namd, charmpp: patch to allow build with AMD Toolchain support (#20083)

Co-authored-by: mohan babu <mohbabul@amd.com>

4 files changed, 378 insertions, 8 deletions

diff --git a/var/spack/repos/builtin/packages/charmpp/charm_6.7.1_aocc.patch b/var/spack/repos/builtin/packages/charmpp/charm_6.7.1_aocc.patch
new file mode 100644
index 0000000000..3967e5fc3e
--- /dev/null
+++ b/var/spack/repos/builtin/packages/charmpp/charm_6.7.1_aocc.patch
@@ -0,0 +1,188 @@
+diff -bur charm-6.7.1/src/arch/mpi-linux-x86_64/cc-mpicxx.sh updated-charm-6.7.1/src/arch/mpi-linux-x86_64/cc-mpicxx.sh
+--- charm-6.7.1/src/arch/mpi-linux-x86_64/cc-mpicxx.sh	2016-11-07 20:14:26.000000000 +0530
++++ updated-charm-6.7.1/src/arch/mpi-linux-x86_64/cc-mpicxx.sh	2019-08-26 16:55:40.868903291 +0530
+@@ -14,7 +14,7 @@
+ 
+ CMK_REAL_COMPILER=`$MPICXX -show 2>/dev/null | cut -d' ' -f1 `
+ case "$CMK_REAL_COMPILER" in
+-g++)   CMK_AMD64="-m64 -fPIC" ;;
++clang++)   CMK_AMD64="-m64 -fPIC" ;;
+ icpc)  CMK_AMD64="-m64";;
+ pgCC)  CMK_AMD64="-DCMK_FIND_FIRST_OF_PREDICATE=1 --no_using_std " ;;
+ FCC)   CMK_AMD64="-Kfast -DCMK_FIND_FIRST_OF_PREDICATE=1 --variadic_macros";;
+diff -bur charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh updated-charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh
+--- charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh	2016-11-07 20:14:26.000000000 +0530
++++ updated-charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh	2019-08-26 16:55:40.868903291 +0530
+@@ -1,14 +1,14 @@
+ 
+ case "$CMK_CC" in
+ mpicc*)
+-	CMK_CPP_C="gcc -E "
+-	CMK_CC="gcc -fPIC"
+-	CMK_CC_RELIABLE="gcc  -fPIC"
+-	CMK_CC_FASTEST="gcc  -fPIC"
+-	CMK_CXX="g++ -fPIC"
+-	CMK_CXXPP="gcc -E "
+-	CMK_LD="gcc"
+-	CMK_LDXX="g++"
++	CMK_CPP_C="clang -E "
++	CMK_CC="clang -fPIC"
++	CMK_CC_RELIABLE="clang  -fPIC"
++	CMK_CC_FASTEST="clang  -fPIC"
++	CMK_CXX="clang++ -fPIC"
++	CMK_CXXPP="clang -E "
++	CMK_LD="clang"
++	CMK_LDXX="clang++"
+ 
+ # native compiler for compiling charmxi, etc
+ 	CMK_NATIVE_CC="$CMK_CC"
+Only in updated-charm-6.7.1/src/arch/mpi-linux-x86_64: conv-mach-scyld.sh.orig
+Only in updated-charm-6.7.1/src/arch/mpi-linux-x86_64: conv-mach-scyld.sh.rej
+diff -bur charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach.sh updated-charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach.sh
+--- charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach.sh	2016-11-07 20:14:26.000000000 +0530
++++ updated-charm-6.7.1/src/arch/mpi-linux-x86_64/conv-mach.sh	2019-08-26 16:55:40.868903291 +0530
+@@ -23,7 +23,7 @@
+ 
+ CMK_REAL_COMPILER=`$MPICXX -show 2>/dev/null | cut -d' ' -f1 `
+ case "$CMK_REAL_COMPILER" in
+-g++) CMK_AMD64_CC="$CMK_GCC64"; CMK_AMD64_CXX="$CMK_GCC64" ;;
++clang++) CMK_AMD64_CC="$CMK_GCC64"; CMK_AMD64_CXX="$CMK_GCC64" ;;
+ pgCC)  CMK_AMD64_CC="-fPIC"; CMK_AMD64_CXX="-fPIC -DCMK_FIND_FIRST_OF_PREDICATE=1 --no_using_std " ;;
+ charmc)  echo "Error> charmc can not call AMPI's mpicxx/mpiCC wrapper! Please fix your PATH."; exit 1 ;;
+ esac
+@@ -38,10 +38,10 @@
+ CMK_LIBS="-lckqt $CMK_SYSLIBS "
