diff options
| -rw-r--r-- | .SRCINFO | 6 | ||||
| -rw-r--r-- | PKGBUILD | 39 | ||||
| -rw-r--r-- | cuda.psmp | 2 | ||||
| -rw-r--r-- | cuda_plumed.psmp | 2 |
4 files changed, 31 insertions, 18 deletions
@@ -1,7 +1,7 @@ pkgbase = cp2k pkgdesc = A quantum chemistry and solid state physics software package pkgver = 8.1.0 - pkgrel = 1 + pkgrel = 2 url = https://www.cp2k.org arch = x86_64 license = GPL2 @@ -31,8 +31,8 @@ pkgbase = cp2k sha256sums = 1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756 sha256sums = SKIP sha256sums = 8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec - sha256sums = 544c1219023419eb497e31e2c47f46c2971c7f3668277f004576a3a9b09e1a2e - sha256sums = bd0f362561ef06a6ac48d05858286bef7a1ee0266dd5ad3c5fa9d5e9486b4edc + sha256sums = e37f65b984f7ff374349dc3662b42fea15a6ae11b7843184b2a0c89d9d077c96 + sha256sums = 0c7eb8b6f6b724d28b7248e112c20dd9de70bdba06b2774bd1f23c87f03d6e7c sha256sums = 6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0 pkgname = cp2k @@ -4,7 +4,7 @@ pkgname=cp2k pkgver=8.1.0 _dbcsrver=2.1.0 -pkgrel=1 +pkgrel=2 # NVIDIA GPU Generation: Kepler, Pascal, or Volta; # please specify one closest to yours or leave unchanged # if CUDA isn't supposed to be used @@ -29,27 +29,33 @@ source=("$pkgname-$pkgver.tar.gz::https://github.com/cp2k/cp2k/archive/v$pkgver. sha256sums=('1e25a865cad0a3958bc3e9e345bb771302015929fa22b299d1eb8f2e07f52756' 'SKIP' '8b6c791a0b7c98ee2c593e3962465de07912e5ff2c611ba2bd1c6703d62ce1ec' - '544c1219023419eb497e31e2c47f46c2971c7f3668277f004576a3a9b09e1a2e' - 'bd0f362561ef06a6ac48d05858286bef7a1ee0266dd5ad3c5fa9d5e9486b4edc' + 'e37f65b984f7ff374349dc3662b42fea15a6ae11b7843184b2a0c89d9d077c96' + '0c7eb8b6f6b724d28b7248e112c20dd9de70bdba06b2774bd1f23c87f03d6e7c' '6f27bcdff18336fd3499c1a82c47f3a0858fb6133f388500f3f21102cf6526e0') prepare() { # Set up the default build environment export _buildmode=0 export _arch="basic" - export _corenumber=$( 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-mpi" | awk -F'/' '{print $4}' ) + export _corenumber=$( grep -c ^processor /proc/cpuinfo ) - # Enable additional features - if [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ] - then - echo "Adding CUDA support" - _buildmode=$((_buildmode | 1)) + # Enabling additional features + if [ $( echo -n $( which nvcc) | tail -c 4 ) == nvcc ] ; then + _gpumem=$( nvidia-smi --query-gpu=memory.total --format=csv,nounits,noheader ) + # Tests require at least 600 MB of GPU memory per core + _memcore=$(($_gpumem / 600)) + if [[ $_memcore -ge 2 ]] ; then + echo "Adding CUDA support" + _buildmode=$((_buildmode | 1)) + if [[ $_corenumber > $_memcore ]] ; then + _corenumber=$_memcore + fi + fi fi - if [[ $_plumed ]] - then + if [[ $_plumed ]] ; then echo "Adding PLUMED support" _buildmode=$((_buildmode | 2)) fi @@ -100,12 +106,19 @@ build() { } check() { - export DATA_DIR="$srcdir/$pkgname-$pkgver/data" cd "$srcdir/$pkgname-$pkgver/tools/regtesting" + export DATA_DIR="$srcdir/$pkgname-$pkgver/data" # 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 + # We skip regtest-xastdp due to https://github.com/cp2k/cp2k/issues/1243 + ./do_regtest \ + -cp2kdir ../.. \ + -version psmp \ + -arch $_arch \ + -nobuild \ + -maxtasks $_corenumber \ + -skipdir QS/regtest-xastdp } package() { diff --git a/cuda.psmp b/cuda.psmp index efb26aa06cdf..979c80f26348 100644 --- a/cuda.psmp +++ b/cuda.psmp @@ -16,7 +16,7 @@ DFLAGS = -D__FFTW3 \ -D__LIBXSMM \ -D__LIBXC \ -D__SPGLIB \ - -D__ACC -D__DBCSR_ACC -D__PW_CUDA + -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA INCS = -I/usr/include \ -I/usr/include/elpa_openmp-$(_elpaver)/elpa \ diff --git a/cuda_plumed.psmp b/cuda_plumed.psmp index 0f5f50c89d62..d36c7c471860 100644 --- a/cuda_plumed.psmp +++ b/cuda_plumed.psmp @@ -17,7 +17,7 @@ DFLAGS = -D__FFTW3 \ -D__LIBXC \ -D__SPGLIB \ -D__SIRIUS \ - -D__ACC -D__DBCSR_ACC -D__PW_CUDA \ + -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA \ -D__PLUMED2 INCS = -I/usr/include \ |