Either: 1) You are running on a remote node and the shared file has not been exported (nfs) mounted 2) Your implimentation of mpirun is not exporting the location of the fftw file, e.g. LIBRARY_PATH is not being exported.
This is not a WIen2k problem, it is an OS problem. I suggest that you work through the documentation on how to run YOUR mpi, and use (at a terminal) "x lapw0 -p" until it works. On Tue, Jul 23, 2019 at 2:24 PM Ricardo Moreira < ricardopachecomore...@gmail.com> wrote: > Yes, the calculation was initialized with spin-polarization, x lapw0 > generates case.vspup and case.vspdn and runsp_lapw runs without issue until > convergence is reached. Regarding the message that is shown, it is as > follows: > > starting parallel lapw0 at Tue Jul 23 14:06:25 WEST 2019 > -------- .machine0 : 2 processors > [1] 18397 > /homes/fc-up201202493/WIEN2k_19.1/lapw0_mpi: error while loading shared > libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file > or directory > -------------------------------------------------------------------------- > Primary job terminated normally, but 1 process returned > a non-zero exit code. Per user-direction, the job has been aborted. > -------------------------------------------------------------------------- > /homes/fc-up201202493/WIEN2k_19.1/lapw0_mpi: error while loading shared > libraries: libfftw3_mpi.so.3: cannot open shared object file: No such file > or directory > [1] Exit 127 mpirun -np 2 -machinefile .machine0 > /homes/fc-up201202493/WIEN2k_19.1/lapw0_mpi lapw0.def >> .time00 > 0.059u 0.133s 0:03.36 5.3% 0+0k 1312+240io 6pf+0w > > I looiked at the lib folder for fftw and the file is definitely there so > I'm not sure what the cause for this would be. > > As for Professor Blaha's questions, I shall attempt to answer in order: > 1) Yes it does work > 2)The .machines file is: > # > 1:ava18:1 > 1:ava18:1 > lapw0:ava18:2 > granularity:1 > extrafine:1 > 3) ls -als *output00* returns that there is no such file or directory but > there is a file called TiC.output0 so I'll assume this is the file of > interest here. The output os ls -als TiC.output0 is "68 -rw-r--r-- 1 > fc-up201202493 cfp 65791 Jul 22 19:59 TiC.output0." > 4) The end of TiC.output0 has the following: > > =====>>> CPU-TIME SUMMARY > TOTAL CPU/WALL-TIME USED : 2.8 100. PERCENT 2.8 > 100. PERCENT > TIME MULTIPOLMOMENTS: 0.0 1. PERCENT 0.0 > 1. PERCENT > TIME COULOMB POT INT: 0.0 0. PERCENT > 0.0 0. PERCENT > TIME COULOMB POT RMT: 0.0 0. PERCENT 0.0 > 0. PERCENT > TIME COULOMB POT SPH: 0.0 1. PERCENT 0.0 > 1. PERCENT > TIME XCPOT SPHERES : 1.8 64. PERCENT 1.8 > 63. PERCENT > TIME XCPOT INTERST : 0.8 29. PERCENT > 0.8 29. PERCENT > TIME TOTAL ENERGY : 0.1 2. PERCENT > 0.1 2. PERCENT > TIME REAN0, REAN3 : 0.1 0. PERCENT > 0.1 0. PERCENT > TIME REANALYSE : 0.0 2. PERCENT > 0.1 2. PERCENT > > (the spacings are a bit off compared to what shows up on the actual file). > > Lastly regarding fftw-mpi. I had to update the GNU compilers I was > previously using for version 18.2 as they were deemed to be too old a > version by ./siteconfig_lapw. As such I compiled a new version of OpenMPI > with the newer version of the compilers. I wasn't sure if I had done the > same for fftw so I went and recompiled fftw and then recompiled Wien2k > version 19.1 afterwards but the error persists so this does not seem to be > the cause of the it. > > >> On Mon, 22 Jul 2019 at 19:54, Peter Blaha <pbl...@theochem.tuwien.ac.at> >> wrote: >> >>> Please: >>> 1) does x lapw0 work ??? >>> 2) list your .machines file. In particular: for TiC use only 2 cores >>> (because of 2 atoms) >>> 3) ls -als *output00* >>> 4) what is at the end of *.output0000 ??? Please check for any errors. >>> >>> Is your fftw-mpi compiled with the same compiler as wien2k ?? >>> >>> >>> Am 22.07.2019 um 20:45 schrieb Ricardo Moreira: >>> > I had it at 4 as per the default value suggested during configuration >>> > but I changed it to 1 now. In spite of that, "x lapw0 -p" still did >>> not >>> > generate case.vspup or case.vspdn. >>> > >>> > On Mon, 22 Jul 2019 at 19:01, <t...