[Wien] Fwd: RKmax related errors in parallel OPTIC program
wanxiang feng
fengwanxiang at gmail.com
Thu Dec 22 20:08:11 CET 2011
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 0000000000423937 planew_ 164 planew_tmp.f
opticc 000000000043247F mom_mat_ 588 sph-UP_tmp.f
opticc 000000000041D660 MAIN__ 447 opmain.f
opticc 00000000004035EC Unknown Unknown Unknown
libc.so.6 000000366FC1D994 Unknown Unknown Unknown
opticc 00000000004034F9 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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