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Compile openMX with Intel Compiler and ACML math library Date: 2017/04/11 19:06 Name: Kylin Dear all It seems that the performance of ACML math library is comparable with that of Intel MKL. Moreover, the stability of openMX with ACML lib preceded that with MKL. Thus I tried to compile the openMX with ACML, but the remote cluster only installed a outdated gcc compiler(4.4.7), thus the Intel compiler (15.0.1 20141023) was the only choice. Although the compilation was finished sweetly, the run test failed during the SCF loops. The following is my makafile configuration for Intel compiler with ACML (Intel fortran) math library (5.3.1). CC = mpiicc -O3 -openmp -I/opt/intel/mkl/include/fftw -I/home/zliu/Kylin/acml/5.3.1/ifort64/include FC = mpiifort -O3 -openmp -I/home/zliu/Kylin/acml/5.3.1/ifort64/include LIB= -L/opt/intel/mkl/lib -lfftw3 /home/zliu/Kylin/acml/5.3.1/ifort64/lib/libacml.a -lpthread -lifcore -lmpi Does anyone has some experience for my case. Thanks for your help and support in advance. Cheers Kylin

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Re: Compile openMX with Intel Compiler and ACML math library ( No.1 ) Date: 2017/04/12 18:27 Name: T. Ozaki Hi, > the run test failed during the SCF loops Could you let us know more details? What kind of error message did you have? Regards, TO Re: Compile openMX with Intel Compiler and ACML math library ( No.2 ) Date: 2017/04/23 00:03 Name: Kylin Dear TO I successfully pass most of the runtest case with the minimal deviation with the default output data. The failures in the previous test (for Glycine.dat, Glycine.dat, H2O-EF.dat, Mol_MnO.dat, Ndia2.dat etc.) was attributed to the error for the mixture method "rmm-diisk" if we change the methods from rmm-diisk into rmm-diis, most of the cases finisehd smoothly. Otherwise, openmx crashed during the SCF loops. For example GaAs.dat crashed in the 6th SCF loop. However for the C60.dat with DC method, openmx crashed in the initial loops of SCF. I tried the case with the smaller atoms. C5 case passed with the failure of C10 case. However it also run smoothly for C10 case with Cluster methods. That's all I found for openmx in ACML and intel compiler mixture compiler. something wrong with DC and rmm-diisk methods. Cheers Kylin +++++++++++++++++++++++++++ runtest.result +++++++++++++++++++++++++++ 1 input_example/Benzene.dat Elapsed time(s)= 94.81 diff Utot= 0.000000000003 diff Force= 0.000000000003 2 input_example/CO.dat Elapsed time(s)= 359.00 diff Utot= 0.000000000000 diff Force= 0.000000000089 3 input_example/Cr2.dat Elapsed time(s)= 142.07 diff Utot= 0.000000000001 diff Force= 0.000000000000 4 input_example/Crys-MnO.dat Elapsed time(s)= 168.44 diff Utot= 0.000000000044 diff Force= 0.000000000188 5 input_example/GaAs.dat Elapsed time(s)= 170.87 diff Utot= 0.000000000012 diff Force= 0.000000000001 6 input_example/Glycine.dat Elapsed time(s)= 86.62 diff Utot= 0.000000000058 diff Force= 0.000000000014 7 input_example/Graphite4.dat Elapsed time(s)= 65.01 diff Utot= 0.000000000000 diff Force= 0.000000000000 8 input_example/H2O.dat Elapsed time(s)= 91.61 diff Utot= 0.000000000000 diff Force= 0.000000000001 9 input_example/H2O-EF.dat Elapsed time(s)= 70.26 diff Utot= 0.000000000000 diff Force= 0.000000000001 10 input_example/HMn.dat Elapsed time(s)= 123.98 diff Utot= 0.000000000015 diff Force= 0.000000000001 11 input_example/Methane.dat Elapsed time(s)= 54.95 diff Utot= 0.000000000007 diff Force= 0.000000000002 12 input_example/Mol_MnO.dat Elapsed time(s)= 133.30 diff Utot= 0.000000000137 diff Force= 0.000000000053 13 input_example/Ndia2.dat Elapsed time(s)= 60.40 diff Utot= 0.000000000000 diff Force= 0.000000000001 +++++++++++++++++++++++++++ END of runtest.result +++++++++++++++++++++++++++ +++++++++++++++++++++++++++ INFO for GaAs.dat with 4 cores+++++++++++++++++++++++++++ ******************* MD= 1 SCF= 1 ******************* <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 <Band_DFT> Eigen, time=0.551860 <Band_DFT> DM, time=0.909100 1 Ga MulP 6.39 6.39 sum 12.79 diff 0.00 ( 36.74 206.68) Ml 0.00 (143.31 26.49) Ml+s 0.00 (143.33 26.43) 2 As MulP 7.61 7.61 sum 15.21 diff 0.00 (143.27 26.64) Ml 0.00 (143.26 26.74) Ml+s 0.00 (143.26 26.71) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 <DFT> Total Spin