[Wien] lapwso_mpi error

Sun Nov 13 15:30:45 CET 2016

Hi Gavin,

   In my .bashrc scratch is defined as  $SCRATCH = ./ so if I use the command

echo $SCRATCH, it always returns ./

For large jobs, I use local temporary directory that is associated with each node

in our system and is given by $SNIC_TMP.  This temporary directory is created

on fly, so I set $SCRATCH = $SNIC_TMP in my job submission script. As I said

this set up works fine if I do MPI calculations without spin-orbit and I get converged

results. But if I submit the job after initializing with spin-orbit, it crashes at lapwso.

SO I think problem is probably not due to the set up with scratch directory, it is

something to do with MPI version of LAPWSO.

Thanks for your comment.

Fhokrul

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Sunday, November 13, 2016 12:57 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwso_mpi error

If you use the terminal command: echo $SCRATCH

Does it return:

./

Looks like there might still be a problem with how SCRATCH is defined or how "./" is resolved by your system.

In the error message, you can see:

/lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/3Mn/./3Mn.vectordn_1

The "./" may be the cause of the problem, because I would expect the path to be:

/lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/3Mn/3Mn.vectordn_1

On 11/12/2016 5:33 PM, Md. Fhokrul Islam wrote:

Hi Prof. Blaha,

   I wasn't aware of the bug but I will check the updates. I have repeated calculation

with 16 cores (square processor grid) as you suggested but I still got the same error.

As before, job crashes at lapwso. I don't see any missing file as you can see from the

list of vector files.

-rw-r--r--. 1 eishfh kalmar 12427583862 Nov 12 10:04 3Mn.vectordn_1

-rw-r--r--. 1 eishfh kalmar       77760 Nov 12 10:26 3Mn.vectorsodn_1

-rw-r--r--. 1 eishfh kalmar       77760 Nov 12 10:26 3Mn.vectorsoup_1

-rw-r--r--. 1 eishfh kalmar 12428559726 Nov 12 04:17 3Mn.vectorup_1

Here are the dayfile and output error files. These are the only error messages I got.

case.dayfile:

    cycle 1     (Sat Nov 12 01:21:39 CET 2016)  (100/99 to go)

>   lapw0 -p    (01:21:39) starting parallel lapw0 at Sat Nov 12 01:21:39 CET 2016

-------- .machine0 : 16 processors

14031.329u 15.362s 14:40.87 1594.6%     0+0k 90152+1974560io 175pf+0w

>   lapw1  -up -p   -c  (01:36:20) starting parallel lapw1 at Sat Nov 12 01:36:20 CET 2016

->  starting parallel LAPW1 jobs at Sat Nov 12 01:36:20 CET 2016

running LAPW1 in parallel mode (using .machines)

1 number_of_parallel_jobs

     au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188(1) 121331.481u 33186.223s 2:41:04.62 1598.7%       0+0k 0+29485672io 118pf+0w

   Summary of lapw1para:

   au188         k=0     user=0  wallclock=0

121367.583u 33215.702s 2:41:06.83 1599.1%       0+0k 288+29487024io 121pf+0w

>   lapw1  -dn -p   -c  (04:17:27) starting parallel lapw1 at Sat Nov 12 04:17:27 CET 2016

->  starting parallel LAPW1 jobs at Sat Nov 12 04:17:27 CET 2016

running LAPW1 in parallel mode (using .machines.help)

1 number_of_parallel_jobs

     au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188(1) 233187.228u 100041.449s 5:47:30.00 1598.2%      0+0k 5832+35169304io 116pf+0w

   Summary of lapw1para:

   au188         k=0     user=0  wallclock=0

233263.580u 100102.639s 5:47:31.69 1598.7%      0+0k 6296+35170640io 118pf+0w

>   lapwso -up  -p -c   (10:04:59) running LAPWSO in parallel mode

**  LAPWSO crashed!

1233.319u 23.612s 21:29.72 97.4%        0+0k 13064+7712io 17pf+0w

error: command   /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c lapwso.def   failed

>   stop error

-----------------------

lapwso.error file:

**  Error in Parallel LAPWSO

**  Error in Parallel LAPWSO

-----------------------

output error file:

 LAPW0 END

 LAPW1 END

 LAPW1 END

forrtl: severe (39): error during read, unit 9, file /lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/3Mn/./3Mn.vectordn_1

Image              PC                Routine            Line        Source

lapwso_mpi         00000000004634E3  Unknown               Unknown  Unknown

lapwso_mpi         000000000047F3C4  Unknown               Unknown  Unknown

lapwso_mpi         000000000042BA1F  kptin_                     56  kptin.F

lapwso_mpi         0000000000431566  MAIN__                    523  lapwso.F

lapwso_mpi         000000000040B3EE  Unknown               Unknown  Unknown

libc.so.6          00002BA34EDECB15  Unknown               Unknown  Unknown

lapwso_mpi         000000000040B2E9  Unknown               Unknown  Unknown

-----------------------

Thanks,
Fhokrul
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