[Wien] Fwd: RKmax related errors in parallel OPTIC program

[Peter Blaha]

Hard to say.
I do not see any connection between the error and a parallel/non-parallel
calculation, except maybe that your computers are overloaded and run out of 
memory
or some other limits due to the many parallel jobs.

Am 22.12.2011 20:08, schrieb wanxiang feng:
> Dear Prof. Blaha
>
> There are some RKmax related errors in parallel OPTIC
> program(WIEN2k_11.1). My system is monolayer MoS2 with slab model, I
> just want to calculate the momentum operator elements by using OPTIC
> program. If I do serial calculation and set RKmax = 7 or 9 in
> case.in1c,  all will be OK. If I do parallel calculation, RKmax = 7 is
> OK, but RKmax=9 gives me an error.
>
> After obtained the converged ground state(k-mesh is 16x16x1), my
> calculation flow is:
>
> 1) serial calculation
>
> x lapw0
> x lapw1 -c -up
> x lapw1 -c -dn
> x lapwso -c -up
> x optic -c -so -up
>
> RKmax = 7 or 9 are all OK!
>
> 2) parallel calculation (k-point parallel)
>
> x lapw0
> x lapw1 -c -up -p
> x lapw1 -c -dn -p
> x lapwso -c -up -p
> x optic -c -so -up -p
>
> RKmax = 7 is OK, but RKmax = 9 is ERROR!
>
> The error information:
> ---
> running OPTIC in parallel mode
> [1] 24639
> [2] 24833
> [3] 25027
> [4] 25221
> [5] 25415
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLineSource
> opticc 00423937  planew_   164  
> planew_tmp.f
> opticc 0043247F  mom_mat_  588  
> sph-UP_tmp.f
> opticc 0041D660  MAIN__447  opmain.f
> opticc 004035EC  Unknown   Unknown  Unknown
> libc.so.6  00366FC1D994  Unknown   Unknown  Unknown
> opticc 004034F9  Unknown   Unknown  Unknown
> ---
>
> I attached structure file and all input files, could you kindly help
> me to test it and find out the exact reason?
>
> Thanks in advance!
>
> Feng
>
>
>
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-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] Fwd: RKmax related errors in parallel OPTIC program

[wanxiang feng]

Dear Prof. Blaha

There are some RKmax related errors in parallel OPTIC
program(WIEN2k_11.1). My system is monolayer MoS2 with slab model, I
just want to calculate the momentum operator elements by using OPTIC
program. If I do serial calculation and set RKmax = 7 or 9 in
case.in1c, ?all will be OK. If I do parallel calculation, RKmax = 7 is
OK, but RKmax=9 gives me an error.

After obtained the converged ground state(k-mesh is 16x16x1), my
calculation flow is:

1) serial calculation

x lapw0
x lapw1 -c -up
x lapw1 -c -dn
x lapwso -c -up
x optic -c -so -up

RKmax = 7 or 9 are all OK!

2) parallel calculation (k-point parallel)

x lapw0
x lapw1 -c -up -p
x lapw1 -c -dn -p
x lapwso -c -up -p
x optic -c -so -up -p

RKmax = 7 is OK, but RKmax = 9 is ERROR!

The error information:
---
running OPTIC in parallel mode
[1] 24639
[2] 24833
[3] 25027
[4] 25221
[5] 25415
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source
opticc ? ? ? ? ? ? 00423937 ?planew_ ? ? ? ? ? ? ? ? ? 164 ?planew_tmp.f
opticc ? ? ? ? ? ? 0043247F ?mom_mat_ ? ? ? ? ? ? ? ? ?588 ?sph-UP_tmp.f
opticc ? ? ? ? ? ? 0041D660 ?MAIN__ ? ? ? ? ? ? ? ? ? ?447 ?opmain.f
opticc ? ? ? ? ? ? 004035EC ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
libc.so.6 ? ? ? ? ?00366FC1D994 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
opticc ? ? ? ? ? ? 004034F9 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
---

I attached structure file and all input files, could you kindly help
me to test it and find out the exact reason?

Thanks in advance!

Feng
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