh: edit your > > ~/.rhosts file such that rlogin logs you on to the > > selected systems without asking for a password > > using ssh: generate keys (ssh_keygen) and distribute public key > > Eventually you may have to ask your system administrator > > > > In ksh, the startup script for log-in is .profile, where I had put these > > lines: > > > > > PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:. > > export WIEN_MPIRUN='poe _EXEC_ -procs _NP_' > > export WIENROOT=/usr/bin/WIEN2k/13 > > export PATH > > export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir > > export SCRATCH=./ > > export EDITOR=vim > > if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then > > ENV=$HOME/.kshrc# set ENV if there is an rc file > > export ENV > > fi > > > > and in .kshrc (for all new shells, not just log-in) I also have the same > > variable settings, minus the if statement. > > > > But it seems that the non-interactive shell receives a different path: > > > > $ ssh stblade02 exec /usr/bin/ksh < echo_path.sh > > > /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin > > > > > > > > > > On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks < > l-ma...@northwestern.edu> > > wrote: > >> > >> You have to make sure that the executables path is known on the other > >> nodes, It looks like you are using ksh (I am not very familiar with > >> it) so you need to have appropriate lines in the initialization files > >> ( .kshrc ??? as a guess) to set this up. The script .userconfig does > >> this for bash/csh, not sure about ksh (never tried). > >> > >> On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini > >> wrote: > >> > Hello, > >> > > >> > To run k-point parallel across different nodes, is it enough to simply > >> > have > >> > w2k installed on all the nodes along with pw-less ssh? I have pw-less > >> > ssh > >> > working among the nodes, but when I try to run another kpoint on > another > >> > node, the shell cannot find the executables: > >> > > >> > $ x lapw1 -p > >> > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 > >> > -> starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 > >> > running LAPW1 in parallel mode (using .machines) > >> > 2 number_of_parallel_jobs > >> > [1] 4653272 > >> > [2] 3605022 > >> > ksh: lapw1c: not found. > >> > ksh: fixerror_lapw: not found. > >> > ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. > >> > ksh: lapw1c: not found. > >> > ksh: fixerror_lapw: not found. > >> > [2] - Done ( ( $remote $machine[$p] ... > >> > [1] + Done ( ( $remote $machine[$p] ... > >> > stblade01(1) 0.000u 0.000s 0.1 0.00% 0+0k 0+0io 0pf+0w > >> > stblade02(1) 0.000u 0.000s 0 0.00% 0+0k 0+0io 0pf+0w > >> > test_case.scf1_1: A file or directory in the path name does not exist. > >> >Summary of lapw1para: > >> >stblade01 k=1 user=0 wallclock=6 > >> >stblade02 k=1 user=0 wallclock=0 > >> > 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w > >> > > >> > > >> > .machines: > >> > 1:stblade01 > >> > 1:stblade02 > >> > > >> > Sincerely, > >> > > >> > Oliver > >> > > >> > > >> > >> > >> > >> -- > >> Professor Laurence Marks > >> Department of Materials Science and Engineering > >> Northwestern University > >> www.numis.northwestern.edu 1-847-491-3996 > >> "Rese
Re: [Wien] running k-point parallel across nodes
This means that it cannot find the relevant lapw1_1.def, perhaps because it is working in the wrong directory (a guess). I suspect that you have something still wrong with the environment. One thing might be to switch to bash or tcsh to check. Otherwise it would involve some hacking of lapw1para to try and identify what is going wrong. If you can find someone who knows ksh well... Sorry, not so helpful. