layout: post title: VASP.5.2.12编译:Intel Fortran+MPI+MKL categories:
并行版本VASP编译
1 . Fortran编译器, MPI库与MKL库安装好. 若系统使用module, 只须load即可.
module show intel/13.1.0
-------------------------------------------------------------------
/share/apps/modules/Modules/modulefiles/intel/13.1.0:
module-whatis Intel Compiler
module-whatis Version: 13.1.0
module-whatis Category: compiler, runtime support
module-whatis Description: Intel Compiler Family (C/C++/Fortran for x86_64)
module-whatis URL: http://www.intel.com/cd/software/products/asmo-na/eng/compilers/284132.htm
prepend-path PATH /share/apps/intel/composer_xe_2013.2.146/bin
prepend-path MANPATH /share/apps/intel/composer_xe_2013.2.146/man/en_US
prepend-path INCLUDE /share/apps/intel/composer_xe_2013.2.146/mkl/include:/share/apps/intel/composer_xe_2013.2.146/ipp/include
prepend-path LD_LIBRARY_PATH /share/apps/intel/composer_xe_2013.2.146/lib/intel64
prepend-path LIBRARY_PATH /share/apps/intel/composer_xe_2013.2.146/lib/intel64
prepend-path NLS_PATH /share/apps/intel/composer_xe_2013.2.146/lib/intel64/locale/%l_%t/%N
setenv COMPILER_TYPE intel
setenv COMPILER_VERSION 13.1.0
setenv INTEL_LICENSE_FILE 28518@192.168.100.1
-------------------------------------------------------------------
module show impi/4.1.0
-------------------------------------------------------------------
/share/apps/modules/Modules/modulefiles/impi/4.1.0:
module-whatis Intel Compiler
module-whatis Version: 4.1.0
module-whatis Category: compiler, runtime support
module-whatis Description: Intel Compiler Family (C/C++/Fortran for x86_64)
module-whatis URL: http://www.intel.com/cd/software/products/asmo-na/eng/compilers/284132.htm
setenv version 4.1.0
setenv Intel_FC_Home /share/apps/intel/impi/4.1.0.030
prepend-path PATH /share/apps/intel/impi/4.1.0.030/intel64/bin
prepend-path MANPATH /share/apps/intel/impi/4.1.0.030/man
prepend-path LD_LIBRARY_PATH /share/apps/intel/impi/4.1.0.030/intel64/lib
setenv I_MPI_ROOT /share/apps/intel/impi/4.1.0.030
setenv I_MPI_FABRICS shm:tmi
setenv TMI_CONFIG /share/apps/intel/impi/4.1.0.030/intel64/etc/tmi.conf
setenv INTEL_LICENSE_FILE 28518@192.168.100.1
-------------------------------------------------------------------
module show mkl/13.1.0
-------------------------------------------------------------------
/share/apps/modules/Modules/modulefiles/mkl/13.1.0:
module-whatis Intel MKL
module-whatis Version: 13.1.0
module-whatis Category: compiler, runtime support
module-whatis Description: Intel Compiler Family (C/C++/Fortran for x86_64)
module-whatis URL: http://www.intel.com/cd/software/products/asmo-na/eng/compilers/284132.htm
setenv MKL_ROOT /share/apps/intel/composer_xe_2013.2.146/composer_xe_2013.2.146/mkl
-------------------------------------------------------------------
2 . 检查编译器, 运行库, 路径无误
which ifort
给出
/share/apps/intel/composer_xe_2013.2.146/bin/ifort
which mpiifort
给出
/share/apps/intel/impi/4.1.0.030/intel64/bin/mpiifort
which mpirun
给出
/share/apps/intel/impi/4.1.0.030/intel64/bin/mpirun
下载VASP源码, vasp.5.2.12.tar.gz
与vasp.5.lib.tar.gz
解压
tar -xzvf vasp.5.2.12.tar.gz
, 得文件夹 vasp.5.2
tar -xzvf vasp.5.lib.tar.gz
, 得文件夹 vasp.5.lib
编译库文件, 简单, 直接使用makefile.linux_ifc_P4
将19行FC=ifc
改为FC=mpiifort
make -f makefile.linux_ifc_P4
得libdmy.a
和linpack_double.o
, 即成功
编译主程序, 复杂, 牵涉到数学库, FFT库, 并行库的选择, 需要修改makefile.linux_ifc_P4
.
