diff --git a/v/VASP/VASP-5.4.4-intel-2017a-CUDA-8.0.44-mkl=sequential.eb b/v/VASP/VASP-5.4.4-intel-2016a-CUDA-8.0.44-mkl=sequential.eb similarity index 85% rename from v/VASP/VASP-5.4.4-intel-2017a-CUDA-8.0.44-mkl=sequential.eb rename to v/VASP/VASP-5.4.4-intel-2016a-CUDA-8.0.44-mkl=sequential.eb index d2f6d948..dab1b470 100644 --- a/v/VASP/VASP-5.4.4-intel-2017a-CUDA-8.0.44-mkl=sequential.eb +++ b/v/VASP/VASP-5.4.4-intel-2016a-CUDA-8.0.44-mkl=sequential.eb @@ -2,7 +2,7 @@ easyblock = 'MakeCp' name = 'VASP' version = '5.4.4' -versionsuffix = 'CUDA-8.0.44-mkl=sequential' +versionsuffix = '-CUDA-8.0.44-mkl=sequential' homepage = 'http://www.vasp.at' description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale @@ -26,7 +26,6 @@ prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' # path to libfftw3xf_intel.a is hardcoded in makefile.include prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && ' -#prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && ' # remove mkl flag to prevent mixing dynamic libs with the static libs in LIBBLACS/SCALAPACK prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && ' @@ -49,10 +48,10 @@ buildopts = 'std gam ncl gpu gpu_ncl' parallel = 1 -files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')] +files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl', 'bin/vasp_gpu_ncl', 'bin/vasp_gpu'], 'bin')] sanity_check_paths = { - 'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], + 'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl', 'bin/vasp_gpu_ncl', 'bin/vasp_gpu'], 'dirs': [] }