Loading .gitlab-ci.yml 0 → 100644 +36 −0 Original line number Diff line number Diff line image: ubuntu:latest test: before_script: # Install Linux Packages: - apt-get update - hostname - export HOME=/builds/exaalt/ - env - apt-get --yes --force-yes install gfortran libblas-dev liblapack-dev - apt-get --yes --force-yes install cmake python gcc cmake-data g++ git wget - apt-get --yes --force-yes install pkg-config python-numpy python3-numpy libopenmpi-dev # Build LATTE: - cd /builds/exaalt/ - git clone https://github.com/lanl/LATTE.git - cd LATTE - cp ./makefiles/makefile.CHOICES.gfort.lapack.lmp makefile.CHOICES - make # Build LAMMPS: - cd /builds/exaalt/lammps/lib/latte/ - cp Makefile.lammps.gfortran Makefile.lammps - cd /builds/exaalt/lammps/src/ - make yes-latte - make yes-molecule - make serial script: # Test LAMMPS-LATTE Example: - cd /builds/exaalt/lammps/examples/latte/ - ../../src/lmp_serial -in in.latte.water src/LATTE/fix_latte.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -23,7 +23,7 @@ // should LATTE take triclinic box from LAMMPS // does Coulomb potential = pe[i]/q[i], is it 0 when q = 0 // how will this work for serial/parallel LAMMPS with serial/parallel LATTE // NOTE: ADD checks for metal units !!!!!!!!!!!!! // INPORTANT NOTE: ADD checks for metal units !!!!!!!!!!!!! #include <stdio.h> #include <string.h> Loading Loading @@ -261,9 +261,9 @@ void FixLatte::post_force(int vflag) flags[0] = pbcflag; // 1 for fully periodic, 0 for fully non-periodic flags[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE flags[2] = eflag_atom; //pe_peratom; // 1 to return per-atom energies, 0 for no flags[3] = vflag_global; //virial_global; // 1 to return global virial 0 for no flags[4] = vflag_atom; //virial_peratom; // 1 to return per-atom virial, 0 for no flags[2] = eflag_atom; // 1 to return per-atom energies, 0 for no flags[3] = vflag_global; // 1 to return global virial 0 for no flags[4] = vflag_atom; // 1 to return per-atom virial, 0 for no flags[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no // setup LATTE arguments Loading Loading
.gitlab-ci.yml 0 → 100644 +36 −0 Original line number Diff line number Diff line image: ubuntu:latest test: before_script: # Install Linux Packages: - apt-get update - hostname - export HOME=/builds/exaalt/ - env - apt-get --yes --force-yes install gfortran libblas-dev liblapack-dev - apt-get --yes --force-yes install cmake python gcc cmake-data g++ git wget - apt-get --yes --force-yes install pkg-config python-numpy python3-numpy libopenmpi-dev # Build LATTE: - cd /builds/exaalt/ - git clone https://github.com/lanl/LATTE.git - cd LATTE - cp ./makefiles/makefile.CHOICES.gfort.lapack.lmp makefile.CHOICES - make # Build LAMMPS: - cd /builds/exaalt/lammps/lib/latte/ - cp Makefile.lammps.gfortran Makefile.lammps - cd /builds/exaalt/lammps/src/ - make yes-latte - make yes-molecule - make serial script: # Test LAMMPS-LATTE Example: - cd /builds/exaalt/lammps/examples/latte/ - ../../src/lmp_serial -in in.latte.water
src/LATTE/fix_latte.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -23,7 +23,7 @@ // should LATTE take triclinic box from LAMMPS // does Coulomb potential = pe[i]/q[i], is it 0 when q = 0 // how will this work for serial/parallel LAMMPS with serial/parallel LATTE // NOTE: ADD checks for metal units !!!!!!!!!!!!! // INPORTANT NOTE: ADD checks for metal units !!!!!!!!!!!!! #include <stdio.h> #include <string.h> Loading Loading @@ -261,9 +261,9 @@ void FixLatte::post_force(int vflag) flags[0] = pbcflag; // 1 for fully periodic, 0 for fully non-periodic flags[1] = coulombflag; // 1 for LAMMPS computes Coulombics, 0 for LATTE flags[2] = eflag_atom; //pe_peratom; // 1 to return per-atom energies, 0 for no flags[3] = vflag_global; //virial_global; // 1 to return global virial 0 for no flags[4] = vflag_atom; //virial_peratom; // 1 to return per-atom virial, 0 for no flags[2] = eflag_atom; // 1 to return per-atom energies, 0 for no flags[3] = vflag_global; // 1 to return global virial 0 for no flags[4] = vflag_atom; // 1 to return per-atom virial, 0 for no flags[5] = neighflag; // 1 to pass neighbor list to LATTE, 0 for no // setup LATTE arguments Loading