+ CMK_LD_LIBRARY_PATH="-Wl,-rpath,$CHARMLIBSO/"
+ 
+-CMK_NATIVE_CC="gcc $CMK_GCC64 "
+-CMK_NATIVE_LD="gcc $CMK_GCC64 "
+-CMK_NATIVE_CXX="g++ $CMK_GCC64 "
+-CMK_NATIVE_LDXX="g++ $CMK_GCC64 "
++CMK_NATIVE_CC="clang $CMK_GCC64 "
++CMK_NATIVE_LD="clang $CMK_GCC64 "
++CMK_NATIVE_CXX="clang++ $CMK_GCC64 "
++CMK_NATIVE_LDXX="clang++ $CMK_GCC64 "
+ CMK_NATIVE_LIBS=""
+ 
+ # fortran compiler 
+@@ -51,7 +51,7 @@
+ #    CMK_FPP="/lib/cpp -P -CC"
+ #    CMK_CF90="$CMK_CF90 -fpic -fautomatic -fdollar-ok "
+ #    CMK_CF90_FIXED="$CMK_CF90 -ffixed-form "
+-#    CMK_F90LIBS="-lgfortran "
++#    CMK_F90LIBS="  "
+ #    CMK_F90_USE_MODDIR=1
+ #    CMK_F90_MODINC="-I"
+ #    CMK_MOD_NAME_ALLCAPS=
+diff -bur charm-6.7.1/src/libs/ck-libs/ckloop/Makefile updated-charm-6.7.1/src/libs/ck-libs/ckloop/Makefile
+--- charm-6.7.1/src/libs/ck-libs/ckloop/Makefile	2016-11-07 20:14:28.000000000 +0530
++++ updated-charm-6.7.1/src/libs/ck-libs/ckloop/Makefile	2019-08-26 16:55:40.852903122 +0530
+@@ -38,7 +38,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done; 
+ 
+Only in updated-charm-6.7.1/src/libs/ck-libs/ckloop: Makefile.orig
+Only in updated-charm-6.7.1/src/libs/ck-libs/ckloop: Makefile.rej
+diff -bur charm-6.7.1/src/libs/ck-libs/completion/Makefile updated-charm-6.7.1/src/libs/ck-libs/completion/Makefile
+--- charm-6.7.1/src/libs/ck-libs/completion/Makefile	2016-11-07 20:14:28.000000000 +0530
++++ updated-charm-6.7.1/src/libs/ck-libs/completion/Makefile	2019-08-26 16:55:40.852903122 +0530
+@@ -45,7 +45,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done; 
+ 
+Only in updated-charm-6.7.1/src/libs/ck-libs/completion: Makefile.orig
+Only in updated-charm-6.7.1/src/libs/ck-libs/completion: Makefile.rej
+diff -bur charm-6.7.1/src/libs/ck-libs/multicast/Makefile updated-charm-6.7.1/src/libs/ck-libs/multicast/Makefile
+--- charm-6.7.1/src/libs/ck-libs/multicast/Makefile	2016-11-07 20:14:29.000000000 +0530
++++ updated-charm-6.7.1/src/libs/ck-libs/multicast/Makefile	2019-08-26 16:55:40.852903122 +0530
+@@ -53,7 +53,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done; 
+ 
+Only in updated-charm-6.7.1/src/libs/ck-libs/multicast: Makefile.orig
+Only in updated-charm-6.7.1/src/libs/ck-libs/multicast: Makefile.rej
+diff -bur charm-6.7.1/src/libs/ck-libs/NDMeshStreamer/Makefile updated-charm-6.7.1/src/libs/ck-libs/NDMeshStreamer/Makefile
+--- charm-6.7.1/src/libs/ck-libs/NDMeshStreamer/Makefile	2016-11-07 20:14:27.000000000 +0530
++++ updated-charm-6.7.1/src/libs/ck-libs/NDMeshStreamer/Makefile	2019-08-26 16:55:40.852903122 +0530
+@@ -52,7 +52,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp -I../completion $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp -I../completion $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done;
+ 
+Only in updated-charm-6.7.1/src/libs/ck-libs/NDMeshStreamer: Makefile.orig
+Only in updated-charm-6.7.1/src/libs/ck-libs/NDMeshStreamer: Makefile.rej
+diff -bur charm-6.7.1/src/QuickThreads/Makefile updated-charm-6.7.1/src/QuickThreads/Makefile
