From 8440bd1777b03369bfc3a06db6910ee5c9509e95 Mon Sep 17 00:00:00 2001 From: Massimiliano Bonomi Date: Wed, 3 Apr 2024 10:16:23 +0200 Subject: [PATCH] disabled all modules, remove boost, remove lammps --- .github/workflows/ci.yml | 18 +- README.md | 2 +- lammps/build.sh | 27 - lammps/conda_build_config.yaml | 2 - lammps/meta.yaml | 53 - plumed/build.sh | 4 +- plumed/meta.yaml | 5 +- test-lammps/Na_MendelevM_2014.eam.fs | 6006 -------------------------- test-lammps/plumed.dat | 20 - test-lammps/start.lmp | 49 - 10 files changed, 8 insertions(+), 6178 deletions(-) delete mode 100644 lammps/build.sh delete mode 100644 lammps/conda_build_config.yaml delete mode 100644 lammps/meta.yaml delete mode 100644 test-lammps/Na_MendelevM_2014.eam.fs delete mode 100644 test-lammps/plumed.dat delete mode 100644 test-lammps/start.lmp diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e3248b4..683b980 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -25,15 +25,13 @@ jobs: source activate build conda-build -c conda-forge plumed conda-build -c conda-forge gromacs - conda-build -c conda-forge lammps - name: Deploy env: CONDA_UPLOAD_TOKEN: ${{ secrets.CONDA_UPLOAD_TOKEN }} run: | source activate base # needed to have correct CONDA_PREFIX - anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/lammps*.tar.bz2 --force - anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force - anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l cecam-2023 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force + anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l isdd-2024 $CONDA_PREFIX/conda-bld/*/plumed*.tar.bz2 --force + anaconda -t $CONDA_UPLOAD_TOKEN upload -u plumed -l isdd-2024 $CONDA_PREFIX/conda-bld/*/gromacs*.tar.bz2 --force - name: Test run: | conda create --name plumed-masterclass @@ -41,11 +39,9 @@ jobs: conda install -y -c conda-forge plumed py-plumed numpy pandas matplotlib notebook mdtraj mdanalysis git # check if python module is working python -c "import plumed; p=plumed.Plumed(); print(p)" - # first install serial gromacs - conda install -y --strict-channel-priority -c plumed/label/masterclass -c conda-forge gromacs # then replace with parallel gromacs and plumed - conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge plumed - conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge gromacs + conda install -y --strict-channel-priority -c plumed/label/isdd-2024 -c conda-forge plumed + conda install -y --strict-channel-priority -c plumed/label/isdd-2024 -c conda-forge gromacs # check if python module is working python -c "import plumed; p=plumed.Plumed(); print(p)" cd test @@ -53,9 +49,3 @@ jobs: cat colvar.dat mpiexec --oversubscribe -np 3 gmx_mpi mdrun -multidir dir? -plumed plumed.dat cat dir*/colvar*.dat - # install lammps - cd - - conda install -y --strict-channel-priority -c plumed/label/cecam-2023 -c conda-forge plumed lammps - cd test-lammps - mpiexec lmp -in start.lmp - cat COLVAR diff --git a/README.md b/README.md index d91fcba..f1bbcb5 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,3 @@ # Conda packages for ISDD-2024 tutorial -This branch is used to build GROMACS 2020.7 and PLUMED 2.9. +This branch is used to build GROMACS 2020.7 and PLUMED 2.9. Optional PLUMED modules are not disabled. diff --git a/lammps/build.sh b/lammps/build.sh deleted file mode 100644 index 246ad34..0000000 --- a/lammps/build.sh +++ /dev/null @@ -1,27 +0,0 @@ -#!