diff --git a/INSTALL.md b/INSTALL.md index 365d39b5fb..a88efa42ce 100644 --- a/INSTALL.md +++ b/INSTALL.md @@ -477,6 +477,17 @@ DeePMD-kit - Deep Potential Molecular Dynamics. Support for DeePMD-kit can be en - For more information see . +### 2y. ACE (optional, atomic cluster expansion ML potentials) + +Atomic cluster expansion for accurate and transferable interatomic potentials support can be enabled +via the flag `-D__ACE`. + +- the library files can be downloaded from +- use cmake/make to compile. There is no install, just ensure that the cp2k build process links in + all three libraries (libpace, libyaml-cpp-pace and libcnpy). Access to ML-PACE/ace + ML-PACE/ace-evaluator and yaml-cpp/include from the library is also needed (see toolchain for + example). + ### 2z. DFTD4 (optional, dispersion correction) - dftd4 - Generally Applicable Atomic-Charge Dependent London Dispersion Correction. diff --git a/Makefile b/Makefile index 482ffb89f6..d4e7d37cab 100644 --- a/Makefile +++ b/Makefile @@ -98,6 +98,8 @@ endif # Begrudgingly tolerated because PyTorch has no C API. OBJ_SRC_FILES += $(SRCDIR)/torch_c_api.cpp +#same as PyTorch +OBJ_SRC_FILES += $(SRCDIR)/ace_c_api.cpp # Included files used by Fypp preprocessor INCLUDED_SRC_FILES = $(notdir $(shell find $(SRCDIR) -name "*.fypp")) @@ -533,6 +535,9 @@ FYPPFLAGS ?= -n # Begrudgingly tolerated because PyTorch has no C API. torch_c_api.o: torch_c_api.cpp $(CXX) -c $(CXXFLAGS) $< +# same as PyTorch +ace_c_api.o: ace_c_api.cpp + $(CXX) -c $(CXXFLAGS) $< ifneq ($(LIBDIR),) $(LIBDIR)/%: diff --git a/docs/methods/machine_learning/ace.md b/docs/methods/machine_learning/ace.md new file mode 100644 index 0000000000..76a117b065 --- /dev/null +++ b/docs/methods/machine_learning/ace.md @@ -0,0 +1,43 @@ +# Atomic Cluster Expansion (ACE) + +The atomic cluster expansion is a complete descriptor of the local atomic environment. By +introducing nonlinear functions of the atomic cluster expansion an interatomic potential is obtained +that is comparable in accuracy to state-of-the-art machine learning potentials. + +## Input Section + +TODO + +Inference in CP2K is performed through the [ACE](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE) +section. As an example, the relevant section for ACE is: + +```none +&ACE + ATOMS O H + POT_FILE_NAME ./sample.yaml +&END ACE +``` + +where the `sample.yaml` refers to the ACE model that was deployed using ACE. An example for the full +input file can be found in the regtests, see +[H2O-64_ACE_MD.inp](https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-ace/H2O-64_ACE_MD.inp) + +### Input details + +The tag [ATOMS](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE.ATOMS) expects a list of +elements/kinds that are to be treated with ACE. +[POT_FILE_NAME](#CP2K_INPUT.FORCE_EVAL.MM.FORCEFIELD.NONBONDED.ACE.POT_FILE_NAME) expects the +filename of the particular ACE fit. + +## Compiling CP2K with ACE + +Running with ACE requires compiling CP2K with the ACE library. For the CP2K binaries, please install +the toolchain using the flag `--with-ace`, which would download ACE from ACE Github release and +compile. GPU support is enabled when CUDA environment exists. + +## Further Resources + +For additional references on ACE see: + +- ACE paper [](#Drautz2019), [](#Lysogorskiy2021), [](#Bochkarev2024) and code + diff --git a/docs/methods/machine_learning/index.md b/docs/methods/machine_learning/index.md index 2ad3aaf515..004f3c7a6e 100644 --- a/docs/methods/machine_learning/index.md +++ b/docs/methods/machine_learning/index.md @@ -9,4 +9,5 @@ nequip nnp pao-ml deepmd +ace ``` diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index e2f6cc4d6a..d274d06665 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -28,6 +28,8 @@ configure_file(base/base_uses.f90 base/base_uses.f90 @ONLY) list( APPEND CP2K_SRCS_F + ace_nlist.F + ace_wrapper.F admm_dm_methods.F admm_dm_types.F admm_methods.F @@ -346,6 +348,7 @@ list( manybody_quip.F manybody_siepmann.F manybody_tersoff.F + manybody_ace.F mao_basis.F mao_methods.F mao_optimizer.F @@ -1443,7 +1446,7 @@ set(CP2K_GRPP_SRCS_F grpp/libgrpp.F) set(CP2K_FPGA_SRC_C pw/fpga/fft_fpga.c pw/fpga/opencl_utils.c) set(CP2K_PW_SRCS_C pw/gpu/pw_gpu_internal.c) set(CP2K_OFFLOAD_SRCS_C offload/offload_buffer.c offload/offload_library.c) -set(CP2K_SRCS_CPP torch_c_api.cpp) +set(CP2K_SRCS_CPP torch_c_api.cpp ace_c_api.cpp) list(APPEND CP2K_SRCS_C "${CP2K_OFFLOAD_SRCS_C}") diff --git a/src/ace_c_api.cpp b/src/ace_c_api.cpp new file mode 100644 index 0000000000..e2c2d1a37e --- /dev/null +++ b/src/ace_c_api.cpp @@ -0,0 +1,268 @@ +/*----------------------------------------------------------------------------*/ +/* CP2K: A general program to perform molecular dynamics simulations */ +/* Copyright 2000-2025 CP2K developers group */ +/* */ +/* SPDX-License-Identifier: GPL-2.0-or-later */ +/*----------------------------------------------------------------------------*/ + +#if defined(__ACE) + +// tested with lammps-user-pace-v.2023.11.25.fix2 +#define COMPUTE_B_GRAD +#define EXTRA_C_PROJECTIONS + +#if 0 +#include +#endif +#include + +#include "ace-evaluator/ace_c_basis.h" +#include "ace-evaluator/ace_evaluator.h" +#include "ace-evaluator/ace_recursive.h" +#include "ace-evaluator/ace_version.h" +#include "ace/ace_b_basis.h" + +struct ACEData { + ACECTildeBasisSet *basis_set; + ACERecursiveEvaluator *ace; + Array1D *virial; + Array2D *forces; +}; + +bool hasEnding(std::string const &fullString, std::string const &ending) { + if (fullString.length() >= ending.length()) { + return (0 == fullString.compare(fullString.length() - ending.length(), + ending.length(), ending)); + } else { + return false; + } +} + +extern "C" void AcePotInitialize(int ntypec, const char *symbolsc, int nlen, + const char *potential_file_name, double *rcutc, + void **acedata_ptr) { + +// avoid mixing C++ I/O with Fortran I/O, TODO: return this data so it can +// be printed on the Fortran side. +#if 0 + printf("---PACE initialization----\n"); + + printf("ACE version: %d.%d.%d\n", VERSION_YEAR, VERSION_MONTH, VERSION_DAY); +#endif + + std::string potential_file_name_str(potential_file_name); + // trim potential_file_name + potential_file_name_str.erase( + potential_file_name_str.find_last_not_of(" \n\r\t") + 1); + + std::string symbols_str(symbolsc, ntypec * 2); + std::vector elements; + for (int i = 0; i < ntypec; i++) { + auto el_str = symbols_str.substr(2 * i, 2); + el_str.erase(el_str.find_last_not_of(" \n\r\t") + 1); + elements.push_back(el_str); + } + if (ntypec != elements.size()) + throw std::runtime_error( + "Number of elements and elements list are inconsistent"); + +#if 0 + printf("Number of