+--- charm-6.7.1/src/QuickThreads/Makefile	2016-11-07 20:14:25.000000000 +0530
++++ updated-charm-6.7.1/src/QuickThreads/Makefile	2019-08-26 16:55:40.856903165 +0530
+@@ -1,5 +1,5 @@
+ 
+-CC=gcc -I. -O2
++CC=clang -I. -O2
+ 
+ all: qt stp testpgm
+ 
+diff -bur charm-6.7.1/src/scripts/Makefile updated-charm-6.7.1/src/scripts/Makefile
+--- charm-6.7.1/src/scripts/Makefile	2016-11-07 20:14:29.000000000 +0530
++++ updated-charm-6.7.1/src/scripts/Makefile	2019-08-26 16:55:40.840902996 +0530
+@@ -942,7 +942,7 @@
+ 	      SRCFILE=`basename $$i .o`.C ; \
+ 	      [ ! -f $$SRCFILE ] && SRCFILE=`basename $$i .o`.c ;	\
+               echo "checking dependencies for $$SRCFILE" ; \
+-              if g++ -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
++              if clang++ -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
+ 	      echo '' >> $(DEPENDFILE) ; \
+         done;  \
+ 
+@@ -968,7 +968,7 @@
+ 	      found=`/usr/bin/find $$SRCDIR -depth 1 -name $$SRCFILE`; \
+               [ ! $$found ] && SRCFILE=`basename $$i .o`.c ; \
+               echo "checking dependencies for $$SRCFILE" ; \
+-              if g++ -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
++              if clang++ -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
+ 	      echo '' >> $(DEPENDFILE) ; \
+         done;  \
+ 
+diff -bur charm-6.7.1/tests/charm++/megatest/Makefile updated-charm-6.7.1/tests/charm++/megatest/Makefile
+--- charm-6.7.1/tests/charm++/megatest/Makefile	2016-11-07 20:14:30.000000000 +0530
++++ updated-charm-6.7.1/tests/charm++/megatest/Makefile	2019-08-26 16:55:40.820902785 +0530
+@@ -118,7 +118,7 @@
+         for i in $(OBJS) ; do \
+               SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$SRCFILE" ; \
+-              g++ -MM -I$(CHARMINC) $$SRCFILE | \
++              clang++ -MM -I$(CHARMINC) $$SRCFILE | \
+               perl $(CHARMBIN)/dep.pl $(CHARMINC) /usr/include /usr/local >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done;
+--- charm-6.7.1/src/scripts/configure	2016-11-07 20:14:31.000000000 +0530
++++ updated-charm/charm-6.7.1/src/scripts/configure	2020-10-21 12:54:06.476958828 +0530
+@@ -2141,8 +2141,8 @@
+ $as_echo_n "checking \"$1\"... " >&6; }
+ 	echo "### $1" >> $charmout
+ 	cat $t >> $charmout
+-	echo $CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -c $t -o test.o $4 >> $charmout
+-	$CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -c $t -o test.o $4 > out 2>&1
++	echo $CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -Qunused-arguments -c $t -o test.o $4 >> $charmout
++	$CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -Qunused-arguments  -c $t -o test.o $4 > out 2>&1
+ 	test_result $? "$1" "$2" "$3"
+  	strictpass=$pass
+ 	strictfail=$fail
diff --git a/var/spack/repos/builtin/packages/charmpp/charm_6.8.2_aocc.patch b/var/spack/repos/builtin/packages/charmpp/charm_6.8.2_aocc.patch
new file mode 100644
index 0000000000..b1a736c2b6
--- /dev/null
+++ b/var/spack/repos/builtin/packages/charmpp/charm_6.8.2_aocc.patch
@@ -0,0 +1,165 @@