原则是尽可能使用Intel自家的东西, 简单且效率好, 故使用MKL及其自带的FFTW, 并行库使用IntelMPI
编译器选项可在Intel官网查询
一份修改好的makefile及其简单注释如下
将其保存为makefile
make
得vasp
即成功, 编译中有警告, 但不致命
<table class="highlighttable"><th colspan="2" style="text-align:left">makefile</th><tr><td><div class="linenodiv" style="background-color: #f0f0f0; padding-right: 10px"><pre style="line-height: 125%"> 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233</pre></div></td><td class="code"><div class="highlight" style="background: #f8f8f8"><pre style="line-height: 125%"><span style="color: #008800; font-style: italic"># MKL及其FFTW路径</span> <span style="color: #B8860B">MKLROOT</span><span style="color: #666666">=</span>/share/apps/intel/composer_xe_2013.2.146/composer_xe_2013.2.146/mkl <span style="color: #B8860B">FFTWROOT</span><span style="color: #666666">=</span><span style="color: #BB6688; font-weight: bold">${</span><span style="color: #B8860B">MKLROOT</span><span style="color: #BB6688; font-weight: bold">}</span>/include/fftw
<span style="color: #008800; font-style: italic"># 扩展名</span> <span style="color: #00A000">.SUFFIXES</span><span style="color: #666666">:</span> .inc .f .f90 .F
<span style="color: #008800; font-style: italic"># 预处理扩展名</span> <span style="color: #B8860B">SUFFIX</span><span style="color: #666666">=</span>.f90
<span style="color: #008800; font-style: italic"># MPI Fortran编译器, 链接器, 可使用绝对路径</span> <span style="color: #008800; font-style: italic"># 增加FFTW路径, 以便使用MKL自带的FFTW</span> <span style="color: #B8860B">FC</span><span style="color: #666666">=</span>mpiifort -I<span style="color: #BB6688; font-weight: bold">${</span><span style="color: #B8860B">FFTWROOT</span><span style="color: #BB6688; font-weight: bold">}</span> <span style="color: #B8860B">FCL</span><span style="color: #666666">=</span><span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #008800; font-style: italic"># fpp预处理选项</span> <span style="color: #B8860B">CPP_</span><span style="color: #666666">=</span>fpp -f_com<span style="color: #666666">=</span>no -free -w0 <span style="color: #B8860B">$*</span>.F <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #008800; font-style: italic"># 编译选项. 注意</span> <span style="color: #008800; font-style: italic"># 1. 行尾必须有空格, 数目不限</span> <span style="color: #008800; font-style: italic"># 2. byterecl必须使用, 否则WAVECAR文件极大</span> <span style="color: #B8860B">FFLAGS</span> <span style="color: #666666">=</span> -FR -lowercase -assume byterecl
<span style="color: #008800; font-style: italic"># 优化选项</span> <span style="color: #008800; font-style: italic"># 增加 -xHost -axAVX</span> <span style="color: #B8860B">OFLAG</span><span style="color: #666666">=</span>-O2 -ip -ftz -xHost -axAVX
<span style="color: #008800; font-style: italic"># 其他编译选项</span> <span style="color: #B8860B">OFLAG_HIGH</span> <span style="color: #666666">=</span> <span style="color: #AA22FF; font-weight: bold">$(</span>OFLAG<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #B8860B">OBJ_HIGH</span> <span style="color: #666666">=</span> <span style="color: #B8860B">OBJ_NOOPT</span> <span style="color: #666666">=</span> <span style="color: #B8860B">DEBUG</span> <span style="color: #666666">=</span> -FR -O0 <span style="color: #B8860B">INLINE</span> <span style="color: #666666">=</span> <span style="color: #AA22FF; font-weight: bold">$(</span>OFLAG<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #008800; font-style: italic"># MKL, BLAS, LAPACK使用选项</span> <span style="color: #008800; font-style: italic"># 1. CPP选项中必须设置 -DRPROMU_DGEMV -DRACCMU-DGEMV</span> <span style="color: #008800; font-style: italic"># 2. 使用静态库, 速度可能稍快</span> <span style="color: #008800; font-style: italic"># 3. 可参考https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor</span> <span style="color: #B8860B">BLAS</span><span style="color: #666666">=</span><span style="color: #AA22FF; font-weight: bold">$(</span>MKLROOT<span style="color: #AA22FF; font-weight: bold">)</span>/lib/intel64/libmkl_blas95_lp64.a <span style="color: #B8860B">LAPACK</span><span style="color: #666666">=</span><span style="color: #AA22FF; font-weight: bold">$(</span>MKLROOT<span style="color: #AA22FF; font-weight: bold">)</span>/lib/intel64/libmkl_lapack95_lp64.a
