{chem}[foss/2019b,fosscuda/2019b] NAMD v2.14

easybuild/easyconfigs/n/NAMD/NAMD-2.14-foss-2019b-mpi.eb

@@ -0,0 +1,28 @@
+name = 'NAMD'
+version = '2.14'
+versionsuffix = '-mpi'
+
+homepage = 'https://www.ks.uiuc.edu/Research/namd/'
+description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of
+ large biomolecular systems."""
+
+toolchain = {'name': 'foss', 'version': '2019b'}
+toolchainopts = {'usempi': True, 'openmp': False, 'pic': True}
+
+source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/']
+sources = ['%(name)s_%(version)s_Source.tar.gz']
+checksums = ['34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235']
+
+dependencies = [
+    ('Tcl', '8.6.9'),
+    ('FFTW', '3.3.8'),
+]
+
+# /bin/csh is required by 'config' script
+osdependencies = ['tcsh']
+
+# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try.
+charm_arch = "mpi-linux-x86_64"
+charm_extra_cxxflags = '-fpermissive'
+
+moduleclass = 'chem'

easybuild/easyconfigs/n/NAMD/NAMD-2.14-fosscuda-2019b.eb

@@ -0,0 +1,31 @@
+name = 'NAMD'
+version = '2.14'
+
+homepage = 'https://www.ks.uiuc.edu/Research/namd/'
+description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of
+ large biomolecular systems."""
+
+toolchain = {'name': 'fosscuda', 'version': '2019b'}
+toolchainopts = {'usempi': False, 'openmp': False, 'pic': True}
+
+source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/']
+sources = [{'filename': 'NAMD_%(version)s_Source.tar.gz'}]
+# support for GCC 8+ on POWER
+patches = ["%(name)s-%(version)s_Linux-POWER-cuda.patch"]
+checksums = [
+    '34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235',  # NAMD_2.14_Source.tar.gz
+    'db4aeb482dfa805c859ea18940026395763169e0257401ee5341ca550029031c',  # NAMD-2.14_Linux-POWER-cuda.patch
+]
+
+dependencies = [
+    ('Tcl', '8.6.9'),
+    ('FFTW', '3.3.8'),
+]
+
+# /bin/csh is required by 'config' script
+osdependencies = ['tcsh']
+
+charm_arch = "multicore-linux-%(arch)s"
+charm_extra_cxxflags = '-fpermissive'
+
+moduleclass = 'chem'

easybuild/easyconfigs/n/NAMD/NAMD-2.14_Linux-POWER-cuda.patch

@@ -0,0 +1,26 @@
+For POWER and gcc 8+ we need to set -std=c++11 to avoid 'error: identifier “__ieee128” is undefined'
+
+author: Andrew Edmondson (University Birmingham)
+
+--- arch/Linux-POWER.cuda.orig	2020-08-05 18:51:20.000000000 +0100
++++ arch/Linux-POWER.cuda	2020-08-11 11:24:49.471069513 +0100
+@@ -13,5 +13,6 @@
+ CUDA=$(CUDAFLAGS) -I. $(CUBINCL) $(CUDAINCL) 
+ CUDACC=$(CUDADIR)/bin/nvcc -Xcompiler "-m64"
+
+-CUDACCOPTS=-O3 --maxrregcount 48 $(CUDAGENCODE) $(CUDA) -use_fast_math
++# For POWER and gcc 8+ we need to set -std=c++11 to avoid 'error: identifier “__ieee128” is undefined'
++CUDACCOPTS=-O3 --maxrregcount 48 $(CUDAGENCODE) $(CUDA) -use_fast_math -std=c++11
+
+--- arch/Linux-POWER-g++.arch.orig	2020-08-11 11:34:22.373336634 +0100
++++ arch/Linux-POWER-g++.arch	2020-08-11 11:33:37.085528433 +0100
+@@ -2,7 +2,8 @@
+ CHARMARCH = multicore-linux-ppc
+
+ CXX = g++ -m64 -std=c++11
+-CXXOPTS = -O3 -fexpensive-optimizations -ffast-math 
++# For POWER and gcc 8+ we need to set -std=c++11 to avoid 'error: identifier “__ieee128” is undefined'
++CXXOPTS = -O3 -fexpensive-optimizations -ffast-math -std=c++11
+ CC = gcc -m64
+ COPTS = -O3 -fexpensive-optimizations -ffast-math
+