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/cc-mpicxx.sh 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/cc-mpicxx.sh
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/cc-mpicxx.sh	2018-01-11 19:06:19.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/cc-mpicxx.sh	2019-11-12 06:02:23.005454343 -0600
+@@ -15,6 +15,7 @@
+ CMK_REAL_COMPILER=`$MPICXX -show 2>/dev/null | cut -d' ' -f1 `
+ case "$CMK_REAL_COMPILER" in
+ g++)   CMK_AMD64="-m64 -fPIC" ;;
++clang++)   CMK_AMD64="-m64 -fPIC" ;;
+ icpc)  CMK_AMD64="-m64";;
+ pgCC)  CMK_AMD64="-DCMK_FIND_FIRST_OF_PREDICATE=1 --no_using_std " ;;
+ FCC)   CMK_AMD64="-Kfast -DCMK_FIND_FIRST_OF_PREDICATE=1 --variadic_macros";;
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh	2018-01-11 19:06:19.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach-scyld.sh	2019-11-12 06:05:22.666969636 -0600
+@@ -1,13 +1,14 @@
+ 
+ case "$CMK_CC" in
+ mpicc*)
+-	CMK_CPP_C="gcc -E "
+-	CMK_CC="gcc -fPIC"
+-	CMK_CC_RELIABLE="gcc  -fPIC"
+-	CMK_CC_FASTEST="gcc  -fPIC"
+-	CMK_CXX="g++ -fPIC"
+-	CMK_LD="gcc"
+-	CMK_LDXX="g++"
++	CMK_CPP_C="clang -E "
++	CMK_CC="clang -fPIC"
++	CMK_CC_RELIABLE="clang  -fPIC"
++	CMK_CC_FASTEST="clang  -fPIC"
++	CMK_CXXPP="clang -E "
++	CMK_CXX="clang++ -fPIC"
++	CMK_LD="clang"
++	CMK_LDXX="clang++"
+ 
+ # native compiler for compiling charmxi, etc
+ 	CMK_NATIVE_CC="$CMK_CC"
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach.sh 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach.sh
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach.sh	2018-01-11 19:06:19.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/arch/mpi-linux-x86_64/conv-mach.sh	2019-11-12 06:07:41.361999246 -0600
+@@ -23,6 +23,7 @@
+ 
+ CMK_REAL_COMPILER=`$MPICXX -show 2>/dev/null | cut -d' ' -f1 `
+ case "$CMK_REAL_COMPILER" in
++clang++) CMK_AMD64_CC="$CMK_GCC64"; CMK_AMD64_CXX="$CMK_GCC64" ;;
+ g++) CMK_AMD64_CC="$CMK_GCC64"; CMK_AMD64_CXX="$CMK_GCC64" ;;
+ pgCC)  CMK_AMD64_CC='-fPIC'; CMK_AMD64_CXX='-fPIC -DCMK_FIND_FIRST_OF_PREDICATE=1 --no_using_std ' ;;
+ charmc)  echo "Error> charmc can not call AMPI's mpicxx/mpiCC wrapper! Please fix your PATH."; exit 1 ;;
+@@ -37,10 +38,10 @@
+ CMK_LIBS="-lckqt $CMK_SYSLIBS "
+ CMK_LD_LIBRARY_PATH="-Wl,-rpath,$CHARMLIBSO/"
+ 
+-CMK_NATIVE_CC="gcc $CMK_GCC64 "
+-CMK_NATIVE_LD="gcc $CMK_GCC64 "
+-CMK_NATIVE_CXX="g++ $CMK_GCC64 "
+-CMK_NATIVE_LDXX="g++ $CMK_GCC64 "
++CMK_NATIVE_CC="clang $CMK_GCC64 "
++CMK_NATIVE_LD="clang $CMK_GCC64 "
++CMK_NATIVE_CXX="clang++ $CMK_GCC64 "
++CMK_NATIVE_LDXX="clang++ $CMK_GCC64 "
+ CMK_NATIVE_LIBS=''
+ 
+ # fortran compiler
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/ckloop/Makefile 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/ckloop/Makefile
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/ckloop/Makefile	2018-01-11 19:06:15.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/ckloop/Makefile	2019-11-12 06:09:16.200438412 -0600
+@@ -38,7 +38,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done; 
+ 