<span style="color: #008800; font-style: italic"># 链接选项, 使用静态库</span> <span style="color: #B8860B">LINK</span><span style="color: #666666">=</span>-Wl,--start-group <span style="color: #BB6622; font-weight: bold">\</span> <span style="color: #AA22FF; font-weight: bold">$(</span>MKLROOT<span style="color: #AA22FF; font-weight: bold">)</span>/lib/intel64/libmkl_intel_lp64.a <span style="color: #BB6622; font-weight: bold">\</span> <span style="color: #AA22FF; font-weight: bold">$(</span>MKLROOT<span style="color: #AA22FF; font-weight: bold">)</span>/lib/intel64/libmkl_core.a <span style="color: #BB6622; font-weight: bold">\</span> <span style="color: #AA22FF; font-weight: bold">$(</span>MKLROOT<span style="color: #AA22FF; font-weight: bold">)</span>/lib/intel64/libmkl_intel_thread.a <span style="color: #BB6622; font-weight: bold">\</span> -Wl,--end-group <span style="color: #BB6622; font-weight: bold">\</span> -lpthread -liomp5 -lmpi -lm
<span style="color: #008800; font-style: italic"># CPP并行选项</span> <span style="color: #008800; font-style: italic"># NGZhalf charge density reduced in Z direction</span> <span style="color: #008800; font-style: italic"># wNGZhalf gamma point only reduced in Z direction</span> <span style="color: #008800; font-style: italic"># scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)</span> <span style="color: #008800; font-style: italic"># avoidalloc avoid ALLOCATE if possible</span> <span style="color: #008800; font-style: italic"># PGF90 work around some for some PGF90 / IFC bugs</span> <span style="color: #008800; font-style: italic"># CACHE-SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD</span> <span style="color: #008800; font-style: italic"># RPROMU-DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)</span> <span style="color: #008800; font-style: italic"># RACCMU-DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)</span> <span style="color: #008800; font-style: italic"># tbdyn MD package of Tomas Bucko</span> <span style="color: #B8860B">CPP</span> <span style="color: #666666">=</span> <span style="color: #AA22FF; font-weight: bold">$(</span>CPP_<span style="color: #AA22FF; font-weight: bold">)</span> -DMPI -DHOST<span style="color: #666666">=</span><span style="color: #BB6622; font-weight: bold">\"</span>LinuxIFC<span style="color: #BB6622; font-weight: bold">\"</span> -DIFC <span style="color: #BB6622; font-weight: bold">\</span> -DCACHE_SIZE<span style="color: #666666">=4000</span> -DPGF90 -Davoidalloc -DNGZhalf <span style="color: #BB6622; font-weight: bold">\</span> -DMPI_BLOCK<span style="color: #666666">=8000</span> <span style="color: #BB6622; font-weight: bold">\</span> -DRPROMU_DGEMV -DRACCMU_DGEMV
<span style="color: #008800; font-style: italic"># MPI库</span> <span style="color: #B8860B">LIB</span> <span style="color: #666666">=</span> -L../vasp.5.lib -ldmy <span style="color: #BB6622; font-weight: bold">\</span> ../vasp.5.lib/linpack_double.o <span style="color: #AA22FF; font-weight: bold">$(</span>LAPACK<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>BLAS<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #008800; font-style: italic"># 使用MKL自带的FFTW</span> <span style="color: #B8860B">FFT3D</span> <span style="color: #666666">=</span> fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o <span style="color: #008800; font-style: italic"># 或使用VASP自带的FFTW</span> <span style="color: #008800; font-style: italic">#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o</span>
<span style="color: #008800; font-style: italic"># 一般规则, 编译命令行, 以下不可修改</span> <span style="color: #B8860B">BASIC</span><span style="color: #666666">=</span> symmetry.o symlib.o lattlib.o random.o
<span style="color: #B8860B">SOURCE</span><span style="color: #666666">=</span> base.o mpi.o smart_allocate.o xml.o <span style="color: #BB6622; font-weight: bold">\</span> constant.o jacobi.o main_mpi.o scala.o <span style="color: #BB6622; font-weight: bold">\</span> asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o <span style="color: #BB6622; font-weight: bold">\</span> radial.o pseudo.o gridq.o ebs.o <span style="color: #BB6622; font-weight: bold">\</span> mkpoints.o wave.o wave_mpi.o wave_high.o <span style="color: #BB6622; font-weight: bold">\</span> <span style="color: #AA22FF; font-weight: bold">$(</span>BASIC<span style="color: #AA22FF; font-weight: bold">)</span> nonl.o nonlr.o nonl_high.o dfast.o choleski2.o <span style="color: #BB6622; font-weight: bold">\</span> mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o <span style="color: #BB6622; font-weight: bold">\</span> constrmag.o cl_shift.o relativistic.o LDApU.o <span style="color: #BB6622; font-weight: bold">\</span> paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o <span style="color: #BB6622; font-weight: bold">\</span> mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o <span style="color: #BB6622; font-weight: bold">\</span> dos.o elf.o tet.o tetweight.o hamil_rot.o <span style="color: #BB6622; font-weight: bold">\</span> steep.o chain.o dyna.o sphpro.o us.o core_rel.o <span style="color: #BB6622; font-weight: bold">\</span> aedens.o wavpre.o wavpre_noio.o broyden.o <span style="color: #BB6622; font-weight: bold">\</span> dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o <span style="color: #BB6622; font-weight: bold">\</span> brent.o stufak.o fileio.o opergrid.o stepver.o <span style="color: #BB6622; font-weight: bold">\</span> chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o <span style="color: #BB6622; font-weight: bold">\</span> mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o <span style="color: #BB6622; font-weight: bold">\</span> hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o <span style="color: #BB6622; font-weight: bold">\</span> force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o <span style="color: #BB6622; font-weight: bold">\</span> electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o <span style="color: #BB6622; font-weight: bold">\</span> optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o <span style="color: #BB6622; font-weight: bold">\</span> hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o <span style="color: #BB6622; font-weight: bold">\</span> lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o <span style="color: #BB6622; font-weight: bold">\</span> linear_optics.o linear_response.o <span style="color: #BB6622; font-weight: bold">\</span> setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o <span style="color: #BB6622; font-weight: bold">\</span> ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o <span style="color: #BB6622; font-weight: bold">\</span> ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o <span style="color: #BB6622; font-weight: bold">\</span> rmm-diis_mlr.o linear_response_NMR.o
<span style="color: #00A000">vasp</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SOURCE</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">FFT</span>3<span style="color: #B8860B">D</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">INC</span><span style="color: #AA22FF; font-weight: bold">)</span> main.o rm -f vasp <span style="color: #AA22FF; font-weight: bold">$(</span>FCL<span style="color: #AA22FF; font-weight: bold">)</span> -o vasp main.o <span style="color: #AA22FF; font-weight: bold">$(</span>SOURCE<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFT3D<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>LIB<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>LINK<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">makeparam</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SOURCE</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">FFT</span>3<span style="color: #B8860B">D</span><span style="color: #AA22FF; font-weight: bold">)</span> makeparam.o main.F <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">INC</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FCL<span style="color: #AA22FF; font-weight: bold">)</span> -o makeparam <span style="color: #AA22FF; font-weight: bold">$(</span>LINK<span style="color: #AA22FF; font-weight: bold">)</span> makeparam.o <span style="color: #AA22FF; font-weight: bold">$(</span>SOURCE<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFT3D<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>LIB<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">zgemmtest</span><span style="color: #666666">:</span> zgemmtest.o base.o random.o <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">INC</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FCL<span style="color: #AA22FF; font-weight: bold">)</span> -o zgemmtest <span style="color: #AA22FF; font-weight: bold">$(</span>LINK<span style="color: #AA22FF; font-weight: bold">)</span> zgemmtest.o random.o base.o <span style="color: #AA22FF; font-weight: bold">$(</span>LIB<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">dgemmtest</span><span style="color: #666666">:</span> dgemmtest.o base.o random.o <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">INC</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FCL<span style="color: #AA22FF; font-weight: bold">)</span> -o dgemmtest <span style="color: #AA22FF; font-weight: bold">$(</span>LINK<span style="color: #AA22FF; font-weight: bold">)</span> dgemmtest.o random.o base.o <span style="color: #AA22FF; font-weight: bold">$(</span>LIB<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">ffttest</span><span style="color: #666666">:</span> base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">FFT</span>3<span style="color: #B8860B">D</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">INC</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FCL<span style="color: #AA22FF; font-weight: bold">)</span> -o ffttest <span style="color: #AA22FF; font-weight: bold">$(</span>LINK<span style="color: #AA22FF; font-weight: bold">)</span> ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o <span style="color: #AA22FF; font-weight: bold">$(</span>FFT3D<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>LIB<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">kpoints</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SOURCE</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">FFT</span>3<span style="color: #B8860B">D</span><span style="color: #AA22FF; font-weight: bold">)</span> makekpoints.o main.F <span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">INC</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FCL<span style="color: #AA22FF; font-weight: bold">)</span> -o kpoints <span style="color: #AA22FF; font-weight: bold">$(</span>LINK<span style="color: #AA22FF; font-weight: bold">)</span> makekpoints.o <span style="color: #AA22FF; font-weight: bold">$(</span>SOURCE<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFT3D<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>LIB<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">clean</span><span style="color: #666666">:</span> -rm -f .g .f .o .L .mod .f90; touch *.F
<span style="color: #00A000">main.o</span><span style="color: #666666">:</span> main<span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SUFFIX</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)$(</span>DEBUG<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c main<span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">xcgrad.o</span><span style="color: #666666">:</span> xcgrad<span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SUFFIX</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INLINE<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c xcgrad<span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">xcspin.o</span><span style="color: #666666">:</span> xcspin<span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SUFFIX</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INLINE<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c xcspin<span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">makeparam.o</span><span style="color: #666666">:</span> makeparam<span style="color: #AA22FF; font-weight: bold">$(</span><span style="color: #B8860B">SUFFIX</span><span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)$(</span>DEBUG<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c makeparam<span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">makeparam$(SUFFIX)</span><span style="color: #666666">:</span> makeparam.F main.F <span style="color: #008800; font-style: italic">#</span> <span style="color: #008800; font-style: italic"># MIND: I do not have a full dependency list for the include</span> <span style="color: #008800; font-style: italic"># and MODULES: here are only the minimal basic dependencies</span> <span style="color: #008800; font-style: italic"># if one strucuture is changed then touch-dep must be called</span> <span style="color: #008800; font-style: italic"># with the corresponding name of the structure</span> <span style="color: #008800; font-style: italic">#</span> <span style="color: #00A000">base.o</span><span style="color: #666666">:</span> base.inc base.F <span style="color: #00A000">mgrid.o</span><span style="color: #666666">:</span> mgrid.inc mgrid.F <span style="color: #00A000">constant.o</span><span style="color: #666666">:</span> constant.inc constant.F <span style="color: #00A000">lattice.o</span><span style="color: #666666">:</span> lattice.inc lattice.F <span style="color: #00A000">setex.o</span><span style="color: #666666">:</span> setexm.inc setex.F <span style="color: #00A000">pseudo.o</span><span style="color: #666666">:</span> pseudo.inc pseudo.F <span style="color: #00A000">poscar.o</span><span style="color: #666666">:</span> poscar.inc poscar.F <span style="color: #00A000">mkpoints.o</span><span style="color: #666666">:</span> mkpoints.inc mkpoints.F <span style="color: #00A000">wave.o</span><span style="color: #666666">:</span> wave.F <span style="color: #00A000">nonl.o</span><span style="color: #666666">:</span> nonl.inc nonl.F <span style="color: #00A000">nonlr.o</span><span style="color: #666666">:</span> nonlr.inc nonlr.F