/bin/bash -set -e - -if [[ $(uname) == Darwin ]]; then - export SDKROOT="${CONDA_BUILD_SYSROOT}" -fi - -# remove check on plumed version -sed "s/api_version *> *[0-9][0-9]*/false/" src/PLUMED/fix_plumed.cpp > src/PLUMED/fix_plumed.cpp.fix -mv src/PLUMED/fix_plumed.cpp.fix src/PLUMED/fix_plumed.cpp - - -mkdir build -cd build -cmake -DBUILD_MPI=yes \ - -DPKG_MANYBODY=yes \ - -DPKG_KSPACE=yes \ - -DPKG_MOLECULE=yes \ - -DPKG_RIGID=yes \ - -DPKG_EXTRA-DUMP=yes \ - -DPKG_EXTRA-FIX=yes \ - -DPKG_PLUMED=yes \ - -DPLUMED_MODE=runtime \ - ../cmake -make VERBOSE=1 -cp lmp $PREFIX/bin/lmp - diff --git a/lammps/conda_build_config.yaml b/lammps/conda_build_config.yaml deleted file mode 100644 index e4cb6f2..0000000 --- a/lammps/conda_build_config.yaml +++ /dev/null @@ -1,2 +0,0 @@ -CONDA_BUILD_SYSROOT: - - /opt/MacOSX10.9.sdk # [osx] diff --git a/lammps/meta.yaml b/lammps/meta.yaml deleted file mode 100644 index f1ce22b..0000000 --- a/lammps/meta.yaml +++ /dev/null @@ -1,53 +0,0 @@ -package: - name: lammps - version: 2022.06.23 - -build: - number: 1 - -source: - url: https://github.com/lammps/lammps/archive/refs/tags/stable_23Jun2022.tar.gz - md5: 1f7fc1b875fc7b3030856a0676911189 - -requirements: - build: - - {{ compiler('c') }} - - {{ compiler('cxx') }} - - binutils - - sed - - make - - cmake - - llvm-openmp # [osx] - host: - - fftw - - libpng - - libjpeg-turbo - - llvm-openmp # [osx] - - openmpi - - plumed - - zlib - run: - - fftw - - openmpi - - llvm-openmp # [osx] - - plumed >=2 - -test: - commands: - - lmp -help - -about: - home: http://lammps.sandia.gov - license: GPL-2.0 - license_family: GPL - summary: 'LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator.' - - description: | - LAMMPS is a classical molecular dynamics simulation code designed to - run efficiently on parallel computers. It was developed at Sandia - National Laboratories, a US Department of Energy facility, with - funding from the DOE. It is an open-source code, distributed freely - under the terms of the GNU Public License (GPL). - doc_url: http://lammps.sandia.gov/doc/Manual.html - dev_url: https://github.com/lammps/lammps - diff --git a/plumed/build.sh b/plumed/build.sh index 338ec44..24341ad 100644 --- a/plumed/build.sh +++ b/plumed/build.sh @@ -17,7 +17,7 @@ export CPPFLAGS="-D__PLUMED_DEFAULT_KERNEL=$PREFIX/lib/libplumedKernel$SHLIB_EXT export CXXFLAGS="${CXXFLAGS//-O2/-O3}" # libraries are explicitly listed here due to --disable-libsearch -export LIBS="-lboost_serialization -lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS" +export LIBS="-lfftw3 -lgsl -lgslcblas -llapack -lblas -lz $LIBS" # enable MPI export CXX=mpic++ @@ -26,7 +26,7 @@ export CXX=mpic++ # --disable-libsearch forces to link only explicitely requested libraries # --disable-static-patch avoid tests that are only required for static patches # --disable-static-archive makes package smaller -./configure --prefix=$PREFIX --disable-python --disable-libsearch --disable-static-patch --disable-static-archive --enable-modules=all --enable-boost_serialization +./configure --prefix=$PREFIX --disable-python --disable-libsearch --disable-static-patch --disable-static-archive make -j3 make install diff --git a/plumed/meta.yaml b/plumed/meta.yaml index dd7bbf1..ef72899 100644 --- a/plumed/meta.yaml +++ b/plumed/meta.yaml @@ -26,7 +26,6 @@ requirements: - llvm-openmp # [osx] - make host: - - boost-cpp - openmpi - fftw - gsl @@ -35,8 +34,6 @@ requirements: - llvm-openmp # [osx] - zlib run: -# for some not clear reason boost-cpp