{"id":1427,"date":"2021-10-29T08:15:32","date_gmt":"2021-10-28T23:15:32","guid":{"rendered":"https:\/\/www.xlsoft.com\/jp\/blog\/intel\/?p=1427"},"modified":"2022-02-25T10:42:17","modified_gmt":"2022-02-25T01:42:17","slug":"building-vasp-with-intel-mkl-and-intel-compilers","status":"publish","type":"post","link":"https:\/\/www.xlsoft.com\/jp\/blog\/intel\/2021\/10\/29\/building-vasp-with-intel-mkl-and-intel-compilers\/","title":{"rendered":"\u30a4\u30f3\u30c6\u30eb\u00ae oneAPI \u30d9\u30fc\u30b9 & HPC \u30c4\u30fc\u30eb\u30ad\u30c3\u30c8\u306b\u3088\u308b VASP* \u306e\u30d3\u30eb\u30c9"},"content":{"rendered":"

\u30b9\u30c6\u30c3\u30d7 1 \u2013 \u6982\u8981<\/h2>\n

\u3053\u306e\u30ac\u30a4\u30c9\u3067\u306f\u3001Linux* \u30d7\u30e9\u30c3\u30c8\u30d5\u30a9\u30fc\u30e0\u4e0a\u3067\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> oneAPI \u30d9\u30fc\u30b9 & HPC \u30c4\u30fc\u30eb\u30ad\u30c3\u30c8\u3092\u4f7f\u7528\u3057\u3066 VASP (Vienna Ab-Initio Package Simulation) \u3092\u30d3\u30eb\u30c9\u3059\u308b\u65b9\u6cd5\u3092\u8aac\u660e\u3057\u307e\u3059\u3002<\/p>\n

VASP \u306f\u3001\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u5e73\u9762\u6ce2\u57fa\u5e95\u30bb\u30c3\u30c8\u3092\u7528\u3044\u3066\u3001ab-initio \u306e\u91cf\u5b50\u529b\u5b66\u7684\u5206\u5b50\u52d5\u529b\u5b66 (MD) \u3092\u5b9f\u884c\u3059\u308b\u305f\u3081\u306e\u30d1\u30c3\u30b1\u30fc\u30b8\u3067\u3059\u3002VAMP\/VASP \u306b\u5b9f\u88c5\u3055\u308c\u3066\u3044\u308b\u30a2\u30d7\u30ed\u30fc\u30c1\u306f\u3001\u6709\u9650\u6e29\u5ea6\u306e\u5c40\u6240\u5bc6\u5ea6\u8fd1\u4f3c (\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u5909\u5206\u91cf\u3068\u3059\u308b) \u3068\u3001\u52b9\u7387\u7684\u306a\u884c\u5217\u5bfe\u89d2\u5316\u30b9\u30ad\u30fc\u30e0\u3068\u52b9\u7387\u7684\u306a Pulay \u6df7\u5408\u3092\u4f7f\u7528\u3057\u305f\u5404 MD \u30b9\u30c6\u30c3\u30d7\u306b\u304a\u3051\u308b\u77ac\u9593\u7684\u306a\u96fb\u5b50\u57fa\u5e95\u72b6\u614b\u306e\u6b63\u78ba\u306a\u8a55\u4fa1\u306b\u57fa\u3065\u3044\u3066\u3044\u307e\u3059\u3002<\/p>\n

