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