<span style="color: #00A000">$(OBJ_HIGH)</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>OFLAG_HIGH<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">$(OBJ_NOOPT)</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">fft3dlib_f77.o</span><span style="color: #666666">:</span> fft3dlib_f77.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>F77<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS_F77<span style="color: #AA22FF; font-weight: bold">)</span> -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">.F.o</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>OFLAG<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">.F$(SUFFIX)</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #00A000">$(SUFFIX).o</span><span style="color: #666666">:</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FFLAGS<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>OFLAG<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>INCS<span style="color: #AA22FF; font-weight: bold">)</span> -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #008800; font-style: italic"># special rules</span> <span style="color: #008800; font-style: italic">#-----------------------------------------------------------------------</span> <span style="color: #008800; font-style: italic"># these special rules are cummulative (that is once failed</span> <span style="color: #008800; font-style: italic"># in one compiler version, stays in the list forever)</span> <span style="color: #008800; font-style: italic"># -tpp5|6|7 P, PII-PIII, PIV</span> <span style="color: #008800; font-style: italic"># -xW use SIMD (does not pay of on PII, since fft3d uses double prec)</span> <span style="color: #008800; font-style: italic"># all other options do no affect the code performance since -O1 is used</span>
<span style="color: #00A000">fft3dlib.o </span><span style="color: #666666">:</span> fft3dlib.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O2 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">fft3dfurth.o </span><span style="color: #666666">:</span> fft3dfurth.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">fftw3d.o </span><span style="color: #666666">:</span> fftw3d.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">wave_high.o </span><span style="color: #666666">:</span> wave_high.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">radial.o </span><span style="color: #666666">:</span> radial.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">symlib.o </span><span style="color: #666666">:</span> symlib.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">symmetry.o </span><span style="color: #666666">:</span> symmetry.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">wave_mpi.o </span><span style="color: #666666">:</span> wave_mpi.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">wave.o </span><span style="color: #666666">:</span> wave.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">dynbr.o </span><span style="color: #666666">:</span> dynbr.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">asa.o </span><span style="color: #666666">:</span> asa.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">broyden.o </span><span style="color: #666666">:</span> broyden.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O2 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">us.o </span><span style="color: #666666">:</span> us.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O1 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span>
<span style="color: #00A000">LDApU.o </span><span style="color: #666666">:</span> LDApU.F <span style="color: #AA22FF; font-weight: bold">$(</span>CPP<span style="color: #AA22FF; font-weight: bold">)</span> <span style="color: #AA22FF; font-weight: bold">$(</span>FC<span style="color: #AA22FF; font-weight: bold">)</span> -FR -lowercase -O2 -c <span style="color: #B8860B">$*</span><span style="color: #AA22FF; font-weight: bold">$(</span>SUFFIX<span style="color: #AA22FF; font-weight: bold">)</span> </pre></div> </td></tr></table>
利用VASP自带的bench.Hg.tar.gz
进行测试
1 . 解压 tar -xzvf bench.Hg.tar.gz
2 . 复制INCAR
, KPOINTS
, POSCAR
, POTCAR
四个文件到vasp.5.2
文件夹下
3 . 单核运行 ./vasp
, 耗时45.221s, 屏幕输出
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.5.2.12 11Nov11 complex
......