Moment (muB) 0.000000000 Angles 143.319218556 26.463487231 <DFT> Total Orbital Moment (muB) 0.000000001 Angles 143.293378033 26.590093671 <DFT> Total Moment (muB) 0.000000001 Angles 143.294340042 26.585394754 <DFT> Mixing_weight= 0.100000000000 <DFT> Uele = -24.757084715321 dUele = 1.000000000000 <DFT> NormRD = 1.000000000000 Criterion = 0.000000000100 ******************* MD= 1 SCF= 2 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 <Band_DFT> Eigen, time=0.373250 <Band_DFT> DM, time=0.779392 1 Ga MulP 6.42 6.42 sum 12.84 diff 0.00 ( 33.92 204.08) Ml 0.00 (143.31 26.51) Ml+s 0.00 (142.33 27.28) 2 As MulP 7.58 7.58 sum 15.16 diff 0.00 (145.45 24.64) Ml 0.00 (143.25 26.71) Ml+s 0.00 (143.92 26.10) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 <DFT> Total Spin Moment (muB) 0.000000000 Angles 143.242182574 26.453589804 <DFT> Total Orbital Moment (muB) 0.000000001 Angles 143.281593197 26.592982645 <DFT> Total Moment (muB) 0.000000001 Angles 143.280012164 26.587374579 <DFT> Mixing_weight= 0.108039629762 <DFT> Uele = -24.772940094678 dUele = 0.015855379356 <DFT> NormRD = 0.272788765867 Criterion = 0.000000000100 ******************* MD= 1 SCF= 3 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 <Band_DFT> Eigen, time=0.299133 <Band_DFT> DM, time=0.627304 1 Ga MulP 6.44 6.44 sum 12.88 diff 0.00 ( 30.95 201.41) Ml 0.00 (143.29 26.51) Ml+s 0.00 (141.20 28.00) 2 As MulP 7.56 7.56 sum 15.12 diff 0.00 (147.67 22.76) Ml 0.00 (143.24 26.69) Ml+s 0.00 (144.52 25.64) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 <DFT> Total Spin Moment (muB) 0.000000000 Angles 143.192016657 26.436245999 <DFT> Total Orbital Moment (muB) 0.000000002 Angles 143.267082482 26.591806826 <DFT> Total Moment (muB) 0.000000002 Angles 143.263869096 26.585127833 <DFT> Mixing_weight= 0.385300982983 <DFT> Uele = -24.791645405959 dUele = 0.018705311282 <DFT> NormRD = 0.231404122542 Criterion = 0.000000000100 ******************* MD= 1 SCF= 4 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 <Band_DFT> Eigen, time=0.317136 <Band_DFT> DM, time=0.829318 1 Ga MulP 6.50 6.50 sum 13.01 diff 0.00 ( 24.66 193.04) Ml 0.00 (143.26 26.53) Ml+s 0.00 (138.05 29.96) 2 As MulP 7.50 7.50 sum 14.99 diff 0.00 (151.95 18.00) Ml 0.00 (143.22 26.63) Ml+s 0.00 (145.50 24.79) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 <DFT> Total Spin Moment (muB) 0.000000000 Angles 143.125420802 26.436170025 <DFT> Total Orbital Moment (muB) 0.000000002 Angles 143.235247135 26.580308117 <DFT> Total Moment (muB) 0.000000003 Angles 143.229536616 26.572789664 <DFT> Mixing_weight= 0.050000000000 <DFT> Uele = -24.857567150407 dUele = 0.065921744448 <DFT> NormRD = 0.066840997268 Criterion = 0.000000000100 ******************* MD= 1 SCF= 5 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 <Band_DFT> Eigen, time=0.253958 <Band_DFT> DM, time=0.648831 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 15.79 74.96) Ml 0.00 (143.13 26.49) Ml+s 0.00 (124.12 32.79) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (170.32 -39.18) Ml 0.00 (143.07 26.61) Ml+s 0.00 (150.12 22.54) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 <DFT> Total Spin Moment (muB) 0.000000000 Angles 142.554283259 26.228258437 <DFT> Total Orbital Moment (muB) 0.000000003 Angles 143.091426400 26.566063988 <DFT> Total Moment (muB) 0.000000003 Angles 143.060818570 26.546572638 <DFT> Mixing_weight= 0.050000000000 <DFT> Uele = -25.013260823154 dUele = 0.155693672747 <DFT> NormRD = 0.002538264353 Criterion = 0.000000000100 ******************* MD= 1 SCF= 6 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Solving the eigenvalue problem... KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857 KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857 <Band_DFT> Eigen, time=0.394826 <Band_DFT> DM, time=0.794303 1 Ga MulP 6.53 6.53 sum 13.06 diff 0.00 ( 14.95 80.86) Ml 0.00 (143.14 26.49) Ml+s 0.00 (124.53 33.06) 2 As MulP 7.47 7.47 sum 14.94 diff 0.00 (169.54 -32.78) Ml 0.00 (143.09 26.61) Ml+s 0.00 (149.82 22.53) Sum of MulP: up = 14.00000 down = 14.00000 total= 28.00000 ideal(neutral)= 28.00000 APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8) +++++++++++++++++++++++++++ END for GaAs.dat with 4 cores+++++++++++++++++++++++++++ +++++++++++++++++++++++++++ INFO for C60.dat with 4 cores+++++++++++++++++++++++++++ ******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.8.3 Copyright (C), 2002-2009, T.Ozaki OpenMX comes with ABSOLUTELY NO WARRANTY. This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL. ******************************************************* ******************************************************* <Input_std> Your input file was normally read. <Input_std> The system includes 1 species and 60 atoms. ******************************************************* PAO and VPS ******************************************************* <SetPara_DFT> PAOs of species C were normally found. <SetPara_DFT> VPSs of species C were normally found. C_CA13.vps is j-dependent. In case of scf.SpinOrbit.Coupling=off, j-dependent pseudo potentials are averaged by j-degeneracy, which corresponds to a scalar relativistic treatment. ******************************************************* Fourier transform of PAO and projectors of VNL ******************************************************* <FT_PAO> Fourier transform of pseudo atomic orbitals <FT_NLP> Fourier transform of non-local projectors <FT_ProExpn_VNA> Fourier transform of VNA separable projectors <FT_VNA> Fourier transform of VNA potentials <FT_ProductPAO> Fourier transform of product of PAOs ******************************************************* Allocation of atoms to proccesors at MD_iter= 1 ******************************************************* proc = 0 # of atoms= 15 estimated weight= 15.00000 proc = 1 # of atoms= 15 estimated weight= 15.00000 proc = 2 # of atoms= 15 estimated weight= 15.00000 proc = 3 # of atoms= 15 estimated weight= 15.00000 ******************************************************* Analysis of neighbors and setting of grids ******************************************************* TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 <truncation> CpyCell= 1 ct_AN= 1 FNAN SNAN 33 14 <truncation> CpyCell= 1 ct_AN= 2 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 3 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 4 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 5 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 6 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 7 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 8 FNAN SNAN 33 14 <truncation> CpyCell= 1 ct_AN= 9 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 10 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 11 FNAN SNAN 33 13 <truncation> CpyCell= 1 ct_AN= 12 FNAN SNAN 31 12 <truncation> CpyCell= 1 ct_AN= 13 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 14 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 15 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 16 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 17 FNAN SNAN 33 14 <truncation> CpyCell= 1 ct_AN= 18 FNAN SNAN 31 13 <truncation> CpyCell= 1 ct_AN= 19 FNAN SNAN 31 10 <truncation> CpyCell= 1 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 <truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 <truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 <truncation> CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 <truncation> CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 <truncation> CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 <truncation> CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... TFNAN= 1884 Average FNAN= 31.40000 TSNAN= 704 Average SNAN= 11.73333 <truncation> CpyCell= 2 ct_AN= 1 FNAN SNAN 33 14 <truncation> CpyCell= 2 ct_AN= 2 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 3 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 4 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 5 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 6 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 7 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 8 FNAN SNAN 33 14 <truncation> CpyCell= 2 ct_AN= 9 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 10 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 11 FNAN SNAN 33 13 <truncation> CpyCell= 2 ct_AN= 12 FNAN SNAN 31 12 <truncation> CpyCell= 2 ct_AN= 13 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 14 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 15 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 16 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 17 FNAN SNAN 33 14 <truncation> CpyCell= 2 ct_AN= 18 FNAN SNAN 31 13 <truncation> CpyCell= 2 ct_AN= 19 FNAN SNAN 31 10 <truncation> CpyCell= 2 ct_AN= 20 FNAN SNAN 31 10 .......... ...... <Check_System> The system is bulk. lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) <UCell_Box> Info. of cutoff energy and num. of grids lattice vectors (bohr) A = 22.676711862947, 0.000000000000, 0.000000000000 B = 0.000000000000, 22.676711862947, 0.000000000000 C = 0.000000000000, 0.000000000000, 22.676711862947 reciprocal lattice vectors (bohr^-1) RA = 0.277076559651, 0.000000000000, 0.000000000000 RB = 0.000000000000, 0.277076559651, 0.000000000000 RC = 0.000000000000, 0.000000000000, 0.277076559651 Required cutoff energy (Ryd) for 3D-grids = 140.0000 Used cutoff energy (Ryd) for 3D-grids = 135.4248, 135.4248, 135.4248 Num. of grids of a-, b-, and c-axes = 84, 84, 84 Grid_Origin -17.749804587507 -11.154205148449 -12.524064368027 Cell_Volume = 11661.119488115972 (Bohr^3) GridVol = 0.019674440341 (Bohr^3) Cell vectors (bohr) of the grid cell (gtv) gtv_a = 0.269960855511, 0.000000000000, 0.000000000000 gtv_b = 0.000000000000, 0.269960855511, 0.000000000000 gtv_c = 0.000000000000, 0.000000000000, 0.269960855511 |gtv_a| = 0.269960855511 |gtv_b| = 0.269960855511 |gtv_c| = 0.269960855511 Num. of grids overlapping with atom 1 = 26601 Num. of grids overlapping with atom 2 = 26604 Num. of grids overlapping with atom 3 = 26612 Num. of grids overlapping with atom 4 = 26635 Num. of grids overlapping with atom 5 = 26632 Num. of grids overlapping with atom 6 = 26620 Num. of grids overlapping with atom 7 = 26627 Num. of grids overlapping with atom 8 = 26607 Num. of grids overlapping with atom 9 = 26607 Num. of grids overlapping with atom 10 = 26606 Num. of grids overlapping with atom 11 = 26635 Num. of grids overlapping with atom 12 = 26616 Num. of grids overlapping with atom 13 = 26637 Num. of grids overlapping with atom 14 = 26610 Num. of grids overlapping with atom 15 = 26611 Num. of grids overlapping with atom 16 = 26619 Num. of grids overlapping with atom 17 = 26637 Num. of grids overlapping with atom 18 = 26629 Num. of grids overlapping with atom 19 = 26608 Num. of grids overlapping with atom 20 = 26606 .......... ...... ******************************************************* SCF calculation at MD = 1 ******************************************************* <MD= 1> Calculation of the overlap matrix <MD= 1> Calculation of the nonlocal matrix <MD= 1> Calculation of the VNA projector matrix ******************* MD= 1 SCF= 1 ******************* <DC> Solving the eigenvalue problem... APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8) +++++++++++++++++++++++++++ END for C60.dat with 4 cores +++++++++++++++++++++++++++ Re: Compile openMX with Intel Compiler and ACML math library ( No.3 ) Date: 2017/05/02 09:04 Name: Kylin Dear all I has sweetly solved the mentioned problem by compile openmx with intel compiler in another supercomputer. Interestingly, openmx rum smoothly with both version of icc+ifort (17.0.1 20161005 & 15.0.1 20141023). And a little deviation was obtain in the runtest. But unfortunately the failure of calucation on my previous cluster with icc+ifort (20141023) and the same makefile still exits. I cannot figure out the problem. The following is my code for the compilation. Cheers Kylin =============== sh Command ============== module load intel-mpi/5.1.3.210 module load intel-fc/17.0.1.132 module load intel-cc/17.0.1.132 module load intel-mkl/17.0.1.132 module load intel-tbb/17.0.1.132 module load fftw3/3.3.5 =========== End of sh Command ============ =============== Makefile ============== CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/apps/fftw3/3.3.5/include/ -I/acml/ifort64/include FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I/acml/ifort64/include LIB= -lfftw3 /acml/ifort64/lib/libacml.a -lpthread -lifcore -lmpi =============== Makefile ============== # source of acml-5-3-1-ifort-64bit.tgz from http://developer.amd.com/tools-and-sdks/archive/compute/amd-core-math-library-acml/acml-downloads-resources/ Re: Compile openMX with Intel Compiler and ACML math library ( No.4 ) Date: 2017/05/18 11:09 Name: T. Ozaki Hi, Thanks for your report. The problem seems to be machine-dependent. So, we need to carefully check the problem right on the machine to fix it. Regards, TO

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