Update for GCC 10

7 files changed, 137 insertions, 74 deletions

diff --git a/.SRCINFO b/.SRCINFO
index 6ab8da2bbbdf..f4f838f4c011 100644
--- a/.SRCINFO
+++ b/.SRCINFO
@@ -1,7 +1,7 @@
 pkgbase = cp2k
 	pkgdesc = A quantum chemistry and solid state physics software package
 	pkgver = 7.1.0
-	pkgrel = 2
+	pkgrel = 3
 	url = https://www.cp2k.org
 	arch = x86_64
 	license = GPL2
@@ -11,7 +11,7 @@ pkgbase = cp2k
 	makedepends = sed
 	depends = fftw
 	depends = elpa
-	depends = libxc
+	depends = libxc<5.0
 	depends = libint2
 	depends = libxsmm
 	depends = spglib
@@ -27,12 +27,14 @@ pkgbase = cp2k
 	source = cuda_plumed.psmp
 	source = cuda.psmp
 	source = plumed.psmp
+	source = lapack.patch
 	sha256sums = e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e
 	sha256sums = 1e283a3b9ce90bda321d77f4fa611b09a7eaad167d7bc579b2e9311f7b97b5ec
-	sha256sums = ecbb19d6f40bf28abd7b4771e6ad0df899634f31d11ac2da89e58becb01f3ec3
-	sha256sums = db6654c5d62f09a1ab166e5f82969f5cbf304cba633a286afd262eb048f5c5f0
-	sha256sums = e9c97e220257d0ecf9bec4bd9aaa64c348416286fffc82d2d6f6ceda333196e8
-	sha256sums = 514d6ea683bb7b904df804e258f9de18274088fc0184a56c2fd4827aa0ae63fe
+	sha256sums = f1e92ff252a3ee814b63111928dfdda9f9d1fd2e18a3de7a0a3e8d3629628a44
+	sha256sums = 8e130a0cd75a66efc9bd8765cf3b8e081611e8f45d1f0851d3d8e8a76d93f78c
+	sha256sums = ac1ffe638743453234e447c6996e9c0786d67efbd4c9e3ee95142eacb45d2ad1
+	sha256sums = 70af5b75ef78a27ff996867dddcedd8d265ac2609cb2a0304ff45100f854af2b
+	sha256sums = f566a9941f27c9d55c528acf0aacbb8ed686067777ce48f1e206432d259ee8a1
 
 pkgname = cp2k
 
diff --git a/PKGBUILD b/PKGBUILD
index 8ff9ea960582..e5b7ad7ea386 100644
--- a/PKGBUILD
+++ b/PKGBUILD
@@ -4,12 +4,16 @@
 pkgname=cp2k
 pkgver=7.1.0
 _dbcsrver=2.0.1
-pkgrel=2
+pkgrel=3
+# NVIDIA GPU Generation: Kepler, Pascal, or Volta;
+# please specify one closest to yours or leave unchanged
+# if CUDA isn't supposed to be used
+_GPU=Kepler
 pkgdesc="A quantum chemistry and solid state physics software package"
 arch=("x86_64")
 url="https://www.cp2k.org"
 license=("GPL2")
-depends=('fftw' 'elpa' 'libxc' 'libint2' 'libxsmm' 'spglib')
+depends=('fftw' 'elpa' 'libxc<5.0' 'libint2' 'libxsmm' 'spglib')
 makedepends=('gcc-fortran' 'python' 'sed')
 checkdepends=('numactl')
 optdepends=('cuda: GPU calculations support'
@@ -21,40 +25,43 @@ source=("https://github.com/cp2k/cp2k/archive/v$pkgver.tar.gz"
         "basic.psmp"
         "cuda_plumed.psmp"
         "cuda.psmp"
-        "plumed.psmp")
+        "plumed.psmp"
+        "lapack.patch")
 sha256sums=('e244f76d7e1e98da7e4e4b2e6cefb723fa1205cfae4f94739413be74952e8b4e'
             '1e283a3b9ce90bda321d77f4fa611b09a7eaad167d7bc579b2e9311f7b97b5ec'
-            'ecbb19d6f40bf28abd7b4771e6ad0df899634f31d11ac2da89e58becb01f3ec3'
-            'db6654c5d62f09a1ab166e5f82969f5cbf304cba633a286afd262eb048f5c5f0'
-            'e9c97e220257d0ecf9bec4bd9aaa64c348416286fffc82d2d6f6ceda333196e8'
-            '514d6ea683bb7b904df804e258f9de18274088fc0184a56c2fd4827aa0ae63fe')
+            'f1e92ff252a3ee814b63111928dfdda9f9d1fd2e18a3de7a0a3e8d3629628a44'
+            '8e130a0cd75a66efc9bd8765cf3b8e081611e8f45d1f0851d3d8e8a76d93f78c'
+            'ac1ffe638743453234e447c6996e9c0786d67efbd4c9e3ee95142eacb45d2ad1'
+            '70af5b75ef78a27ff996867dddcedd8d265ac2609cb2a0304ff45100f854af2b'
+            'f566a9941f27c9d55c528acf0aacbb8ed686067777ce48f1e206432d259ee8a1')
 
