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An error : "Num. of grids overlapping with atom" after mpirun openmx3.9 Date: 2021/04/17 18:53 Name: Adam Dear Naoya Yamaguchi, Hi, I am getting an error while trying to mpirun the OpenMX3.9, here is the imfromation in the error file: ---- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ---- ---- mpirun noticed that process rank 1 with PID 0 on node cu02 exited on signal 9 (Killed). ---- My atom system include 108 atoms totally.The "*.std" file stop calculation with this imfromation: ... Num. of grids overlapping with atom 1 = 77300 Num. of grids overlapping with atom 2 = 77298 Num. of grids overlapping with atom 3 = 77277 Num. of grids overlapping with atom 4 = 77274 ... There is Partial imformation in my file "*.dat": ... Species.Number 2 <Definition.of.Atomic.Species S S7.0-s2p2d1f1 S_PBE19 W W7.0-s3p2d2f1 W_PBE19 Definition.of.Atomic.Species> Atoms.Number 108 Atoms.SpeciesAndCoodinates.Unit FRAC <Atoms.SpeciesAndCoordinates 1 W 0.0555560 0.1111110 0.0000000 6.0 6.0 2 W 0.0555560 0.2777780 0.0598750 6.0 6.0 3 W 0.0555560 0.4444440 0.4359250 6.0 6.0 4 W 0.0555560 0.6111110 0.4359250 6.0 6.0 5 W 0.0555560 0.7777780 0.0598750 6.0 6.0 6 W 0.0555560 0.9444440 0.0000000 6.0 6.0 ... 105 S 0.9444440 0.3888890 0.8712160 3.0 3.0 106 S 0.9444440 0.5555560 0.8712160 3.0 3.0 107 S 0.9444440 0.7222220 0.2472660 3.0 3.0 108 S 0.9444440 0.8888890 0.3071410 3.0 3.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 19.2000010 0.0000000 0.0000000 -9.6000006 16.6276989 0.0000000 0.0000000 0.0000000 6.4708000 Atoms.UnitVectors> scf.XcType GGA-PBE scf.SpinPolarization off scf.ElectronicTemperature 300.0 scf.energycutoff 120 scf.maxIter 300 scf.EigenvalueSolver band scf.Kgrid 2 2 4 scf.Mixing.Type rmm-diisk scf.Init.Mixing.Weight 0.1 scf.Min.Mixing.Weight 0.01 scf.Max.Mixing.Weight 0.30 scf.Mixing.History 25 scf.Mixing.StartPulay 15 scf.criterion 1.0e-7 MD.Type optc4 MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 5 # default=5 MD.Opt.EveryDIIS 1000 # default=200 MD.maxIter 10000 # default=1 MD.TimeStep 1.0 MD.Opt.criterion 1.0e-4 # default=0.0003 (Hartree/Bohr) ... Could you give me some guidance? Regards, Adam

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Re: An error : "Num. of grids overlapping with atom" after mpirun openmx3.9 ( No.1 ) Date: 2021/04/17 20:54 Name: Naoya Yamaguchi Dear Adam, Although the information is too little to find the cause, The calculation was terminated with SIGKILL (signal 9), and it may mean that there is lack of RAM. You may decrease the number of MPI processes or accuracy of PAOs to reduce the memory usage. Regards, Naoya Yamaguchi

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