Top Page > Browsing

openmx testrun results Date: 2012/03/27 18:40 Name: marius Dear all, I have a question concerning the openmx test results. I compilied openmx with openmpi 1.45, ifort Version 12.0.5.220 Build 20110719 and used the intel MKL/FFTW libraries. With "-O2" optimization. When running openmx -runtest I get the following results : 1 input_example/Benzene.dat Elapsed time(s)= 15.02 diff Utot= 0.000000005260 diff Force= 0.000000000006 2 input_example/C60.dat Elapsed time(s)= 47.05 diff Utot= 0.000000060211 diff Force= 0.000000002302 3 input_example/CO.dat Elapsed time(s)= 45.02 diff Utot= 0.000000005355 diff Force= 0.000000013482 4 input_example/Cr2.dat Elapsed time(s)= 31.31 diff Utot= 0.000000006282 diff Force= 0.000000000004 5 input_example/Crys-MnO.dat Elapsed time(s)= 63.88 diff Utot= 0.000000003682 diff Force= 0.000000000007 6 input_example/GaAs.dat Elapsed time(s)= 139.71 diff Utot= 0.000000006089 diff Force= 0.074246673815 7 input_example/Glycine.dat Elapsed time(s)= 20.39 diff Utot= 0.000000024529 diff Force= 0.000000000091 8 input_example/Graphite4.dat Elapsed time(s)= 16.30 diff Utot= 0.000000032405 diff Force= 0.000000000130 9 input_example/H2O-EF.dat Elapsed time(s)= 19.67 diff Utot= 0.000000013254 diff Force= 0.000000000341 10 input_example/H2O.dat Elapsed time(s)= 14.02 diff Utot= 0.000000013228 diff Force= 0.000000003055 11 input_example/HMn.dat Elapsed time(s)= 85.77 diff Utot= 0.000000000457 diff Force= 0.000000000112 12 input_example/Methane.dat Elapsed time(s)= 12.62 diff Utot= 0.000000006360 diff Force= 0.000000001508 13 input_example/Mol_MnO.dat Elapsed time(s)= 41.97 diff Utot= 0.000000002437 diff Force= 0.000000000367 14 input_example/Ndia2.dat Elapsed time(s)= 19.69 diff Utot= 0.000000017584 diff Force= 0.000000000002 Total elapsed time (s) 572.42 This looks all nice exceptthe Force for "6 input_example/GaAs.dat" which deviates rather much. I also tried gcc compiler with all optimization disabled and running in serial and got basically the same results. So I wonder is this something to worry ? Best, Marius

Page: [1]

Re: openmx testrun results ( No.1 ) Date: 2012/03/27 21:02 Name: T.Ozaki Hi, Did you apply the patch? The same problem was already discussed in the OpenMX Forum. Please check other threads. Regards, TO Re: openmx testrun results ( No.2 ) Date: 2012/03/28 07:50 Name: marius First thanks for the quick reply. I did apply the patch, without the patch basically all tests fail. What is puzzeling me here is that it even does not work without any optimization. Re: openmx testrun results ( No.3 ) Date: 2012/03/28 10:15 Name: T. Ozaki Hi, When you applied the patch, did you copy GaAs.out to the directory 'work/input_example' as explained at http://www.openmx-square.org/bugfixed/11Nov14/README.txt ? Regards, TO Re: openmx testrun results ( No.4 ) Date: 2012/03/29 02:49 Name: marius No of course I did not. My bad ! Now everything works fine. Thanks a lot ! openmx testrun results ( No.5 ) Date: 2012/07/02 15:37 Name: Somesh Bhattacharya  <somesh.kb@gmail.com> Dear Dr. Ozaki, I have compiled OpenMX in Linux x86 64 with mpicc. The compiler options : CC = /usr/local/openmpi/bin/mpicc -O3 -I/home/somesh/FFTW-NEW/include #/fftw3.h LIB = -L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_lapack -lmkl_blacs_ilp64 -lmkl_em64t \ -lguide -liomp5 -lmkl_intel_thread -lmkl_core -L/home/somesh/FFTW-NEW/lib -lfftw3 #-lg2c -static I am trying to use qsub for running the example. I have created dir for Methane and have modified the input file for Methane. The input file is : # # File Name # System.CurrrentDirectory ./ # default=./ System.Name met level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) DATA.PATH /home/somesh/OpenMX/openmx3.6/DFT_DATA11 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species H H5.0-s1 H_PBE11 C C5.0-s1p1 C_PBE11 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 5 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 C 0.000000 0.000000 0.000000 2.0 2.0 2 H -0.889981 -0.629312 0.000000 0.5 0.5 3 H 0.000000 0.629312 -0.889981 0.5 0.5 4 H 0.000000 0.629312 0.889981 0.5 0.5 5 H 0.889981 -0.629312 0.000000 0.5 0.5 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 120.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band scf.Kgrid 1 1 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx # # MD or Geometry Optimization # MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH # Constraint_Opt|DIIS MD.maxIter 1 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) the script for submission is : #!/bin/csh #$ -cwd #$ -pe fillup 2 mpirun -np $NSLOTS /home/somesh/OpenMX/openmx3.6/source/openmx Methane.dat > met.std However, I am getting the following error : [msrg-pc502:21477] *** Process received signal *** [msrg-pc502:21477] Signal: Segmentation fault (11) [msrg-pc502:21477] Signal code: Address not mapped (1) [msrg-pc502:21477] Failing at address: (nil) [msrg-pc502:21477] [ 0] /lib64/libpthread.so.0 [0x38fa00eb70] [msrg-pc502:21477] *** End of error message *** [msrg-pc502:21478] *** Process received signal *** [msrg-pc502:21478] Signal: Segmentation fault (11) [msrg-pc502:21478] Signal code: Address not mapped (1) [msrg-pc502:21478] Failing at address: (nil) [msrg-pc502:21478] [ 0] /lib64/libpthread.so.0 [0x38fa00eb70] [msrg-pc502:21478] *** End of error message *** mpirun noticed that job rank 0 with PID 21477 on node msrg-pc502 exited on signal 11 (Segmentation fault). Can you please tell me the source of this problem ? Best regards Somesh

Page: [1]