 prepare() {
-  cd $srcdir/$pkgname-$pkgver
-  
+  cd "$srcdir/$pkgname-$pkgver"
+
   # Prepare DBCSR
-  cp -r $srcdir/dbcsr-$_dbcsrver/* exts/dbcsr
-  
+  cp -r ../dbcsr-$_dbcsrver/* exts/dbcsr
+  patch -p1 < ../lapack.patch
+
   # Set up the default build environment
   export _buildmode=0
   export _arch="basic"
   export _corenumber=$( grep -c ^processor /proc/cpuinfo )
   export _elpaver=$( ls /usr/include | grep elpa | sed 's/elpa_openmp-//g' )
   export _plumed=$( find /usr/lib -maxdepth 1 -type d -name "plumed*" | awk -F'/' '{print $4}' )
-  
+
   # Enable additional features
   if [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ]
   then
     echo "Adding CUDA support"
     _buildmode=$((_buildmode | 1))
   fi
-  
+
   if [[ $_plumed ]]
   then
     echo "Adding PLUMED support"
     _buildmode=$((_buildmode | 2))
   fi
-  
+
   case $_buildmode in
     0)
       _arch="basic"
@@ -70,33 +77,46 @@ prepare() {
       ;;
   esac
   
+  case $_GPU in
+    Kepler)
+      export _gpuver=K20X
+      ;;
+    Pascal)
+      export _gpuver=P100
+      ;;
+    Volta)
+      export _gpuver=V100
+      ;;
+  esac
+
   # Move arch-file into a proper directory  
   mv ../$_arch.psmp arch
-  
+
   # Changing the location of the data directory
   sed -i 's@$(CP2KHOME)/data@/usr/share/cp2k/data@g' Makefile
 }
 
 build() {
-  cd $srcdir/$pkgname-$pkgver
+  cd "$srcdir/$pkgname-$pkgver"
   make ARCH=$_arch VERSION=psmp
 }
 
 check() {
   export DATA_DIR=$srcdir/$pkgname-$pkgver/data
   cd $srcdir/$pkgname-$pkgver/tools/regtesting
-  
+
   # In the case of a test failure you must examine it carefully
   # because it can lead to an unpredictable error during a production run.
   ./do_regtest -cp2kdir ../.. -version psmp -arch $_arch -nobuild -maxtasks $_corenumber
 }
 
