Are you sure that libfftw3_mpi.so.3 is really there?
Where it should be is indicated in the Makefile of SRC_lapw0
(the path is FFTWROOT combined with FFTW_LIB).
On Tuesday 2019-07-23 15:24, Ricardo Moreira wrote:
Date: Tue, 23 Jul 2019 15:24:25
From: Ricardo Moreira <ricardopachecomore...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Parallel run problems with version 19.1
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
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