@theochem.tuwien.ac.at >>> > <mailto:t...@theochem.tuwien.ac.at>> wrote: >>> > >>> > Do you have the variable OMP_NUM_THREADS set in your .bashrc or >>> .cshrc >>> > file? If yes and the value is greater than 1, then set it to 1 and >>> > execute agian "x lapw0 -p". >>> > >>> > On Monday 2019-07-22 18:39, Ricardo Moreira wrote: >>> > >>> > >Date: Mon, 22 Jul 2019 18:39:45 >>> > >From: Ricardo Moreira <ricardopachecomore...@gmail.com >>> > <mailto:ricardopachecomore...@gmail.com>> >>> > >Reply-To: A Mailing list for WIEN2k users >>> > <wien@zeus.theochem.tuwien.ac.at >>> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > >To: A Mailing list for WIEN2k users >>> > <wien@zeus.theochem.tuwien.ac.at >>> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > >Subject: Re: [Wien] Parallel run problems with version 19.1 >>> > > >>> > >That is indeed the case, neither case.vspup or case.vspdn were >>> > generated after running "x lapw0 -p". >>> > > >>> > >On Mon, 22 Jul 2019 at 17:09, <t...@theochem.tuwien.ac.at >>> > <mailto:t...@theochem.tuwien.ac.at>> wrote: >>> > > It seems that lapw0 does not generate case.vspup and >>> > > case.vspdn (and case.vsp for non-spin-polarized >>> calculation). >>> > > Can you confirm that by executing "x lapw0 -p" on the >>> command >>> > > line? >>> > > >>> > > On Monday 2019-07-22 17:45, Ricardo Moreira wrote: >>> > > >>> > > >Date: Mon, 22 Jul 2019 17:45:51 >>> > > >From: Ricardo Moreira <ricardopachecomore...@gmail.com >>> > <mailto:ricardopachecomore...@gmail.com>> >>> > > >Reply-To: A Mailing list for WIEN2k users >>> > <wien@zeus.theochem.tuwien.ac.at >>> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > > >To: A Mailing list for WIEN2k users >>> > <wien@zeus.theochem.tuwien.ac.at >>> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > > >Subject: Re: [Wien] Parallel run problems with version >>> 19.1 >>> > > > >>> > > >The command "ls *vsp*" returns only the files >>> > "TiC.vspdn_st" and >>> > > >"TiC.vsp_st", so it would appear that the file is not >>> > created at all when >>> > > >using the -p switch to runsp_lapw. >>> > > > >>> > > >On Mon, 22 Jul 2019 at 16:29, <t...@theochem.tuwien.ac.at >>> > <mailto:t...@theochem.tuwien.ac.at>> wrote: >>> > > > Is the file TiC.vspup emtpy? >>> > > > >>> > > > On Monday 2019-07-22 17:24, Ricardo Moreira wrote: >>> > > > >>> > > > >Date: Mon, 22 Jul 2019 17:24:42 >>> > > > >From: Ricardo Moreira >>> > <ricardopachecomore...@gmail.com >>> > <mailto:ricardopachecomore...@gmail.com>> >>> > > > >Reply-To: A Mailing list for WIEN2k users >>> > > > <wien@zeus.theochem.tuwien.ac.at >>> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > > > >To: A Mailing list for WIEN2k users >>> > > > <wien@zeus.theochem.tuwien.ac.at >>> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >>> > > > >Subject: Re: [Wien] Parallel run problems with >>> > version 19.1 >>> > > > > >>> > > > >Hi and thanks for the reply, >>> > > > >Regarding serial calculations, yes in both non >>> > spin-polarized >>> > > > and spin-polarized everything runs properly in the >>> > cases you >>> > > > described. As >>> > > > >for parallel, it fails in both cases, with the >>> error I >>> > > > indicated in my previous email. >>> > > > > >>> > > > >Best Regards, >>> > > > >Ricardo Moreira >>> >>> _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hEMBhio6EH0crCV5UH4PN2UqzBDTYSHFCI8wLmDQ32M&s=4mLRc61qqy0iwNKNtsuAFWhydjNwkr08vIKcdCi_5pg&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hEMBhio6EH0crCV5UH4PN2UqzBDTYSHFCI8wLmDQ32M&s=QJIQ7wk6saD5fS8JhkYTExa6i2LXIyySFcfDbJ_fNVg&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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