diff --git a/Golden_Repo/a/AMBER/AMBER-20-gpsmkl-2020.eb b/Golden_Repo/a/AMBER/AMBER-20-gpsmkl-2020.eb new file mode 100644 index 0000000000000000000000000000000000000000..274548aae63c3849c663d8b6d7a131af7a94bc3f --- /dev/null +++ b/Golden_Repo/a/AMBER/AMBER-20-gpsmkl-2020.eb @@ -0,0 +1,88 @@ +easyblock = 'CMakeMake' + +name = 'AMBER' +version = '20' + +homepage = 'http://ambermd.org' +description = """ +AMBER: 'Assisted Model Building with Energy Refinement' is a set of molecular +mechanics force fields and a package of molecular simulation programs. + +Citation: +D.A. Case, K. Belfon, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, +T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, G. Giambasu, +M.K. Gilson, H. Gohlke, A.W. Goetz, R. Harris, S. Izadi, S.A. Izmailov, +K. Kasavajhala, A. Kovalenko, R. Krasny, T. Kurtzman, T.S. Lee, S. LeGrand, +P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, V. Man, K.M. Merz, Y. Miao, +O. Mikhailovskii, G. Monard, H. Nguyen, A. Onufriev, F.Pan, S. Pantano, +R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, +C. Simmerling, N.R.Skrynnikov, J. Smith, J. Swails, R.C. Walker, J. Wang, +L. Wilson, R.M. Wolf, X. Wu, Y. Xiong, Y. Xue, D.M. York +and P.A. Kollman (2020), +AMBER 2020, University of California, San Francisco. +""" + +site_contacts = 'Sandipan Mohanty <s.mohanty@fz-juelich.de>' + +toolchain = {'name': 'gpsmkl', 'version': '2020'} +toolchainopts = {'pic': True} + +builddependencies = [ + ('CMake', '3.18.0'), + ('binutils', '2.34',), +] +dependencies = [ +# ('CMake', '3.18.0'), + ('FFTW', '3.3.8'), + ('Python', '3.8.5'), + ('SciPy-Stack', '2020', '-Python-%(pyver)s', ('gcccoremkl', '9.3.0-2020.2.254')), + ('Boost', '1.74.0','-nompi'), + ('flex', '2.6.3'), + ('NCCL','2.8.3-1','-CUDA-11.0'), +] +# Something in the source is causing flex 2.6.4 to SEGFAULT. Keep it at 2.6.3 +# until it is fixed. /SM 2021-05-13 + +sources = [ + 'AmberTools20.tar.bz2', + 'Amber20.tar.bz2', +] + +separate_build_dir = True +local_build_mpi_parts = "TRUE" +local_build_cuda_parts = "TRUE" +local_build_cuda_nccl = "TRUE" + +preconfigopts = "CC=gcc && CXX=g++ && COMPILER=GNU " +preconfigopts += " && cd %(builddir)s/amber20_src && " +preconfigopts += " ./update_amber --update && cd ../easybuild_obj && " + +configopts = "-DCOMPILER=GNU -DCHECK_UPDATES=OFF -DAPPLY_UPDATES=OFF -DBUILD_GUI=FALSE " +configopts += " -DINSTALL_TESTS=TRUE -DMPI=%s " % local_build_mpi_parts +configopts += " -DDOWNLOAD_MINICONDA=FALSE -DTRUST_SYSTEM_LIBS=TRUE " +configopts += " -DCUDA=%s " % local_build_cuda_parts +configopts += " -DNCCL=%s " % local_build_cuda_nccl +buildopts = 'NVCC_GENCODE="-gencode=arch=compute_70,code=sm_70 \ + -gencode=arch=compute_75,code=sm_75 \ + -gencode=arch=compute_80,code=sm_80"' + +modextravars = { + 'AMBERHOME': '%(installdir)s/', +} + +modluafooter = ''' +add_property("arch","gpu") +''' + +group = "amber" + +modloadmsg = ''' +The access to this software is restricted to members of the group "amber". +The JSC has a site licence for academic users. If you would like to get +access please see: +"http://www.fz-juelich.de/ias/jsc/EN/Expertise/Support/Software/Chemistry/AmberConfirmationOfLicence.html" +''' + +moduleclass = 'bio' + +