atom types: %d\n", ntypec); + printf("Element mapping: "); + for (int i = 0; i < ntypec; i++) + printf(" `%s`", elements[i].c_str()); + printf("\n"); +#endif + + // Elements are contained in a string of length 2*ntypec + // Each element has two chars in the string + // The sequence of the elements in the string corresponds to their mapping, + // i.e., the first element in the string is element 1, the second element in + // the string is element 2, the third element in the string is element 3, + // ... + +#if 0 + printf("Filename: '%s'\n", + potential_file_name_str.c_str()); +#endif + + ACEData *aceData; + + if (hasEnding(potential_file_name_str, ".yaml")) { + ACEBBasisSet bBasisSet = ACEBBasisSet(potential_file_name_str); + ACECTildeBasisSet cTildeBasisSet = bBasisSet.to_ACECTildeBasisSet(); + aceData = new ACEData; + aceData->basis_set = new ACECTildeBasisSet(cTildeBasisSet); + } else if (hasEnding(potential_file_name_str, ".yace")) { + aceData = new ACEData; + aceData->basis_set = new ACECTildeBasisSet(potential_file_name_str.c_str()); + } else { + throw std::invalid_argument("Unrecognized file format: '" + + potential_file_name_str + "'"); + } + aceData->ace = new ACERecursiveEvaluator(); + aceData->ace->set_recursive(true); + + aceData->ace->element_type_mapping.init(1 + ntypec); + // ace->element_type_mapping = {0,1,0}; // 0->0, 1(CP2k)-> 1(ACE), + // 2(CP2k)-> 0(ACE) + for (int i = 1; i <= ntypec; i++) { + auto elemname = elements.at(i - 1); + SPECIES_TYPE mu = aceData->basis_set->get_species_index_by_name(elemname); + if (mu != -1) { +#if 0 + printf("Mapping CP2K atom type #%d(%s) -> ACE species type #%d\n", i, + elemname.c_str(), mu); +#endif + // set up CP2K atom type to ACE species mapping for ace evaluator + aceData->ace->element_type_mapping(i) = mu; + } else { + throw std::runtime_error("Element " + elemname + + " is not supported by ACE-potential from file " + + potential_file_name_str); + } + } + + // the cutoffs of all pairs are stored in a ntypec*ntypec array + // the index 0 corresponds to element 1 + // the index 1 corresponds to element 2 + // the index 2 corresponds to element 3, ... + int k = 0; + for (int i = 1; i <= ntypec; i++) { + for (int j = 1; j <= ntypec; j++) { + rcutc[k] = aceData->basis_set->radial_functions->cut( + aceData->ace->element_type_mapping(i), + aceData->ace->element_type_mapping(j)); + k++; + } + } + + aceData->ace->set_basis(*aceData->basis_set, 1); + aceData->virial = new Array1D(6, "virial"); + aceData->forces = new Array2D(1, 3, "forces"); + *acedata_ptr = (void *)aceData; +#if 0 + printf("---Done PACE initialization----\n"); +#endif +} + +extern "C" void AcePotFinalize(void **acedata_ptr) { + ACEData *aceData = (ACEData *)*acedata_ptr; + delete aceData->basis_set; + delete aceData->ace; + delete aceData->virial; + delete aceData->forces; + delete aceData; +} + +extern "C" void AcePotCompute(int natomc, int nghostc, int neic, int *neiatc, + int *originc, int *nlistc, int *attypec, + double *atposc, double *forcec, double *virialc, + double *energyc, void **acedata_ptr) { + ACEData *aceData = (ACEData *)*acedata_ptr; + // re-point double **x (LAMMPS/C style of 2D array) to atposc + int tot_nat = natomc + nghostc; + double **x = new double *[tot_nat]; + for (int i = 0; i < tot_nat; i++) { + x[i] = &atposc[3 * i]; + } + + std::vector