\u3053\u308c\u3089\u306e\u624b\u6cd5\u306f\u3001\u96fb\u5b50\u3068\u30a4\u30aa\u30f3\u306e\u904b\u52d5\u65b9\u7a0b\u5f0f\u306e\u540c\u6642\u7a4d\u5206\u306b\u57fa\u3065\u3044\u3066\u3044\u308b\u30aa\u30ea\u30b8\u30ca\u30eb\u306e Car-Parrinello \u6cd5\u3067\u767a\u751f\u3059\u308b\u3059\u3079\u3066\u306e\u554f\u984c\u3092\u56de\u907f\u3057\u307e\u3059\u3002\u30a4\u30aa\u30f3\u3068\u96fb\u5b50\u306e\u76f8\u4e92\u4f5c\u7528\u306f\u3001PAW (Projector Augmented Wave) \u6cd5\u307e\u305f\u306f Vanderbilt \u304c\u8003\u6848\u3057\u305f USPP (Ultrasoft Pseudopotentials\u3001\u30a6\u30eb\u30c8\u30e9\u30bd\u30d5\u30c8\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb) \u6cd5\u3092\u7528\u3044\u3066\u8a18\u8ff0\u3055\u308c\u307e\u3059\u3002<\/p>\n

\u3069\u3061\u3089\u306e\u624b\u6cd5\u3082\u3001\u9077\u79fb\u91d1\u5c5e\u3084 1 \u5217\u76ee\u306e\u5143\u7d20\u3067\u306f\u3001\u539f\u5b50\u3042\u305f\u308a\u306e\u5fc5\u8981\u306a\u5e73\u9762\u6ce2\u306e\u6570\u3092\u5927\u5e45\u306b\u6e1b\u3089\u3059\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u529b\u3068\u5fdc\u529b\u306f VAMP\/VASP \u3067\u7c21\u5358\u306b\u8a08\u7b97\u3067\u304d\u3001\u539f\u5b50\u3092\u77ac\u9593\u7684\u306a\u57fa\u5e95\u72b6\u614b\u306b\u7de9\u548c\u3059\u308b\u306e\u306b\u4f7f\u7528\u3067\u304d\u307e\u3059\u3002<\/p>\n

\u30d0\u30fc\u30b8\u30e7\u30f3\u60c5\u5831\u306b\u3064\u3044\u3066<\/strong><\/p>\n

\u3053\u306e\u8aac\u660e\u306f\u3001\u30e6\u30fc\u30b6\u30fc\u304c oneAPI \u3092\u4f7f\u7528\u3057\u3066 Linux \u30d7\u30e9\u30c3\u30c8\u30d5\u30a9\u30fc\u30e0\u4e0a\u3067 VASP \u3092\u30d3\u30eb\u30c9\u307e\u305f\u306f\u5b9f\u88c5\u3059\u308b\u305f\u3081\u306e\u3082\u306e\u3067\u3059\u3002\u3053\u306e\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u30fb\u30ce\u30fc\u30c8\u306f\u3001VASP 6.2.0 \u304a\u3088\u3073\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> oneAPI \u30d9\u30fc\u30b9 & HPC \u30c4\u30fc\u30eb\u30ad\u30c3\u30c8\u3067\u691c\u8a3c\u3055\u308c\u3066\u3044\u307e\u3059\u3002VASP \u306e\u8a73\u7d30\u306b\u3064\u3044\u3066\u306f\u3001VASP \u30db\u30fc\u30e0\u30da\u30fc\u30b8<\/a> (\u82f1\u8a9e) \u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n

\u6ce8\uff1a\u672c\u88fd\u54c1\u306f\u3001oneAPI \u3092\u642d\u8f09\u3057\u305fVASP 6.x \u30d0\u30fc\u30b8\u30e7\u30f3\u306e\u30a2\u30c3\u30d7\u30c7\u30fc\u30c8\u3067\u3059\u3002<\/p>\n

\u524d\u63d0\u6761\u4ef6: \u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> oneAPI \u30d9\u30fc\u30b9 & HPC \u30c4\u30fc\u30eb\u30ad\u30c3\u30c8<\/a>\u306e\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9<\/p>\n

\u30b9\u30c6\u30c3\u30d7 2 – \u69cb\u6210<\/h2>\n

\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3067 VASP \u30d5\u30a1\u30a4\u30eb\u3092\u62bd\u51fa\u3057\u307e\u3059\u3002<\/p>\n