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/completion/Makefile 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/completion/Makefile
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/completion/Makefile	2018-01-11 19:06:16.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/completion/Makefile	2019-11-12 06:09:41.247346697 -0600
+@@ -45,7 +45,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done; 
+ 
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/NDMeshStreamer/Makefile 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/NDMeshStreamer/Makefile
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/NDMeshStreamer/Makefile	2018-01-11 19:06:15.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/libs/ck-libs/NDMeshStreamer/Makefile	2019-11-12 06:09:59.079993368 -0600
+@@ -52,7 +52,7 @@
+         for i in $(LIBOBJ) ; do \
+ 	      SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$i : $$SRCFILE" ; \
+-              g++ -MM -Wno-deprecated -I$(CDIR)/tmp -I../completion $$SRCFILE >> $(DEPENDFILE); \
++              clang++ -MM -Wno-deprecated -I$(CDIR)/tmp -I../completion $$SRCFILE >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -I$(CDIR)/tmp -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done;
+ 
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/QuickThreads/Makefile 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/QuickThreads/Makefile
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/QuickThreads/Makefile	2018-01-11 19:06:13.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/QuickThreads/Makefile	2019-11-12 06:10:37.744395459 -0600
+@@ -1,5 +1,5 @@
+ 
+-CC=gcc -I. -O2
++CC=clang -I. -O2
+ 
+ all: qt stp testpgm
+ 
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/src/scripts/Makefile 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/scripts/Makefile
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/scripts/Makefile	2018-01-11 19:06:20.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/scripts/Makefile	2019-11-12 06:10:59.888198461 -0600
+@@ -962,7 +962,7 @@
+ 	      SRCFILE=`basename $$i .o`.C ; \
+ 	      [ ! -f $$SRCFILE ] && SRCFILE=`basename $$i .o`.c ;	\
+               echo "checking dependencies for $$SRCFILE" ; \
+-              if g++ -std=c++0x -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
++              if clang++ -std=c++0x -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
+ 	      echo '' >> $(DEPENDFILE) ; \
+         done;  \
+ 
+@@ -988,7 +988,7 @@
+ 	      found=`/usr/bin/find $$SRCDIR -depth 1 -name $$SRCFILE`; \
+               [ ! $$found ] && SRCFILE=`basename $$i .o`.c ; \
+               echo "checking dependencies for $$SRCFILE" ; \
+-              if g++ -std=c++0x -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
++              if clang++ -std=c++0x -MM -Wno-deprecated -I. -I$(INC) $$SRCFILE  >> $(DEPENDFILE); then true ; else echo '' ; echo "Compilation of '$$SRCFILE' failed, please fix it first!!!!" ; exit; fi;  \
+ 	      echo '' >> $(DEPENDFILE) ; \
+         done;  \
+ 