 package() {
-  cd $srcdir/$pkgname-$pkgver/exe/$_arch
-  install -dm755 $pkgdir/usr/{bin,share/$pkgname}
-  install -Dm755 cp2k.psmp $pkgdir/usr/bin/cp2k
-  install -Dm755 cp2k_shell.psmp $pkgdir/usr/bin/cp2k-shell
-  install -Dm755 graph.psmp $pkgdir/usr/bin/cp2k-graph
-  cp -r ../../data $pkgdir/usr/share/$pkgname
-  chmod -R 755 $pkgdir/usr/share/$pkgname
+  cd "$pkgdir"
+  install -dm755 usr/{bin,share/$pkgname}
+  cd "$srcdir/$pkgname-$pkgver/exe/$_arch"
+  install -Dm755 cp2k.psmp "$pkgdir/usr/bin/cp2k"
+  install -Dm755 cp2k_shell.psmp "$pkgdir/usr/bin/cp2k-shell"
+  install -Dm755 graph.psmp "$pkgdir/usr/bin/cp2k-graph"
+  cp -r ../../data "$pkgdir/usr/share/$pkgname"
+  chmod -R 755 "$pkgdir/usr/share/$pkgname"
 }
diff --git a/basic.psmp b/basic.psmp
index 84fe96a38002..c9cf595bce4f 100644
--- a/basic.psmp
+++ b/basic.psmp
@@ -3,9 +3,9 @@ CXX         = g++
 CPP         = 
 FC          = mpifort
 LD          = mpifort
-#
+
 AR          = ar -r
-#
+
 DFLAGS      = -D__FFTW3                                         \
               -D__LIBINT                                        \
               -D__parallel -D__SCALAPACK                        \
@@ -13,21 +13,23 @@ DFLAGS      = -D__FFTW3                                         \
               -D__LIBXSMM                                       \
               -D__LIBXC                                         \
               -D__SPGLIB
-#
+
 INCS        = -I/usr/include                                    \
               -I/usr/include/elpa_openmp-$(_elpaver)/elpa       \
               -I/usr/include/elpa_openmp-$(_elpaver)/modules
-#
-OPTFLAGS    = -O3 -march=native -fopenmp -ftree-vectorize
-#
+
+OPTFLAGS    = -O2 -march=native -fopenmp
+
 CFLAGS      = $(DFLAGS) $(INCS) $(OPTFLAGS)
 CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
-              -ffree-form -ffree-line-length-none
-#
+              -ffree-form -ffree-line-length-none               \
+              -fallow-argument-mismatch                         \
+              -fno-tree-loop-vectorize
+
 LDFLAGS     = $(FCFLAGS)
-#
+
 LIBS        = -lxsmmf -lxsmm                                    \
               -lelpa_openmp -lscalapack -lblas -llapack         \
               -lfftw3 -lfftw3_threads                           \
diff --git a/cuda.psmp b/cuda.psmp
index a68ce090532f..6e9754e124b5 100644
--- a/cuda.psmp
+++ b/cuda.psmp
@@ -3,12 +3,12 @@ CXX         = g++
 CPP         = 
 FC          = mpifort
 LD          = mpifort
-#
+
 NVCC        = nvcc
-GPUVER      = K20X
-#
+GPUVER      = $(_gpuver)
+
 AR          = ar -r
-#
+
 DFLAGS      = -D__FFTW3                                         \
               -D__LIBINT                                        \
               -D__parallel -D__SCALAPACK                        \
@@ -17,21 +17,22 @@ DFLAGS      = -D__FFTW3                                         \
               -D__LIBXC                                         \
               -D__SPGLIB                                        \
               -D__ACC -D__DBCSR_ACC -D__PW_CUDA
-#
+
 INCS        = -I/usr/include                                    \
               -I/usr/include/elpa_openmp-$(_elpaver)/elpa       \
               -I/usr/include/elpa_openmp-$(_elpaver)/modules    \
               -I/opt/cuda/include
-#
-OPTFLAGS    = -O3 -march=native -fopenmp -ftree-vectorize
-#
+
+OPTFLAGS    = -O3 -march=native -fopenmp
+
 CFLAGS      = $(DFLAGS) $(INCS) $(OPTFLAGS)
 CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
-              -ffree-form -ffree-line-length-none
+              -ffree-form -ffree-line-length-none               \
+              -fallow-argument-mismatch                         \
+              -fno-tree-loop-vectorize
 NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
-              -gencode arch=compute_30,code=sm_30               \