$tar \u2013xvzf vasp.6.2.0.tgz\r\n<\/pre>\n
\u3053\u308c\u306b\u3088\u308a\u3001vasp.6.2.0 \u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u304c\u4f5c\u6210\u3055\u308c\u307e\u3059\u3002<\/p>\n
\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> \u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u30fb\u30c4\u30fc\u30eb\u306e\u74b0\u5883\u5909\u6570\u3092\u8a2d\u5b9a\u3059\u308b\u306b\u306f\u3001\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> 64 \u30d7\u30e9\u30c3\u30c8\u30d5\u30a9\u30fc\u30e0\u7528\u306e\u30c7\u30d5\u30a9\u30eb\u30c8\u30d1\u30b9\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3068\u30d3\u30eb\u30c9\u3092\u60f3\u5b9a\u3057\u3066\u3001\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002<\/p>\n
$source \/opt\/intel\/oneAPI\/2021.2\/setvars.sh<\/pre>\n
\u6ce8\uff1a\u3053\u306e\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u30fb\u30ce\u30fc\u30c8\u306f\u3001\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> \u30b3\u30f3\u30d1\u30a4\u30e9\u30fc\u3068 MPI \u3067\u306e\u4f7f\u7528\u306b\u7279\u5316\u3057\u3066\u66f8\u304b\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n
\u30b9\u30c6\u30c3\u30d7 3 – VASP \u306e\u30d3\u30eb\u30c9<\/h2>\n
a. libfftw3xf_intel.a \u306e\u30d3\u30eb\u30c9<\/strong>
\n\u3053\u308c\u306f\u9ad8\u5ea6\u306b\u6700\u9069\u5316\u3055\u308c\u305f fftw \u306e\u30d1\u30d5\u30a9\u30fc\u30de\u30f3\u30b9\u30fb\u30e9\u30a4\u30d6\u30e9\u30ea\u30fc\u3067\u3001VASP \u306e fftw \u90e8\u5206\u3092\u9ad8\u901f\u5316\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> oneAPI \u30de\u30b9\u30fb\u30ab\u30fc\u30cd\u30eb\u30fb\u30e9\u30a4\u30d6\u30e9\u30ea\u30fc (oneMKL) fftw3xf \u30e9\u30a4\u30d6\u30e9\u30ea\u30fc\u306b\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u3092\u5909\u66f4\u3057\u307e\u3059\u3002<\/p>\n
cd \/opt\/intel\/oneAPI\/2021.2\/mkl\/latest\/interfaces\/fftw3xf<\/pre>\n
oneMKL \u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u3067 fftw3xf \u3092\u30d3\u30eb\u30c9\u3057\u307e\u3059\u3002<\/p>\n
make libintel64<\/pre>\n
\u30b3\u30f3\u30d1\u30a4\u30eb\u304c\u6210\u529f\u3059\u308b\u3068\u3001\u540c\u3058\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u306b libfftw3xf_intel.a \u304c\u30d3\u30eb\u30c9\u3055\u308c\u307e\u3059\u3002<\/p>\n
b. VASP <\/strong>\u306e\u30d3\u30eb\u30c9<\/strong>
\n\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u3092 vasp.6.2.0 \u306b\u5909\u66f4\u3057\u307e\u3059\u3002<\/p>\n
cd vasp.6.2.0<\/pre>\n
arch\/makefile.include.linux_intel \u30d5\u30a1\u30a4\u30eb\u3092\u30ab\u30ec\u30f3\u30c8\u30fb\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u306b\u30b3\u30d4\u30fc\u3057\u307e\u3059\u3002<\/p>\n
cp arch\/makefile.include.linux_intel .\/makefile.include<\/pre>\n