is needed here as well - - boost-cpp - openmpi - gawk - llvm-openmp # [osx] @@ -69,4 +66,4 @@ about: extra: recipe-maintainers: - - GiovanniBussi + - MaxBonomi diff --git a/test-lammps/Na_MendelevM_2014.eam.fs b/test-lammps/Na_MendelevM_2014.eam.fs deleted file mode 100644 index 76ecae7..0000000 --- a/test-lammps/Na_MendelevM_2014.eam.fs +++ /dev/null @@ -1,6006 +0,0 @@ -Source: M.I. Mendelev, unpublished -Contact information: mendelev@ameslab.gov -Tuesday, Sep 2, 2014 The potential was taken from v1_4_bcc (in C:\SIMULATION.MD\Na\Results\v1_4) -1 Na -10000 1.00000000000000E-0002 10000 9.20000000000000E-0004 9.20000000000000E+0000 -11 2.29897700000000E+0001 4.22786798098572E+0000 bcc -0 -1.00000000000000E-0001 -1.41421356237310E-0001 -1.73205080756888E-0001 -2.00000000000000E-0001 --2.23606797749979E-0001 -2.44948974278318E-0001 -2.64575131106459E-0001 -2.82842712474619E-0001 -3.00000000000000E-0001 --3.16227766016838E-0001 -3.31662479035540E-0001 -3.46410161513775E-0001 -3.60555127546399E-0001 -3.74165738677394E-0001 --3.87298334620742E-0001 -4.00000000000000E-0001 -4.12310562561766E-0001 -4.24264068711929E-0001 -4.35889894354067E-0001 --4.47213595499958E-0001 -4.58257569495584E-0001 -4.69041575982343E-0001 -4.79583152331272E-0001 -4.89897948556636E-0001 --5.00000000000000E-0001 -5.09901951359279E-0001 -5.19615242270663E-0001 -5.29150262212918E-0001 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-1,20 +0,0 @@ -# vim:ft=plumed - -ENVIRONMENTSIMILARITY ... - SPECIES=1-250 - SIGMA=0.07 - CRYSTAL_STRUCTURE=BCC - LATTICE_CONSTANTS=0.423 - LABEL=cv - MORE_THAN={CUBIC D_0=0.38 D_MAX=0.80} - MEAN -... ENVIRONMENTSIMILARITY - -opes: OPES_METAD ARG=cv.morethan PACE=500 BARRIER=100 TEMP=400 STRIDE=2 - -q6: Q6 SPECIES=1-250 SWITCH={CUBIC D_0=0.4 D_MAX=0.5} VMEAN - -diff: MATHEVAL ARG=q6.vmean,cv.mean FUNC=(x-0.0604)/(0.397-0.0604)-(y-0.387)/(0.756-0.387) PERIODIC=NO -UPPER_WALLS ARG=diff AT=0.1 KAPPA=100000 EXP=2 LABEL=uwall STRIDE=2 - -PRINT STRIDE=100 ARG=* FILE=COLVAR diff --git a/test-lammps/start.lmp b/test-lammps/start.lmp deleted file mode 100644 index 1249d88..0000000 --- a/test-lammps/start.lmp +++ /dev/null @@ -1,49 +0,0 @@ -echo both - -variable temperature equal 400. -variable pressure equal 1. -variable tempDamp equal 0.1 # approx 0.1 ps -variable pressureDamp equal 1.0 -variable seed equal 74581 -variable mass equal 22.98977 -variable thermo_out_freq equal 500 -variable restart_out_freq equal 500 -variable dump_out_freq equal 500 - -timer timeout 23:50:00 every 1000 -units metal -lattice bcc 4.228 -region box block 0 5 0 5 0 5 -create_box 1 box -create_atoms 1 random 250 ${seed} box -mass 1 ${mass} -neigh_modify delay 10 every 1 -pair_style eam/fs -pair_coeff * * Na_MendelevM_2014.eam.fs Na -timestep 0.002 -thermo ${thermo_out_freq} -thermo_style custom step temp pe press lx -restart ${restart_out_freq} Restart.lmp Restart2.lmp - -# Minimize - -minimize 1.e-4 1.e-6 100 1000 - -reset_timestep 0 - -# Production - -dump myDump all atom ${dump_out_freq} dump.na -dump myDcdDump all dcd ${dump_out_freq} out.dcd -dump_modify myDump append yes -dump_modify myDcdDump append yes - -fix 1 all plumed plumedfile plumed.dat outfile plumed.out -fix 2 all nph iso ${pressure} ${pressure} ${pressureDamp} -fix 3 all temp/csvr ${temperature} ${temperature} ${tempDamp} ${seed} -fix 4 all momentum 10000 linear 1 1 1 angular -velocity all create ${temperature} ${seed} dist gaussian - -run 1000 - -write_data data.final