+diff -ruN 00/NAMD_2.13_Source/charm-6.8.2/tests/charm++/megatest/Makefile 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/tests/charm++/megatest/Makefile
+--- 00/NAMD_2.13_Source/charm-6.8.2/tests/charm++/megatest/Makefile	2018-01-11 19:06:18.000000000 -0600
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/tests/charm++/megatest/Makefile	2019-11-12 06:11:38.193587531 -0600
+@@ -116,7 +116,7 @@
+         for i in $(OBJS) ; do \
+               SRCFILE=`basename $$i .o`.C ; \
+               echo "checking dependencies for $$SRCFILE" ; \
+-              g++ -std=c++0x -MM -I$(CHARMINC) $$SRCFILE | \
++              clang++ -std=c++0x -MM -I$(CHARMINC) $$SRCFILE | \
+               perl $(CHARMBIN)/dep.pl $(CHARMINC) /usr/include /usr/local >> $(DEPENDFILE); \
+               echo '	$$(CHARMC) -o '$$i $$SRCFILE >> $(DEPENDFILE) ; \
+         done;
+--- 00/NAMD_2.13_Source/charm-6.8.2/src/scripts/configure	2018-01-12 06:36:21.000000000 +0530
++++ 00_aocc-patch/NAMD_2.13_Source/charm-6.8.2/src/scripts/configure	2020-10-21 15:01:20.240748316 +0530
+@@ -2183,8 +2183,8 @@
+ $as_echo_n "checking \"$1\"... " >&6; }
+ 	echo "### $1" >> $charmout
+ 	cat $tc >> $charmout
+-	echo $CMK_CC -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CC $OPTS_LD -c $tc -o test.o $4 >> $charmout
+-	$CMK_CC -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CC $OPTS_LD -c $tc -o test.o $4 > out 2>&1
++	echo $CMK_CC -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CC $OPTS_LD -Qunused-arguments -c $tc -o test.o $4 >> $charmout
++	$CMK_CC -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CC $OPTS_LD -Qunused-arguments  -c $tc -o test.o $4 > out 2>&1
+ 	test_result $? "$1" "$2" "$3"
+  	strictpass=$pass
+ 	strictfail=$fail
+@@ -2208,8 +2208,8 @@
+ $as_echo_n "checking \"$1\"... " >&6; }
+ 	echo "### $1" >> $charmout
+ 	cat $t >> $charmout
+-	echo $CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -c $t -o test.o $4 >> $charmout
+-	$CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -c $t -o test.o $4 > out 2>&1
++	echo $CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -Qunused-arguments -c $t -o test.o $4 >> $charmout
++	$CMK_CXX -I../include -I. $CMK_LIBDIR $CMK_INCDIR $CMK_SYSINC $OPTS_CXX $OPTS_LD -Qunused-arguments -c $t -o test.o $4 > out 2>&1
+ 	test_result $? "$1" "$2" "$3"
+  	strictpass=$pass
+ 	strictfail=$fail
diff --git a/var/spack/repos/builtin/packages/charmpp/package.py b/var/spack/repos/builtin/packages/charmpp/package.py
index 0100be6dc1..b6522f003c 100644
--- a/var/spack/repos/builtin/packages/charmpp/package.py
+++ b/var/spack/repos/builtin/packages/charmpp/package.py
@@ -43,6 +43,10 @@ class Charmpp(Package):
     # Patch is no longer needed in versions 6.8.0+
     patch("mpi.patch", when="@:6.7.1")
 
+    # Patch for AOCC
+    patch('charm_6.7.1_aocc.patch', when="@6.7.1 %aocc", level=1)
+    patch('charm_6.8.2_aocc.patch', when="@6.8.2 %aocc", level=3)
+
     # support Fujitsu compiler
     patch("fj.patch", when="%fj")
 
@@ -236,12 +240,15 @@ class Charmpp(Package):