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.514507058760E+05 -0.51451E+05 -0.13177E+05 316 0.780E+02
RMM: 2 -0.527604338595E+05 -0.13097E+04 -0.23675E+04 316 0.234E+02
RMM: 3 -0.529743353776E+05 -0.21390E+03 -0.41254E+03 316 0.116E+02
RMM: 4 -0.531145169975E+05 -0.14018E+03 -0.15769E+03 316 0.784E+01
RMM: 5 -0.531789029672E+05 -0.64386E+02 -0.67142E+02 316 0.452E+01
RMM: 6 -0.532264453365E+05 -0.47542E+02 -0.47991E+02 720 0.309E+01
RMM: 7 -0.532330334403E+05 -0.65881E+01 -0.94371E+01 762 0.919E+00 0.871E+00
RMM: 8 -0.532322794427E+05 0.75400E+00 -0.37182E+01 697 0.816E+00 0.265E+00
RMM: 9 -0.532327283030E+05 -0.44886E+00 -0.88476E+00 702 0.383E+00 0.129E+00
RMM: 10 -0.532327148448E+05 0.13458E-01 -0.69686E-01 695 0.120E+00 0.550E-01
RMM: 11 -0.532327089541E+05 0.58908E-02 -0.18550E-01 693 0.501E-01 0.247E-01
RMM: 12 -0.532327075118E+05 0.14423E-02 -0.34613E-02 691 0.226E-01 0.756E-02
RMM: 13 -0.532327075990E+05 -0.87187E-04 -0.65477E-03 688 0.823E-02
1 F= -.53232708E+05 E0= -.53232710E+05 d E =0.749678E-02
4 . 多核并行 mpirun -np 12 ./vasp
, 耗时7.931s, 屏幕输出
running on 12 nodes
distr: one band on 3 nodes, 4 groups
vasp.5.2.12 11Nov11 complex
......
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.514507058760E+05 -0.51451E+05 -0.13177E+05 316 0.780E+02
RMM: 2 -0.527604338595E+05 -0.13097E+04 -0.23675E+04 316 0.234E+02
RMM: 3 -0.529743353776E+05 -0.21390E+03 -0.41254E+03 316 0.116E+02
RMM: 4 -0.531145169975E+05 -0.14018E+03 -0.15769E+03 316 0.784E+01
RMM: 5 -0.531789029672E+05 -0.64386E+02 -0.67142E+02 316 0.452E+01
RMM: 6 -0.532264453365E+05 -0.47542E+02 -0.47991E+02 720 0.309E+01
RMM: 7 -0.532330334403E+05 -0.65881E+01 -0.94371E+01 762 0.919E+00 0.871E+00
RMM: 8 -0.532322794427E+05 0.75400E+00 -0.37182E+01 697 0.816E+00 0.265E+00
RMM: 9 -0.532327283030E+05 -0.44886E+00 -0.88476E+00 702 0.383E+00 0.129E+00
RMM: 10 -0.532327148448E+05 0.13458E-01 -0.69686E-01 695 0.120E+00 0.550E-01
RMM: 11 -0.532327089541E+05 0.58908E-02 -0.18550E-01 693 0.501E-01 0.247E-01