makefile.linux \u3092\u7de8\u96c6\u3057\u3066\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306b\u30a4\u30f3\u30c6\u30eb\u00ae<\/sup> oneMKL \u306e fftw \u30e9\u30a4\u30d6\u30e9\u30ea\u30fc\u3068\u30ea\u30f3\u30af\u3055\u305b\u307e\u3059\u3002<\/p>\n
OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o  \r\n\/opt\/intel\/oneAPI\/2021.2\/mkl\/latest\/interfaces\/fftw3xf\/libfftw3xf_intel.a<\/pre>\n
Fortran \u304a\u3088\u3073 C++ \u30b3\u30f3\u30d1\u30a4\u30e9\u30fc\u306e\u30b3\u30de\u30f3\u30c9\u304c\u3001mpiifort\u3001icc\u3001icpc \u306b\u6b63\u3057\u304f\u5272\u308a\u5f53\u3066\u3089\u308c\u3066\u3044\u308b\u304b\u78ba\u8a8d\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n
FC         = mpiifort\r\nFCL        = mpiifort -mkl=sequential\r\n\u2026\u2026\r\n\u2026\u2026\r\nCC_LIB     = icc\r\n\u2026\u2026\r\n\u2026\u2026\r\nCXX_PARS   = icpc<\/pre>\n
Fortran \u306e\u30d5\u30e9\u30b0\u30bb\u30af\u30b7\u30e7\u30f3\u304c\u4ee5\u4e0b\u306e\u3088\u3046\u306b\u306a\u3063\u3066\u3044\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n
FFLAGS     = -assume byterecl -w -xHOST<\/pre>\n
VASP \u306e\u30d3\u30eb\u30c9\u3068\u5b9f\u884c\u3092\u540c\u3058\u30d7\u30e9\u30c3\u30c8\u30d5\u30a9\u30fc\u30e0\u4e0a\u3067\u884c\u3046\u5834\u5408\u306f\u3001-xHOST \u3092\u4f7f\u7528\u3057\u3066\u3001\u5229\u7528\u53ef\u80fd\u306a\u6700\u9ad8\u30ec\u30d9\u30eb\u306e SIMD \u547d\u4ee4\u3092\u6709\u52b9\u306b\u3057\u3066\u304f\u3060\u3055\u3044\u3002
\nVASP \u3067\u4f7f\u7528\u3055\u308c\u308b oneMKL BLAS\u3001LAPACK\u3001FFT\u3001BLACS\u3001ScaLAPACK \u95a2\u6570\u3068\u30ea\u30f3\u30af\u3059\u308b oneMKL \u30e9\u30a4\u30d6\u30e9\u30ea\u30fc\u3092\u30a4\u30f3\u30af\u30eb\u30fc\u30c9\u3059\u308b\u305f\u3081\u306b\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306b MKL \u30bb\u30af\u30b7\u30e7\u30f3\u3092\u30c1\u30a7\u30c3\u30af\u3057\u307e\u3059\u3002<\/p>\n
MKL_PATH   = $(MKLROOT)\/lib\/intel64\r\nBLAS       =\r\nLAPACK     =\r\nBLACS      = -lmkl_blacs_intelmpi_lp64\r\nSCALAPACK  = $(MKL_PATH)\/libmkl_scalapack_lp64.a $(BLACS)<\/pre>\n
\u4ee5\u4e0b\u306e\u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u3066\u3001VASP \u3092\u30d3\u30eb\u30c9\u3057\u307e\u3059\u3002<\/p>\n
$make std gam ncl<\/pre>\n
\u3053\u308c\u306b\u3088\u308a\u3001vasp_std\u3001vasp_gam\u3001vasp_ncl \u306e\u5b9f\u884c\u30d5\u30a1\u30a4\u30eb\u304c bin \u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u306b\u4f5c\u6210\u3055\u308c\u307e\u3059\u3002<\/p>\n
\u30b9\u30c6\u30c3\u30d7 4 \u2013 VASP \u3092\u5b9f\u884c<\/h2>\n
