[Wien] Fwd: RKmax related errors in parallel OPTIC program
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 ___ 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 -
[Wien] Fwd: RKmax related errors in parallel OPTIC program
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 -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.struct Type: application/octet-stream Size: 1891 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.in0 Type: application/octet-stream Size: 152 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0001.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.in1c Type: application/octet-stream Size: 555 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0002.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.inso Type: application/octet-stream Size: 265 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0003.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.inop Type: application/octet-stream Size: 427 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0004.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.klist Type: application/octet-stream Size: 2900 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0005.dll
