diff options
| -rw-r--r-- | .SRCINFO | 19 | ||||
| -rw-r--r-- | PKGBUILD | 18 | ||||
| -rw-r--r-- | basic.psmp | 62 | ||||
| -rw-r--r-- | cuda.psmp | 98 | ||||
| -rw-r--r-- | cuda_plumed.psmp | 117 | ||||
| -rw-r--r-- | plumed.psmp | 66 |
6 files changed, 188 insertions, 192 deletions
@@ -1,7 +1,7 @@ pkgbase = cp2k pkgdesc = A quantum chemistry and solid state physics software package - pkgver = 8.1.0 - pkgrel = 3 + pkgver = 8.2.0 + pkgrel = 1 url = https://www.cp2k.org arch = x86_64 license = GPL2 @@ -12,7 +12,7 @@ pkgbase = cp2k makedepends = libint2 depends = fftw depends = elpa - depends = libxc<5.0 + depends = libxc>=5.0.0 depends = libxsmm depends = spglib depends = cosma @@ -22,18 +22,17 @@ pkgbase = cp2k conflicts = cp2k-bin conflicts = cp2k-git conflicts = cp2k-data - source = cp2k-8.1.0.tar.gz::https://github.com/cp2k/cp2k/archive/v8.1.0.tar.gz + source = cp2k-8.2.0.tar.gz::https://github.com/cp2k/cp2k/archive/v8.2.0.tar.gz source = git+https://github.com/cp2k/dbcsr.git#tag=v2.1.0 source = basic.psmp source = cuda_plumed.psmp source = cuda.psmp source = plumed.psmp - sha256sums = 1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756 + sha256sums = d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2 sha256sums = SKIP - sha256sums = 8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec - sha256sums = e37f65b984f7ff374349dc3662b42fea15a6ae11b7843184b2a0c89d9d077c96 - sha256sums = 0c7eb8b6f6b724d28b7248e112c20dd9de70bdba06b2774bd1f23c87f03d6e7c - sha256sums = 6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0 + sha256sums = 9f573a24af68a89676cdc51dfdc8edfd55ed87ab189f4ebf632b2ca4552bfb1b + sha256sums = b54c9f1eb1cf968aa672e771f9f56770acc40d5a26ba0f1e58b20d6ab1797eb1 + sha256sums = 504df2b2ab5415ac56807933ae499f2ed0cfdbac9eb8f0a2440387f1f2411911 + sha256sums = ea915cb5d50a4aa86695679ccd46d7aa56f8ff8c81a862403b3e1a89ca2b4a90 pkgname = cp2k - @@ -2,9 +2,9 @@ # Maintainer: Anton Kudelin <kudelin [at] protonmail [dot] com> pkgname=cp2k -pkgver=8.1.0 +pkgver=8.2.0 _dbcsrver=2.1.0 -pkgrel=3 +pkgrel=1 # NVIDIA GPU Generation: Kepler, Pascal, or Volta; # please specify one closest to yours or leave unchanged # if CUDA isn't supposed to be used @@ -13,7 +13,7 @@ pkgdesc="A quantum chemistry and solid state physics software package" arch=("x86_64") url="https://www.cp2k.org" license=("GPL2") -depends=('fftw' 'elpa' 'libxc<5.0' 'libxsmm' 'spglib' 'cosma') +depends=('fftw' 'elpa' 'libxc>=5.0.0' 'libxsmm' 'spglib' 'cosma') makedepends=('gcc-fortran' 'python' 'git' 'libint2') checkdepends=('numactl') optdepends=('cuda: GPU calculations support' @@ -26,12 +26,12 @@ source=("$pkgname-$pkgver.tar.gz::https://github.com/cp2k/cp2k/archive/v$pkgver. "cuda_plumed.psmp" "cuda.psmp" "plumed.psmp") -sha256sums=('1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756' +sha256sums=('d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2' 'SKIP' - '8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec' - 'e37f65b984f7ff374349dc3662b42fea15a6ae11b7843184b2a0c89d9d077c96' - '0c7eb8b6f6b724d28b7248e112c20dd9de70bdba06b2774bd1f23c87f03d6e7c' - '6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0') + '9f573a24af68a89676cdc51dfdc8edfd55ed87ab189f4ebf632b2ca4552bfb1b' + 'b54c9f1eb1cf968aa672e771f9f56770acc40d5a26ba0f1e58b20d6ab1797eb1' + '504df2b2ab5415ac56807933ae499f2ed0cfdbac9eb8f0a2440387f1f2411911' + 'ea915cb5d50a4aa86695679ccd46d7aa56f8ff8c81a862403b3e1a89ca2b4a90') prepare() { # Set