\u5fc5\u8981\u306a\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u3092\u6307\u5b9a\u3057\u3066 mpiexec \u30b3\u30de\u30f3\u30c9\u3092\u5b9f\u884c\u3057\u3001vasp \u3092\u5b9f\u884c\u3057\u307e\u3059\u3002\u4f8b\u3048\u3070\u300148 \u500b\u306e\u30d7\u30ed\u30bb\u30b9\u3092\u5b9f\u884c\u3059\u308b\u306b\u306f\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306b\u30ef\u30fc\u30af\u30ed\u30fc\u30c9\u3068\u30db\u30b9\u30c8\u540d\u3092 machinefile \u306b\u8a18\u8ff0\u3057\u307e\u3059\u3002<\/p>\n
$mpiexec.hydra \u2013np 48 -f machinefile .\/vasp_std<\/pre>\n
\u4ed8\u9332 \u2013 vasp \u304c oneMKL \u3068\u9023\u643a\u3057\u3066\u3044\u308b\u304b\u3069\u3046\u304b\u3092\u78ba\u8a8d\u3059\u308b\u306b\u306f\uff1f<\/strong><\/p>\n
oneMKL \u3068 VASP \u306e\u30ea\u30f3\u30af\u304c\u6b63\u5e38\u306b\u884c\u308f\u308c\u3066\u3044\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3059\u308b\u306b\u306f\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306b bin\/vasp \u4e0a\u3067 ldd \u3092\u5b9f\u884c\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n
[vasp.6.2.0]$ ldd bin\/vasp_std\r\n        inux-vdso.so.1 =>  (0x00007ffff3bd2000)\r\n        libmkl_intel_lp64.so.1 => \r\n\/opt\/intel\/oneAPI\/2021.2\/mkl\/2021.2.0\/lib\/intel64\/libmkl_intel_lp64.so.1 (0x00002ac6f2a46000)\r\n        libmkl_cdft_core.so.1 => \r\n\/opt\/intel\/oneAPI\/2021.2\/mkl\/2021.2.0\/lib\/intel64\/libmkl_cdft_core.so.1 (0x00002ac6f37ab000)\r\n        libmkl_scalapack_lp64.so.1 => \r\n\/opt\/intel\/oneAPI\/2021.2\/mkl\/2021.2.0\/lib\/intel64\/libmkl_scalapack_lp64.so.1 (0x00002ac6f39d3000)\r\n        libmkl_blacs_intelmpi_lp64.so.1 => \r\n\/opt\/intel\/oneAPI\/2021.2\/mkl\/2021.2.0\/lib\/intel64\/libmkl_blacs_intelmpi_lp64.so.1 (0x00002ac6f42fe000)\r\n        libmkl_sequential.so.1 => \r\n\/opt\/intel\/oneAPI\/2021.2\/mkl\/2021.2.0\/lib\/intel64\/libmkl_sequential.so.1 (0x00002ac6f4544000)\r\n        libmkl_core.so.1 => \/opt\/intel\/oneAPI\/2021.2\/mkl\/2021.2.0\/lib\/intel64\/libmkl_core.so.1 (0x00002ac6f6142000)\r\n        libiomp5.so => \r\n\/opt\/intel\/oneAPI\/2021.2\/compiler\/2021.2.0\/linux\/compiler\/lib\/intel64_lin\/libiomp5.so (0x00002ac6ff6dd000)\r\n        \u2026\u2026\r\n        libmpifort.so.12 => \/opt\/intel\/oneAPI\/2021.2\/mpi\/2021.2.0\/\/lib\/libmpifort.so.12 (0x00002ac6ffdfb000)\r\n        libmpi.so.12 => \/opt\/intel\/oneAPI\/2021.2\/mpi\/2021.2.0\/\/lib\/release\/libmpi.so.12 (0x00002ac7001b9000)\r\n        \u2026\u2026\r\n        \u2026\u2026\r\n        libfabric.so.1 => \/opt\/intel\/oneAPI\/2021.2\/mpi\/2021.2.0\/\/libfabric\/lib\/libfabric.so.1 (0x00002ac70238d000)<\/pre>\n
\"\"<\/a><\/p>\n
\n
\u53c2\u7167\u8a18\u4e8b: Building VASP* with Intel\u00ae oneAPI Base and HPC Toolkits<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"
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