numneigh(natomc, 0); + for (int i = 0; i < natomc; i++) { + numneigh[i] = neiatc[i + 1] - neiatc[i]; + } + + // determine the maximum number of neighbours + int i, jnum; + int max_jnum = 0; + int nei = 0; + for (i = 0; i < natomc; i++) { + jnum = numneigh[i]; + nei = nei + jnum; + if (jnum > max_jnum) + max_jnum = jnum; + } + + aceData->ace->resize_neighbours_cache(max_jnum); + + double dx, dy, dz, fx, fy, fz; + + // resize forces array + if (aceData->forces->get_dim(0) < natomc) + aceData->forces->resize(natomc, 3); + + aceData->forces->fill(0); + aceData->virial->fill(0); + + // main loop over atoms + for (i = 0; i < natomc; i++) { + jnum = numneigh[i]; + + const int *jlist = &nlistc[neiatc[i]]; + + aceData->ace->compute_atom(i, x, attypec, jnum, jlist); + + energyc[i] = aceData->ace->e_atom; + + const double xtmp = x[i][0]; + const double ytmp = x[i][1]; + const double ztmp = x[i][2]; + + for (int jj = 0; jj < jnum; jj++) { + int j = jlist[jj]; + + dx = x[j][0] - xtmp; + dy = x[j][1] - ytmp; + dz = x[j][2] - ztmp; + + fx = aceData->ace->neighbours_forces(jj, 0); + fy = aceData->ace->neighbours_forces(jj, 1); + fz = aceData->ace->neighbours_forces(jj, 2); + + (*aceData->forces)(i, 0) += fx; + (*aceData->forces)(i, 1) += fy; + (*aceData->forces)(i, 2) += fz; + + // virial f_dot_r, identical to LAMMPS virial_fdotr_compute + (*aceData->virial)(0) += dx * fx; + (*aceData->virial)(1) += dy * fy; + (*aceData->virial)(2) += dz * fz; + (*aceData->virial)(3) += dx * fy; + (*aceData->virial)(4) += dx * fz; + (*aceData->virial)(5) += dy * fz; + + // update forces only for real atoms + if (j < natomc) { + (*aceData->forces)(j, 0) -= fx; + (*aceData->forces)(j, 1) -= fy; + (*aceData->forces)(j, 2) -= fz; + } else { + // map ghost j into true_j within periodic cell + int true_j = originc[j]; + (*aceData->forces)(true_j, 0) -= fx; + (*aceData->forces)(true_j, 1) -= fy; + (*aceData->forces)(true_j, 2) -= fz; + } + } + } + + double ene = 0.0; + for (int i = 0; i < natomc; i++) { + ene += energyc[i]; + + forcec[3 * i] = (*aceData->forces)(i, 0); + forcec[3 * i + 1] = (*aceData->forces)(i, 1); + forcec[3 * i + 2] = (*aceData->forces)(i, 2); + } + + // copy virials + for (int i = 0; i < 6; i++) { + virialc[i] = (*aceData->virial)(i); + } + + delete[] x; +} + +#endif // defined(__ACE) + +// EOF diff --git a/src/ace_nlist.F b/src/ace_nlist.F new file mode 100644 index 0000000000..27cc81741c --- /dev/null +++ b/src/ace_nlist.F @@ -0,0 +1,257 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2025 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \par History +!> HAF (16-Apr-2025) : Import into CP2K +!> \author HAF and yury-lysogorskiy and ralf-drautz +! ************************************************************************************************** + +MODULE ace_nlist + + USE ace_wrapper, ONLY: ace_model_compute + USE cell_types, ONLY: cell_type + USE fist_neighbor_list_types, ONLY: fist_neighbor_type,& + neighbor_kind_pairs_type + USE fist_nonbond_env_types, ONLY: ace_data_type,& + fist_nonbond_env_get,& + fist_nonbond_env_type,& + pos_type + USE kinds, ONLY: dp + USE physcon, ONLY: angstrom +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + PUBLIC ace_interface + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ace_nlist' + +CONTAINS + +! +!