               -gencode arch=compute_35,code=sm_35               \
               -gencode arch=compute_37,code=sm_37               \
               -gencode arch=compute_50,code=sm_50               \
@@ -39,9 +40,9 @@ NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
               -gencode arch=compute_61,code=sm_61               \
               -gencode arch=compute_70,code=sm_70               \
               -gencode arch=compute_75,code=sm_75
-#
+
 LDFLAGS     = $(FCFLAGS)
-#
+
 LIBS        = -L/opt/cuda/lib64 -lcudart -lcuda                 \
               -lcublas -lcufft -lrt -lnvrtc                     \
               -lxsmmf -lxsmm                                    \
diff --git a/cuda_plumed.psmp b/cuda_plumed.psmp
index 96b3174d250c..31a036ec791e 100644
--- a/cuda_plumed.psmp
+++ b/cuda_plumed.psmp
@@ -3,12 +3,12 @@ CXX         = g++
 CPP         = 
 FC          = mpifort
 LD          = mpifort
-#
+
 NVCC        = nvcc
-GPUVER      = K20X
-#
+GPUVER      = $(_gpuver)
+
 AR          = ar -r
-#
+
 DFLAGS      = -D__FFTW3                                         \
               -D__LIBINT                                        \
               -D__parallel -D__SCALAPACK                        \
@@ -18,21 +18,22 @@ DFLAGS      = -D__FFTW3                                         \
               -D__SPGLIB                                        \
               -D__ACC -D__DBCSR_ACC -D__PW_CUDA                 \
               -D__PLUMED2
-#
+
 INCS        = -I/usr/include                                    \
               -I/usr/include/elpa_openmp-$(_elpaver)/elpa       \
               -I/usr/include/elpa_openmp-$(_elpaver)/modules    \
               -I/opt/cuda/include
-#
-OPTFLAGS    = -O3 -march=native -fopenmp -ftree-vectorize
-#
+
+OPTFLAGS    = -O2 -march=native -fopenmp
+
 CFLAGS      = $(DFLAGS) $(INCS) $(OPTFLAGS)
 CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
-              -ffree-form -ffree-line-length-none
+              -ffree-form -ffree-line-length-none               \
+              -fallow-argument-mismatch                         \
+              -fno-tree-loop-vectorize
 NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
-              -gencode arch=compute_30,code=sm_30               \
               -gencode arch=compute_35,code=sm_35               \
               -gencode arch=compute_37,code=sm_37               \
               -gencode arch=compute_50,code=sm_50               \
@@ -40,9 +41,9 @@ NVFLAGS     = $(DFLAGS) -O3 -Xcompiler="-fopenmp"               \
               -gencode arch=compute_61,code=sm_61               \
               -gencode arch=compute_70,code=sm_70               \
               -gencode arch=compute_75,code=sm_75
-#
+
 LDFLAGS     = $(FCFLAGS)
-#
+
 LIBS        = -L/opt/cuda/lib64 -lcudart -lcuda                 \
               -lcublas -lcufft -lrt -lnvrtc                     \
               -lxsmmf -lxsmm                                    \
@@ -53,5 +54,5 @@ LIBS        = -L/opt/cuda/lib64 -lcudart -lcuda                 \
               -lsymspg                                          \
               -l$(_plumed)                                      \
               -lstdc++ -lpthread -lm -ldl -lz
-#
+
 include /usr/lib/$(_plumed)/src/lib/Plumed.inc
diff --git a/lapack.patch b/lapack.patch
new file mode 100644
index 000000000000..42c30c31c45d
--- /dev/null
+++ b/lapack.patch
@@ -0,0 +1,35 @@
+diff --color -Naur cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90 cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90
+--- cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90	2020-08-23 20:35:29.901247410 +0300
++++ cp2k-7.1.0/exts/dbcsr/src/block/dbcsr_block_access.f90	2020-08-23 20:50:07.031730990 +0300
+@@ -432,8 +432,8 @@
+                  data_block, found, data_block2, replace=.FALSE.)
