diff --git a/package/phyml/3.3/install.sh b/package/phyml/3.3/install.sh new file mode 100755 index 0000000000000000000000000000000000000000..a57b2b69101ed5fbd6f2334ebac4c96cac92089d --- /dev/null +++ b/package/phyml/3.3/install.sh @@ -0,0 +1,22 @@ +#!/bin/bash + +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://github.com/stephaneguindon/phyml/archive/refs/tags/v3.3.20220408.tar.gz +cd ${JARVIS_TMP} +rm -rf phyml-3.3.20220408 +tar -xvf ${JARVIS_DOWNLOAD}/v3.3.20220408.tar.gz +cd phyml-3.3.20220408 +sh autogen.sh +./configure --prefix=$1 --enable-phyml-mpi + +HEADER_FILE="src/utilities.h" +if grep -q '#elif defined(__ARM_NEON__) || defined(__ARM_NEON)' "$HEADER_FILE"; then + echo "NEON code already exists in $SOURCE_FILE. Skipping insertion." +else + sed -i '43a \#elif defined(__ARM_NEON__) || defined(__ARM_NEON)\n#include ' "$HEADER_FILE" + sed -i '778a \#elif defined(__ARM_NEON__) || defined(__ARM_NEON)\nfloat64x2_t *_tPij1, *_tPij2, *_pmat1plk1, *_pmat2plk2, *_plk0, *_l_ev, *_r_ev, *_prod_left, *_prod_rght;' "$HEADER_FILE" +fi + +make +make install diff --git a/templates/prottest/3.4.2/data.prottest.arm.cpu.config b/templates/prottest/3.4.2/data.prottest.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..07e92bb1cd0eb3eda5efdd31555a39e2773385f4 --- /dev/null +++ b/templates/prottest/3.4.2/data.prottest.arm.cpu.config @@ -0,0 +1,52 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +prottest/3.4.2 https://github.com/ddarriba/prottest3/archive/refs/tags/3.4.2-release.tar.gz prottest3-3.4.2-release.tar.gz + +[DEPENDENCY] +set -e +set -x +yum install -y ant +module purge +./jarvis -install hpckit/2024.12.30 com +module use ./software/compiler/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module load bisheng/compiler4.1.0/bishengmodule +module load bisheng/hmpi2.4.3/hmpi +export CC=mpicc CXX=mpicxx FC=mpifort +module use ./software/moduledeps/bisheng4.1.0-hmpi2.4.3 +./jarvis -install phyml/3.3 bisheng+mpi +module load phyml/3.3 + +rm -rf prottest3-3.4.2-release +tar -xzvf ${JARVIS_DOWNLOAD}/prottest3-3.4.2-release.tar.gz + +[ENV] +module purge +module use ${JARVIS_ROOT}/software/compiler/hpckit/2024.12.30/HPCKit/24.12.30/modulefiles +module load bisheng/compiler4.1.0/bishengmodule +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.1.0-hmpi2.4.3 +module load phyml/3.3 + +[APP] +app_name = prottest +build_dir = ${JARVIS_ROOT}/prottest3-3.4.2-release +binary_dir = ${JARVIS_ROOT}/prottest3-3.4.2-release/dist +case_dir = ${JARVIS_ROOT}/prottest3-3.4.2-release/dist + +[BUILD] +ant jar +cp ${PHYML_PATH}/bin/phyml-mpi dist/bin/ + +[CLEAN] +ant clean + +[RUN] +run = sh runXProtTestHPC.sh +binary = +nodes = 1 + +[PERF] +perf= +nsys= +ncu=--target-processes all