FFTW:<\/p>\n
.\/configure –enable-float –enable-shared –enable-sse2
\nmake -j N
\nmake install<\/p>\n
===<\/p>\n
Gromacs:<\/p>\n
$ tar xvfz gromacs-x.y.z.tar.gz
\n$ ls
\ngromacs-x.y.z
\n$ mkdir build
\n$ cd build
\n$ cmake ..\/gromacs-x.y.z -DCMAKE_INSTALL_PREFIX=\/home\/yourUser\/opt\/gromacs.x.y.z -DGMX_CPU_ACCELERATION=SSE2 -DGMX_SIMD=SSE2
\n$ make -j N
\n$ make install<\/p>\n
===<\/p>\n
LAMMPS:<\/p>\n
$ git clone git:\/\/git.lammps.org\/lammps-ro.git LAMMPS
\n$ make yes-molecule
\n$ make\u00a0mpi<\/p>\n
===<\/p>\n
To the\u00a0.bashrc add:<\/p>\n
#Gromacs<\/p>\n
source \/home\/yourUser\/opt\/gromacs.x.y.z\/bin\/GMXRC
\n#or source \/your\/installation\/prefix\/here\/bin\/GMXRC<\/p>\n
#LAMMPS
\nexport LD_LIBRARY_PATH=~\/LAMMPS\/src:$LD_LIBRARY_PATH
\nexport PATH=~\/LAMMPS\/src:$PATH<\/p>\n","protected":false},"excerpt":{"rendered":"
FFTW: .\/configure –enable-float –enable-shared –enable-sse2 make -j N make install === Gromacs: $ tar xvfz gromacs-x.y.z.tar.gz $ ls gromacs-x.y.z $ mkdir build $ cd build $ cmake ..\/gromacs-x.y.z -DCMAKE_INSTALL_PREFIX=\/home\/yourUser\/opt\/gromacs.x.y.z -DGMX_CPU_ACCELERATION=SSE2 -DGMX_SIMD=SSE2 $ make -j N $ make install === LAMMPS: $ git clone git:\/\/git.lammps.org\/lammps-ro.git LAMMPS $ make yes-molecule $ make\u00a0mpi === To the\u00a0.bashrc add: #Gromacs… Read More<\/a><\/p>\n","protected":false},"author":5,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[12,33],"tags":[31,34],"class_list":["post-139","post","type-post","status-publish","format-standard","hentry","category-know-how","category-notes","tag-hpc","tag-software"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/139","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=139"}],"version-history":[{"count":19,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/139\/revisions"}],"predecessor-version":[{"id":343,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/139\/revisions\/343"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=139"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=139"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=139"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}