up the default build environment @@ -111,14 +111,12 @@ check() { # In the case of a test failure you must examine it carefully # because it can lead to an unpredictable error during a production run. - # We skip regtest-xastdp due to https://github.com/cp2k/cp2k/issues/1243 ./do_regtest \ -cp2kdir ../.. \ -version psmp \ -arch $_arch \ -nobuild \ -maxtasks $_corenumber \ - -skipdir QS/regtest-xastdp \ -jobmaxtime 1000 } diff --git a/basic.psmp b/basic.psmp index 085953a66320..d603e5cb41aa 100644 --- a/basic.psmp +++ b/basic.psmp @@ -1,37 +1,37 @@ -CC = gcc -CXX = g++ -CPP = -FC = mpifort -LD = mpifort +CC = gcc +CXX = g++ +CPP = +FC = mpifort +LD = mpifort -AR = ar -r +AR = ar -r -DFLAGS = -D__FFTW3 \ - -D__LIBINT \ - -D__parallel -D__SCALAPACK \ - -D__ELPA \ - -D__LIBXSMM \ - -D__LIBXC \ - -D__SPGLIB +DFLAGS = -D__FFTW3 \ + -D__LIBINT \ + -D__parallel -D__ELPA -D__COSMA -D__SCALAPACK \ + -D__LIBXSMM \ + -D__LIBXC \ + -D__SPGLIB -INCS = -I/usr/include \ - -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ - -I/usr/include/elpa_openmp-$(_elpaver)/modules +INCS = -I/usr/include \ + -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ + -I/usr/include/elpa_openmp-$(_elpaver)/modules -OPTFLAGS = -O3 -march=native -fopenmp +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 \ - -fallow-argument-mismatch -LDFLAGS = $(FCFLAGS) +CFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) +CXXFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11 +CPPFLAGS = +FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) \ + -ffree-form -ffree-line-length-none \ + -fallow-argument-mismatch +LDFLAGS = $(FCFLAGS) -LIBS = -lxsmmf -lxsmm \ - -lelpa_openmp -lcosma -lscalapack -lblas -llapack \ - -lfftw3 -lfftw3_threads \ - /usr/lib/libint2.a \ - -lxcf03 -lxc \ - -lsymspg \ - -lstdc++ -lpthread -lm -ldl -lz +LIBS = -lxsmmf -lxsmm -lelpa_openmp \ + -lcosma_prefixed_pxgemm -lcosma -lcosta \ + -lscalapack -lblas -llapack \ + -lfftw3 -lfftw3_threads \ + /usr/lib/libint2.a \ + -lxcf03 -lxc \ + -lsymspg \ + -lstdc++ -lpthread -lm -ldl -lz diff --git a/cuda.psmp b/cuda.psmp index 979c80f26348..5f618f8fc35c 100644 --- a/cuda.psmp +++ b/cuda.psmp @@ -1,56 +1,56 @@ -CC = gcc -CXX = g++ -CPP = -FC = mpifort -LD = mpifort +CC = gcc +CXX = g++ +CPP = +FC = mpifort +LD = mpifort -NVCC = nvcc -GPUVER = $(_gpuver) +NVCC = nvcc +GPUVER = $(_gpuver) -AR = ar -r +AR = ar -r -DFLAGS = -D__FFTW3 \ - -D__LIBINT \ - -D__parallel -D__SCALAPACK \ - -D__ELPA \ - -D__LIBXSMM \ - -D__LIBXC \ - -D__SPGLIB \ - -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA +DFLAGS = -D__FFTW3 \ + -D__LIBINT \ + -D__parallel -D__ELPA -D__COSMA -D__SCALAPACK \ + -D__LIBXSMM \ + -D__LIBXC \ + -D__SPGLIB \ + -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA -INCS = -I/usr/include \ - -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ - -I/usr/include/elpa_openmp-$(_elpaver)/modules \ - -I/opt/cuda/include +INCS = -I/usr/include \ + -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ + -I/usr/include/elpa_openmp-$(_elpaver)/modules \ + -I/opt/cuda/include -OPTFLAGS = -O3 -march=native -fopenmp +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 \ - -fallow-argument-mismatch -NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" \ - -gencode arch=compute_35,code=sm_35 \ - -gencode arch=compute_37,code=sm_37 \ - -gencode arch=compute_50,code=sm_50 \ - -gencode arch=compute_52,code=sm_52 \ - -gencode arch=compute_60,code=sm_60 \ - -gencode arch=compute_61,code=sm_61 \ - -gencode arch=compute_70,code=sm_70 \ - -gencode arch=compute_75,code=sm_75 \ - -gencode arch=compute_80,code=sm_80 \ - -gencode arch=compute_86,code=sm_86 \ - -Wno-deprecated-gpu-targets -LDFLAGS = $(FCFLAGS) +CFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) +CXXFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11 +CPPFLAGS = +FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) \ + -ffree-form -ffree-line-length-none \ + -fallow-argument-mismatch +NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" \ + -gencode arch=compute_35,code=sm_35 \ + -gencode arch=compute_37,code=sm_37 \ + -gencode arch=compute_50,code=sm_50 \ + -gencode arch=compute_52,code=sm_52 \ + -gencode arch=compute_60,code=sm_60 \ + -gencode arch=compute_61,code=sm_61 \ + -gencode arch=compute_70,code=sm_70 \ + -gencode arch=compute_75,code=sm_75 \ + -gencode arch=compute_80,code=sm_80 \ + -gencode arch=compute_86,code=sm_86 \ + -Wno-deprecated-gpu-targets +LDFLAGS = $(FCFLAGS) -LIBS = -L/opt/cuda/lib64 -lcudart -lcuda \ - -lcublas -lcufft -lrt -lnvrtc \ - -lxsmmf -lxsmm \ - -lelpa_openmp -lcosma -lscalapack -lblas -llapack \ - -lfftw3 -lfftw3_threads \ - /usr/lib/libint2.a \ - -lxcf03 -lxc \ - -lsymspg \ - -lstdc++ -lpthread -lm -ldl -lz +LIBS = -L/opt/cuda/lib64 -lcudart -lcuda \ + -lcublas -lcufft -lrt -lnvrtc \ + -lxsmmf -lxsmm -lelpa_openmp \ + -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM \ + -lscalapack -lblas -llapack \ + -lfftw3 -lfftw3_threads \ + /usr/lib/libint2.a \ + -lxcf03 -lxc \ + -lsymspg \ + -lstdc++ -lpthread -lm -ldl -lz diff --git a/cuda_plumed.psmp b/cuda_plumed.psmp index d36c7c471860..2f4e9efb5114 100644 --- a/cuda_plumed.psmp +++ b/cuda_plumed.psmp @@ -1,61 +1,60 @@ -CC = gcc -CXX = g++ -CPP = -FC = mpifort -LD = mpifort - -NVCC = nvcc -GPUVER = $(_gpuver) - -AR = ar -r - -DFLAGS = -D__FFTW3 \ - -D__LIBINT \ - -D__parallel -D__SCALAPACK \ - -D__ELPA \ - -D__LIBXSMM \ - -D__LIBXC \ - -D__SPGLIB \ - -D__SIRIUS \ - -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA \ - -D__PLUMED2 - -INCS = -I/usr/include \ - -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ - -I/usr/include/elpa_openmp-$(_elpaver)/modules \ - -I/opt/cuda/include - -OPTFLAGS = -O3 -march=native -fopenmp - -CFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -CXXFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11 -CPPFLAGS = -FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) \ - -ffree-form -ffree-line-length-none \ - -fallow-argument-mismatch -NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" \ - -gencode arch=compute_35,code=sm_35 \ - -gencode arch=compute_37,code=sm_37 \ - -gencode arch=compute_50,code=sm_50 \ - -gencode arch=compute_52,code=sm_52 \ - -gencode arch=compute_60,code=sm_60 \ - -gencode arch=compute_61,code=sm_61 \ - -gencode arch=compute_70,code=sm_70 \ - -gencode arch=compute_75,code=sm_75 \ - -gencode arch=compute_80,code=sm_80 \ - -gencode arch=compute_86,code=sm_86 \ - -Wno-deprecated-gpu-targets -LDFLAGS = $(FCFLAGS) - -LIBS = -L/opt/cuda/lib64 -lcudart -lcuda \ - -lcublas -lcufft -lrt -lnvrtc \ - -lxsmmf -lxsmm \ - -lelpa_openmp -lcosma -lscalapack -lblas -llapack \ - -lfftw3 -lfftw3_threads \ - /usr/lib/libint2.a \ - -lxcf03 -lxc \ - -lsymspg \ - -l$(_plumed) \ - -lstdc++ -lpthread -lm -ldl -lz +CC = gcc +CXX = g++ +CPP = +FC = mpifort +LD = mpifort + +NVCC = nvcc +GPUVER = $(_gpuver) + +AR = ar -r + +DFLAGS = -D__FFTW3 \ + -D__LIBINT \ + -D__parallel -D__ELPA -D__COSMA -D__SCALAPACK \ + -D__LIBXSMM \ + -D__LIBXC \ + -D__SPGLIB \ + -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA \ + -D__PLUMED2 + +INCS = -I/usr/include \ + -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ + -I/usr/include/elpa_openmp-$(_elpaver)/modules \ + -I/opt/cuda/include + +OPTFLAGS = -O3 -march=native -fopenmp + +CFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) +CXXFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11 +CPPFLAGS = +FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) \ + -ffree-form -ffree-line-length-none \ + -fallow-argument-mismatch +NVFLAGS = $(DFLAGS) -O3 -Xcompiler="-fopenmp" \ + -gencode arch=compute_35,code=sm_35 \ + -gencode arch=compute_37,code=sm_37 \ + -gencode arch=compute_50,code=sm_50 \ + -gencode arch=compute_52,code=sm_52 \ + -gencode arch=compute_60,code=sm_60 \ + -gencode arch=compute_61,code=sm_61 \ + -gencode arch=compute_70,code=sm_70 \ + -gencode arch=compute_75,code=sm_75 \ + -gencode arch=compute_80,code=sm_80 \ + -gencode arch=compute_86,code=sm_86 \ + -Wno-deprecated-gpu-targets +LDFLAGS = $(FCFLAGS) + +LIBS = -L/opt/cuda/lib64 -lcudart -lcuda \ + -lcublas -lcufft -lrt -lnvrtc \ + -lxsmmf -lxsmm -lelpa_openmp \ + -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM \ + -lscalapack -lblas -llapack \ + -lfftw3 -lfftw3_threads \ + /usr/lib/libint2.a \ + -lxcf03 -lxc \ + -lsymspg \ + -l$(_plumed) \ + -lstdc++ -lpthread -lm -ldl -lz include /usr/lib/$(_plumed)/src/lib/Plumed.inc diff --git a/plumed.psmp b/plumed.psmp index 80ea50c0f002..281000c2f73f 100644 --- a/plumed.psmp +++ b/plumed.psmp @@ -1,41 +1,41 @@ -CC = gcc -CXX = g++ -CPP = -FC = mpifort -LD = mpifort +CC = gcc +CXX = g++ +CPP = +FC = mpifort +LD = mpifort -AR = ar -r +AR = ar -r -DFLAGS = -D__FFTW3 \ - -D__LIBINT \ - -D__parallel -D__SCALAPACK \ - -D__ELPA \ - -D__LIBXSMM \ - -D__LIBXC \ - -D__SPGLIB \ - -D__PLUMED2 +DFLAGS = -D__FFTW3 \ + -D__LIBINT \ + -D__parallel -D__ELPA -D__COSMA -D__SCALAPACK \ + -D__LIBXSMM \ + -D__LIBXC \ + -D__SPGLIB \ + -D__PLUMED2 -INCS = -I/usr/include \ - -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ - -I/usr/include/elpa_openmp-$(_elpaver)/modules +INCS = -I/usr/include \ + -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ + -I/usr/include/elpa_openmp-$(_elpaver)/modules -OPTFLAGS = -O3 -march=native -fopenmp +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 \ - -fallow-argument-mismatch -LDFLAGS = $(FCFLAGS) +CFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) +CXXFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) -std=c++11 +CPPFLAGS = +FCFLAGS = $(DFLAGS) $(INCS) $(OPTFLAGS) \ + -ffree-form -ffree-line-length-none \ + -fallow-argument-mismatch +LDFLAGS = $(FCFLAGS) -LIBS = -lxsmmf -lxsmm \ - -lelpa_openmp -lcosma -lscalapack -lblas -llapack \ - -lfftw3 -lfftw3_threads \ - /usr/lib/libint2.a \ - -lxcf03 -lxc \ - -lsymspg \ - -l$(_plumed) \ - -lstdc++ -lpthread -lm -ldl -lz +LIBS = -lxsmmf -lxsmm -lelpa_openmp \ + -lcosma_prefixed_pxgemm -lcosma -lcosta \ + -lscalapack -lblas -llapack \ + -lfftw3 -lfftw3_threads \ + /usr/lib/libint2.a \ + -lxcf03 -lxc \ + -lsymspg \ + -l$(_plumed) \ + -lstdc++ -lpthread -lm -ldl -lz include /usr/lib/$(_plumed)/src/lib/Plumed.inc |