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Oct 16, 2013 6:07 PM, "Oliver Albertini" wrote: > I enabled the path through ssh. In /etc/ssh/sshd_config: > > added PermitUserEnvironment = yes > > and added the file ~/.ssh/environment with > PATH=/usr/bin/WIEN2k/13 in it. Now the following error appears on the > remote node, the local node runs fine: > > > Error in LAPW1 > 'INILPW' - can't open definition file > ^O��^@^@^@^@^@^@^@^A^O��`�^O���^M ^@^P^@| R^P > 'LAPW1' - INILPW aborted unsuccessfully. > > > > On Wed, Oct 16, 2013 at 1:19 PM, Laurence Marks > wrote: > >> It may be that you need to add >> export PATH=$WIENROOT:$PATH >> >> You are going in the right direction, but since I don't have ksh I can >> only guess. Someone else may know (Europe perhaps asleep now). >> >> On Wed, Oct 16, 2013 at 3:15 PM, Oliver Albertini >> wrote: >> > userconfig does not do anything for ksh, besides print a to-do list: >> > >> > !!! You are using neither csh, tcsh nor bashrc as your default !!! >> > shell. You will have to configure your system by hand >> > >> > *) add WIEN2k-directory to your seach-path >> > *) install aliases >> > *) set environment variable EDITOR to your prefered editor >> > *) set environment variable SCRATCH to your prefered scratch >> > path, to use the working directory set SCRATCH to "./" >> > *) set environment variable WIENROOT to your WIEN root directory >> > *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases >> > directory >> > *) set the "stacksize" to unlimited >> > *) set LD_LIBRARY_PATH (if necessary) >> > *) if you will be using parallel execution using rsh: edit your >> > ~/.rhosts file such that rlogin logs you on to the >> > selected systems without asking for a password >> > using ssh: generate keys (ssh_keygen) and distribute public key >> > Eventually you may have to ask your system administrator >> > >> > In ksh, the startup script for log-in is .profile, where I had put these >> > lines: >> > >> > >> PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:. >> > export WIEN_MPIRUN='poe _EXEC_ -procs _NP_' >> > export WIENROOT=/usr/bin/WIEN2k/13 >> > export PATH >> > export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir >> > export SCRATCH=./ >> > export EDITOR=vim >> > if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then >> > ENV=$HOME/.kshrc# set ENV if there is an rc file >> > export ENV >> > fi >> > >> > and in .kshrc (for all new shells, not just log-in) I also have the same >> > variable settings, minus the if statement. >> > >> > But it seems that the non-interactive shell receives a different path: >> > >> > $ ssh stblade02 exec /usr/bin/ksh < echo_path.sh >> > >> /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin >> > >> > >> > >> > >> > On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks < >> l-ma...@northwestern.edu> >> > wrote: >> >> >> >> You have to make sure that the executables path is known on the >> other >> >> nodes, It looks like you are using ksh (I am not very familiar with >> >> it) so you need to have appropriate lines in the initialization files >> >> ( .kshrc ??? as a guess) to set this up. The script .userconfig does >> >> this for bash/csh, not sure about ksh (never tried). >> >> >> >> On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini > > >> >> wrote: >> >> > Hello, >> >> > >> >> > To run k-point parallel across different nodes, is it enough to >> simply >> >> > have >> >> > w2k installed on all the nodes along with pw-less ssh? I have pw-less >> >> > ssh >> >> > working among the nodes, but when I try to run another kpoint on >> another >> >> > node, the shell cannot find the executables: >> >> > >> >> > $ x lapw1 -p >> >> > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013 >> >> > -> starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013 >> >> > running LAPW1 in parallel mode (using .machines) >> >> > 2 number_of_parallel_jobs >> >> > [1] 4653272 >> >> > [2] 3605022 >> >> > ksh: lapw1c: not found. >> >> > ksh: fixerror_lapw: not found. >> >> > ksh: /home/oliver/data/wiendir/benchmark/test_case: not found. >> >> > ksh: lapw1c: not found. >> >> > ksh
Re: [Wien] running k-point parallel across nodes
Error in LAPW1 'INILPW' - can't open definition file ^O��^@^@^@^@^@^@^@^A^O��`�^O���^M ^@^P^@| R^P 'LAPW1' - INILPW aborted unsuccessfully. FYI, the garbage out is likely due to a small bug in SRC_lapw1/inilpw.f of Wien2k 13, where "FNAME" likely should be changed to "DEFFN" in line 621. If you make the change and recompile. I expect the error message will change to something like: 'INILPW' - can't open definition file lapw1.def ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