RMM: 12 -0.532327075118E+05 0.14423E-02 -0.34613E-02 691 0.226E-01 0.756E-02
RMM: 13 -0.532327075990E+05 -0.87187E-04 -0.65477E-03 688 0.823E-02
1 F= -.53232708E+05 E0= -.53232710E+05 d E =0.749678E-02
多核与单核结果一致, 说明并行无误
5 . 将OSZICAR
与OSZICAR.ref
, OUTCAR
与OUTCAR.ref
做比较, 所得结果有所不同, 原因在于OSZICAR.ref
与OUTCAR.ref
所用版本为vasp.4.4.4 10Jan99
cpp
中打开-DwNGZhalf
即可magicmonk
OFLAG中增加的-ftz -xHost -axAVX各是什么含义?2014-08-26 21:54:24 Jerkwin
这是为了使编译后的程序在不同架构的机器上都可以使用, 具体的含义你可查看ifort的option. 我在编译时一般都使用这些选项
2014-08-27 11:28:08 magicmonk
还有一点不太明白,希望楼主解答一下:”# 链接选项, 使用静态库“部分 下面的最后一行-lpthread -liomp5 -lmpi -lm,楼主是直接按照mkl那个网址的提示写得吗?不知道具体都是什么含义?还有libmkl_intel_thread.a这个库,与libmkl_sequential.a有何不同,一直查不到相关信息。
Jerkwin
ifort手册里有对编译选项的说明. libmkl_intel_thread.a是多线程的库, libmkl_sequential.a是串行的库. 如果能用多线程就尽量用, 速度可能快些. 如果不能使用多线程, 就用串行库.
评论被放到垃圾箱里了, 这才看到. 希望还能对你有用.magicmonk
谢谢您的耐心解答,我还想问一下,在什么情况下不能使用多线程的库?如果我在写Makefile时选择多线程库,而且最后编译以及运行测试没报错,是否可以说明“能使用多线程的库”?2014-12-16 23:11:33 Jerkwin
非常具体地指出什么情况可以使用多线程库, 什么情况不能使用, 我还没有那个本事. 按我的理解, 不使用MPI/OpenMP时, 如果编译运行测试通过没有问题, 就使用多线程. 在我们使用的机器上, ~/.bashrc里面都有下面的设置:
#if using goto/mkl blas with mpi these should be set to 1 unless you want hybrid mpi/openmp
export GOTO_NUM_THREADS=1 \\
OMP_NUM_THREADS=1 \\
MKL_NUM_THREADS=1
你可以参考一下.
2014-11-26 09:30:23 金鹏_
这blog碉堡了
2014-11-29 00:22:21 Jerkwin
谢谢. 觉得有用就好. 欢迎留言.
2014-12-08 10:57:52 Afei
你这个blog做得很有意思,不知道你是否了解FFLAGS和CPP中的DMPI_BLOCK这些参数的意义呢?我看到很多地方都不一样,头疼
2014-12-09 08:12:42 Jerkwin
DMPI_BLOCK这是MPI block的大小, 和机器有关的选项, 一般按默认的就是了.
好多选项都是与机器相关的, 深究起来很复杂, 也没有太大的意义, 只要编译能过, 运行没问题就可以了.
我们不是专门做速度优化的, 这些选项没有必要搞得很清楚.
2015-11-02 22:15:08 高志斌
群主,您好,我是同济的学生,刚开始接触VASP 安装,遇到一些问题,能加您qq 吗? 我的是 qq: 155155943 , 希望和您交流讨论!~
2015-12-31 19:26:53 binarec
请问如何实现intel编译环境和VASP的模块化安装?
Jerkwin
你是系统管理员么? 是的话, 可以使用module, 将它们放到module里面去. 这样只要module load一下就可以使用了.binarec
自己搭的单机,是系统管理员
我看看module的相关知识
把这些放到module里去是基于什么考虑呢?提高性能?还是提高管理性?Jerkwin
单机的话没有必要弄的这么麻烦, module是大型集群使用的, 用以方便使用各种环境及程序.binarec
嗯,我明白了,非常感谢!