[Wien] nlvdw crash with wirn2k_18.2

[Dr. K. C. Bhamu]

Dear Dr. Tran,

This is for nlvdw (optB88_vdw) with Wien2k_18.2.

I encountered the similar error that some one has already reported [1].
error messages [2].

I see lnsmax is already update to 5 in latest Wien2k version. I also tried
to increase it upto 6 but it does not solve the problem.

I am having mkl version 2013 with fftw3.

cell optimization with
min_lapw -j "run_lapw -ec 0.00001 -cc 0.0001 -p -fc 1 -i 100 -nlvdw"
-----------------------case.in0---------------------
TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
NR2V IFFT (R2V)
90 90 90 2.00 1 min IFFT-parameters, enhancement factor,
iprint


[1].
https://www.mail-archive.com/***@zeus.theochem.tuwien.ac.at/msg17712.html
[2].
a.
running nlvdw in single mode
** nlvdw crashed!
24.875u 0.054s 0:26.00 95.8% 0+0k 0+72io 192pf+0w
error: command /home/kcbhamu/Wien2k_18/nlvdwpara nlvdw.def failed

stop error

b.
cat *error
** Error in Parallel nlvdw
** nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018
** check ERROR FILES!

c.
DSTART ENDS
DSTART ENDS
DSTART ENDS
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

Please let me know what addition information I can provide.

Kind regards

Bhamu

[Dr. K. C. Bhamu]

Post by Dr. K. C. Bhamu
Dear Dr. Tran,
This is for nlvdw (optB88_vdw) with Wien2k_18.2.
I encountered the similar error that some one has already reported [1].
error messages [2].
I see lnsmax is already update to 5 in latest Wien2k version. I also tried
to increase it upto 6 but it does not solve the problem.
I am having mkl version 2013 with fftw3.
cell optimization with
min_lapw -j "run_lapw -ec 0.00001 -cc 0.0001 -p -fc 1 -i 100 -nlvdw"
-----------------------case.in0---------------------
TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
NR2V IFFT (R2V)
90 90 90 2.00 1 min IFFT-parameters, enhancement factor,
iprint
[1].
[2].
a.
running nlvdw in single mode
** nlvdw crashed!
24.875u 0.054s 0:26.00 95.8% 0+0k 0+72io 192pf+0w
error: command /home/kcbhamu/Wien2k_18/nlvdwpara nlvdw.def failed

stop error

b.
cat *error
** Error in Parallel nlvdw
** nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018
** check ERROR FILES!
c.
DSTART ENDS
DSTART ENDS
DSTART ENDS
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
Please let me know what addition information I can provide.
Kind regards
Bhamu

[Dr. K. C. Bhamu]

Hii Tran,

Sorry for the late reply.

Yes, I see the problem is in parallel calculation only.

.machine file for nlvdw is empty while other machine files looks okay.

Kind
Bhamu

I don't know what could be the problem. Does it occur only in parallel
or only with min_lapw?

Date: Thu, 27 Sep 2018 22:56:41
Reply-To: A Mailing list for WIEN2k users <
Subject: [Wien] nlvdw crash with wirn2k_18.2
Dear Dr. Tran,
This is for nlvdw (optB88_vdw) with Wien2k_18.2.
I encountered the similar error that some one has already reported [1].
error messages [2].
I see lnsmax is already update to 5 in latest Wien2k version. I also

tried to increase it upto 6 but it does not solve the problem.

I am having mkl version 2013 with fftw3.
cell optimization with
min_lapw -j "run_lapw -ec 0.00001 -cc 0.0001 -p -fc 1 -i 100 -nlvdw"
-----------------------case.in0---------------------
TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA

(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)

NR2V IFFT (R2V)
90 90 90 2.00 1 min IFFT-parameters, enhancement factor,

iprint

[1].
[2].
a.
running nlvdw in single mode
** nlvdw crashed!
24.875u 0.054s 0:26.00 95.8% 0+0k 0+72io 192pf+0w
error: command /home/kcbhamu/Wien2k_18/nlvdwpara nlvdw.def failed

stop error

b.
cat *error
** Error in Parallel nlvdw
** nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018
** check ERROR FILES!
c.
DSTART ENDS
DSTART ENDS
DSTART ENDS
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
Please let me know what addition information I can provide.
Kind regards
Bhamu
_______________________________________________

Wien mailing list
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Gavin Abo]

In your post below, however, it says the nlvdw portion of the
calculation is running serial not parallel (i.e., running nlvdw in
single mode).

The .machinenlvdw being empty is most likely because the nlvdw line
explained in the WIEN2k 18.2 usersguide is missing in your .machines file.

Similar to how you have lapw0 running mpi in your job script, do you
have nlvdw setup in a similar way.  For example, perhaps something like:

# example for an MPI parallel nlvdw
echo -n 'nlvdw:' >> .machines
i=1
while [ $i -lt $aa ]
 do
        p=`cat $PBS_NODEFILE |head -$i | tail -1`
        echo -n $p':1  ' >>.machines
        ((i++))
 done

Post by Dr. K. C. Bhamu
Hii Tran,
Sorry for the late reply.
Yes, I see the problem is in parallel calculation only.
.machine file for nlvdw is empty while other machine files looks okay.
Kind
Bhamu
I don't know what could be the problem. Does it occur only in parallel
or only with min_lapw?

Date: Thu, 27 Sep 2018 22:56:41
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: [Wien] nlvdw crash with wirn2k_18.2
Dear Dr. Tran,
This is for nlvdw (optB88_vdw)  with Wien2k_18.2.
I encountered the similar error that some one has already

reported [1].

error messages [2].
I see lnsmax is already update to 5 in latest Wien2k version. I

also tried to increase it upto 6 but it does not solve the problem.

I am having mkl version 2013 with fftw3.
cell optimization with
min_lapw -j "run_lapw -ec 0.00001  -cc 0.0001 -p -fc 1 -i 100 -nlvdw"
-----------------------case.in0---------------------
TOT  EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA

(XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)

NR2V      IFFT      (R2V)
   90   90   90    2.00  1    min IFFT-parameters, enhancement

factor, iprint

[1].
[2].
a.
running nlvdw in single mode
**  nlvdw crashed!
24.875u 0.054s 0:26.00 95.8%    0+0k 0+72io 192pf+0w
error: command   /home/kcbhamu/Wien2k_18/nlvdwpara nlvdw.def   failed

   stop error

b.
cat *error
**  Error in Parallel nlvdw
**  nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018
**  check ERROR FILES!
c.
DSTART ENDS
DSTART ENDS
DSTART ENDS
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
Please let me know what addition information I can provide.
Kind regards
Bhamu