         # not, then we need to query the compiler vendor from Spack
         # here.
         options = [
-            os.path.basename(self.compiler.cc),
-            os.path.basename(self.compiler.fc),
-            "-j%d" % make_jobs,
-            "--destination=%s" % builddir,
+            os.path.basename(self.compiler.cc)
         ]
 
+        if '@:6.8.2 %aocc' not in spec:
+            options.append(os.path.basename(self.compiler.fc))
+
+        options.append("-j%d" % make_jobs)
+        options.append("--destination=%s" % builddir)
+
         if "pmi=slurmpmi" in spec:
             options.append("slurmpmi")
         if "pmi=slurmpmi2" in spec:
diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py
index 1da71d20f5..fe699ac1d9 100644
--- a/var/spack/repos/builtin/packages/namd/package.py
+++ b/var/spack/repos/builtin/packages/namd/package.py
@@ -26,8 +26,8 @@ class Namd(MakefilePackage):
     version('2.13', '9e3323ed856e36e34d5c17a7b0341e38')
     version('2.12', '2a1191909b1ab03bf0205971ad4d8ee9')
 
-    variant('fftw', default='3', values=('none', '2', '3', 'mkl'),
-            description='Enable the use of FFTW/FFTW3/MKL FFT')
+    variant('fftw', default='3', values=('none', '2', '3', 'mkl', 'amdfftw'),
+            description='Enable the use of FFTW/FFTW3/MKL FFT/AMDFFTW')
 
     variant('interface', default='none', values=('none', 'tcl', 'python'),
             description='Enables TCL and/or python interface')
@@ -45,6 +45,8 @@ class Namd(MakefilePackage):
     depends_on('fftw@:2.99', when="fftw=2")
     depends_on('fftw@3:', when="fftw=3")
 
+    depends_on('amdfftw', when="fftw=amdfftw")
+
     depends_on('intel-mkl', when="fftw=mkl")
 
     depends_on('tcl', when='interface=tcl')
@@ -97,12 +99,16 @@ class Namd(MakefilePackage):
                     optims_opts = {
                         'gcc': m64 + '-O3 -fexpensive-optimizations \
                                         -ffast-math -lpthread ' + archopt,
-                        'intel': '-O2 -ip -qopenmp-simd' + archopt}
+                        'intel': '-O2 -ip -qopenmp-simd' + archopt,
+                        'aocc': m64 + '-O3 -ffp-contract=fast -ffast-math \
+                                        -fopenmp ' + archopt}
                 else:
                     optims_opts = {
                         'gcc': m64 + '-O3 -fexpensive-optimizations \
                                         -ffast-math ' + archopt,
-                        'intel': '-O2 -ip ' + archopt}
+                        'intel': '-O2 -ip ' + archopt,
+                        'aocc': m64 + '-O3 -ffp-contract=fast \
+                                        -ffast-math ' + archopt}
 
                 optim_opts = optims_opts[self.compiler.name] \
                     if self.compiler.name in optims_opts else ''
@@ -187,6 +193,10 @@ class Namd(MakefilePackage):
             opts.append('--without-fftw')
         elif fftw_version == 'mkl':
             self._append_option(opts, 'mkl')
+        elif fftw_version == 'amdfftw':
+            self._copy_arch_file('fftw3')
+            opts.extend(['--with-fftw3',
+                         '--fftw-prefix', spec['amdfftw'].prefix])
         else:
             _fftw = 'fftw{0}'.format('' if fftw_version == '2' else '3')