diff options
Diffstat (limited to 'lib/sunhpc/commands/soft/gromacs/__init__.py')
| -rw-r--r-- | lib/sunhpc/commands/soft/gromacs/__init__.py | 64 |
1 files changed, 23 insertions, 41 deletions
diff --git a/lib/sunhpc/commands/soft/gromacs/__init__.py b/lib/sunhpc/commands/soft/gromacs/__init__.py index 1029ef1..8c7c60e 100644 --- a/lib/sunhpc/commands/soft/gromacs/__init__.py +++ b/lib/sunhpc/commands/soft/gromacs/__init__.py @@ -31,18 +31,12 @@ class Command(command): Specifies the software install path. Default: /share/apps/soft </param> - <param type="path" name="envs"> - Specifies the environment variable storage path. Default: /share/apps/envs + <param type="path" name="cuda"> + Specifies the cuda path. Default: /usr/local/cuda </param> - <param type="Bool" name="serial"> - Enable serial. Default: yes - </param> - <param type="Bool" name="mpi"> - Enable MPI. Default: yes - </param> - <param type="Bool" name="gpu"> - Enable GPU. Default: yes + <param type="path" name="envs"> + Specifies the environment variable storage path. Default: /share/apps/envs </param> <example cmd='soft mpi prefix=/share/apps/soft/xxx version=x.x.x'> @@ -51,15 +45,12 @@ class Command(command): """ def run(self, params, args): - (prefix, cudapath, envs, source, version, serial, mpi, gpu) = self.fillParams([ + (prefix, cudapath, envs, source, version) = self.fillParams([ ('prefix', '/share/apps/soft'), ('cudapath', '/usr/local/cuda'), ('envs', '/share/apps/envs'), ('source', '/mnt/usb'), ('version', None), - ('serial', False), - ('mpi', False), - ('gpu', False), ]) softname = 'gromacs' @@ -75,10 +66,16 @@ class Command(command): self.create_dirs(prefix, source, envs, version, softname, suffname, dirsname) - self.build(serial, mpi, gpu, cudapath, envs) - #self.clean() + # Execute compilation + self.build(cudapath, envs) - def build(self, serial, mpi, gpu, cudapath, envs): + # configure envs + self.writeEnvs() + + # Cleanup compile cache files + self.clean() + + def build(self, cudapath, envs): """Start build the software.""" self.cwd = os.getcwd() @@ -90,24 +87,12 @@ class Command(command): build_dirs = os.path.join(self.tmpdirs, self.basename) os.chdir(build_dirs) - if serial: - self.build_serial() - - if mpi: - self.build_mpi(envs) - - - # configure envs - self.writeEnvs() - - def build_mpi(self, envs): - self.msg('Starting compile MPI version gromacs...') - + self.msg('Starting compiling gromacs software ...') ask_yn = '' while not ask_yn: txt = 'The MPI must be loaded before installing the Groamcs mpi version?\n' txt += '\te.g,, source %s/mpich-xxx, openmpi-xxx' % envs - ask_yn = input('%s: ' % self.message(txt, tag='[+]', end='[n/y]')) + ask_yn = input('%s: ' % self.message(txt, tag='[+]', end='[no/yes/skip]')) if ask_yn in ['n', 'no']: sys.exit(0) @@ -115,18 +100,15 @@ class Command(command): cmd = 'cmake .. -DCMAKE_INSTALL_PREFIX=%s ' % self.prefix cmd += '-DGMX_BUILD_OWN_FFTW=ON ' - cmd += '-DGMX_MPI=ON ' - cmd += '-DREGRESSIONTEST_PATH=%s' % self.regress - os.system(cmd) - os.system('make && make check && make install') - self.clean() + if ask_yn in ['y', 'yes']: + cmd += '-DGMX_MPI=ON ' - def build_serial(self): - self.msg('Starting compile serial version gromacs...') - self.preceding() + if os.path.exists(cudapath): + cmd += '-DGMX_GPU=CUDA ' + cmd += '-DCUDA_TOOLKIT_ROOT_DIR=%s ' % cudapath + + # 安装双精度版，加上-DGMX_DOUBLE=ON，不过此时不兼容GPU加速 - cmd = 'cmake .. -DCMAKE_INSTALL_PREFIX=%s ' % self.prefix - cmd += '-DGMX_BUILD_OWN_FFTW=ON ' cmd += '-DREGRESSIONTEST_PATH=%s' % self.regress os.system(cmd) os.system('make && make check && make install') |