+               IF (found) THEN
+                  IF (nze > 0) &
+-                    CALL ${nametype1}$axpy(nze, ${one1[n]}$, block(1), 1, &
+-                                           data_block2%p(1, 1), 1)
++                    CALL ${nametype1}$axpy(nze, ${one1[n]}$, block, 1, &
++                                           data_block2%p, 1)
+                  IF (.NOT. ASSOCIATED(data_block%p)) &
+                     DBCSR_WARN("Data was not present in block")
+                  IF (ASSOCIATED(data_block%p)) DEALLOCATE (data_block%p)
+diff --color -Naur cp2k-7.1.0/exts/dbcsr_old/src/tas/dbcsr_tas_test.F cp2k-7.1.0/exts/dbcsr/src/tas/dbcsr_tas_test.F
+--- cp2k-7.1.0/exts/dbcsr_old/src/tas/dbcsr_tas_test.F	2020-08-23 20:35:29.931248791 +0300
++++ cp2k-7.1.0/exts/dbcsr/src/tas/dbcsr_tas_test.F	2020-08-23 20:51:02.614321285 +0300
+@@ -79,7 +79,7 @@
+       INTEGER(KIND=int_8)                                :: col, col_s, row, row_s
+       INTEGER, DIMENSION(2)                              :: pcoord, pdims
+       LOGICAL                                            :: reuse_comm_prv, tr
+-      REAL(KIND=real_8)                                  :: rn
++      REAL(KIND=real_8), DIMENSION(1)                    :: rn
+       REAL(KIND=real_8), ALLOCATABLE, DIMENSION(:, :)    :: values
+       TYPE(dbcsr_tas_blk_size_arb)                         :: cbsize_obj, rbsize_obj
+       TYPE(dbcsr_tas_dist_cyclic)                          :: col_dist_obj, row_dist_obj
+@@ -125,7 +125,7 @@
+       DO row = 1, dbcsr_tas_nblkrows_total(matrix)
+          DO col = 1, dbcsr_tas_nblkcols_total(matrix)
+             CALL RANDOM_NUMBER(rn)
+-            IF (rn .LT. sparsity) THEN
++            IF (rn(1) .LT. sparsity) THEN
+                tr = .FALSE.
+                row_s = row; col_s = col
+                CALL dbcsr_tas_get_stored_coordinates(matrix, row_s, col_s, node_holds_blk)
diff --git a/plumed.psmp b/plumed.psmp
index 230f30f1bf32..9e8a1ea4bc96 100644
--- a/plumed.psmp
+++ b/plumed.psmp
@@ -3,9 +3,9 @@ CXX         = g++
 CPP         = 
 FC          = mpifort
 LD          = mpifort
-#
+
 AR          = ar -r
-#
+
 DFLAGS      = -D__FFTW3                                         \
               -D__LIBINT                                        \
               -D__parallel -D__SCALAPACK                        \
@@ -14,21 +14,23 @@ DFLAGS      = -D__FFTW3                                         \
               -D__LIBXC                                         \
               -D__SPGLIB                                        \
               -D__PLUMED2
-#
+
 INCS        = -I/usr/include                                    \
               -I/usr/include/elpa_openmp-$(_elpaver)/elpa       \
               -I/usr/include/elpa_openmp-$(_elpaver)/modules
-#
-OPTFLAGS    = -O3 -march=native -fopenmp -ftree-vectorize
-#
+
+OPTFLAGS    = -O2 -march=native -fopenmp
+
 CFLAGS      = $(DFLAGS) $(INCS) $(OPTFLAGS)
 CXXFLAGS    = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11
 CPPFLAGS    = 
 FCFLAGS     = $(DFLAGS) $(INCS) $(OPTFLAGS)                     \
-              -ffree-form -ffree-line-length-none
-#
+              -ffree-form -ffree-line-length-none               \
+              -fallow-argument-mismatch                         \
+              -fno-tree-loop-vectorize
+
 LDFLAGS     = $(FCFLAGS)
-#
+
 LIBS        = -lxsmmf -lxsmm                                    \
               -lelpa_openmp -lscalapack -lblas -llapack         \
               -lfftw3 -lfftw3_threads                           \
@@ -37,5 +39,5 @@ LIBS        = -lxsmmf -lxsmm                                    \
               -lsymspg                                          \
               -l$(_plumed)                                      \
               -lstdc++ -lpthread -lm -ldl -lz
-#
+
 include /usr/lib/$(_plumed)/src/lib/Plumed.inc