------------------------------------------------------------------------------------- + +! ************************************************************************************************** +!> \brief ... +!> \param ace_natom ... +!> \param ace_atype ... +!> \param pot_ace ... +!> \param ace_force ... +!> \param ace_virial ... +!> \param fist_nonbond_env ... +!> \param cell ... +!> \param ace_data ... +! ************************************************************************************************** + SUBROUTINE ace_interface(ace_natom, ace_atype, pot_ace, ace_force, ace_virial, & + fist_nonbond_env, cell, ace_data) + + INTEGER, INTENT(IN) :: ace_natom, ace_atype(1:ace_natom) + REAL(kind=dp), INTENT(OUT) :: pot_ace, ace_force(1:3, 1:ace_natom), & + ace_virial(1:6) + TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env + TYPE(cell_type), POINTER :: cell + TYPE(ace_data_type), POINTER :: ace_data + +#if defined(__ACE) + INTEGER :: atom_a, atom_b, counter, ilist, k, m, n, & + natom, nghost, num_update + INTEGER, ALLOCATABLE, DIMENSION(:) :: ghostidx, listidx + REAL(KIND=8), ALLOCATABLE :: forceunroll(:) + REAL(kind=dp) :: cell_v(3), dv(1:3), energy(1:ace_natom) + TYPE(fist_neighbor_type), POINTER :: nonbonded + TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair + TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc + + natom = ace_natom + + CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, & + r_last_update_pbc=r_last_update_pbc, & + num_update=num_update, counter=counter) + + IF ((counter == 1) .OR. (ace_data%refupdate /= num_update)) THEN + ! fist neighborlist are new: + ace_data%refupdate = num_update + + IF (.NOT. ALLOCATED(ace_data%neiat)) THEN + ALLOCATE (ace_data%neiat(0:natom)) + ELSE + CPASSERT(SIZE(ace_data%neiat) > natom) + END IF + + !if more than one mpi task, some neighorlists might be empty + !do we need to check for lone atoms? + ALLOCATE (ghostidx(natom), listidx(natom)) + nghost = 0 + ace_data%neiat(:) = 0 + ace_data%nei = 0 + DO n = 1, SIZE(nonbonded%neighbor_kind_pairs) + neighbor_kind_pair => nonbonded%neighbor_kind_pairs(n) + IF (neighbor_kind_pair%npairs > 0) THEN + IF ((neighbor_kind_pair%cell_vector(1) == 0) .AND. & + (neighbor_kind_pair%cell_vector(2) == 0) .AND. & + (neighbor_kind_pair%cell_vector(3) == 0)) THEN + DO ilist = 1, natom + ghostidx(ilist) = ilist + END DO + ELSE + ghostidx = 0 + END IF + DO ilist = 1, neighbor_kind_pair%npairs + atom_a = ace_data%inverse_index_map(neighbor_kind_pair%list(1, ilist)) + atom_b = ace_data%inverse_index_map(neighbor_kind_pair%list(2, ilist)) + IF ((atom_a == 0) .OR. (atom_b == 0)) CYCLE + ace_data%neiat(atom_a) = ace_data%neiat(atom_a) + 1 + IF (ghostidx(atom_b) == 0) THEN + ! new ghost + nghost = nghost + 1 + ghostidx(atom_b) = nghost + natom + END IF + END DO + END IF + END DO + ! build running sum + DO n = 1, natom + ace_data%neiat(n) = ace_data%neiat(n) + ace_data%neiat(n - 1) + END DO + ace_data%nei = ace_data%neiat(natom) + ace_data%nghost = nghost + + IF (ALLOCATED(ace_data%nlist)) THEN + IF (SIZE(ace_data%nlist) < ace_data%nei) THEN + DEALLOCATE (ace_data%nlist) + ALLOCATE (ace_data%nlist(1:ace_data%nei)) + END IF + ELSE + ALLOCATE (ace_data%nlist(1:ace_data%nei)) + END IF + + IF (ALLOCATED(ace_data%attype)) THEN + IF (SIZE(ace_data%attype) < natom + nghost) THEN + DEALLOCATE (ace_data%atpos) + DEALLOCATE (ace_data%attype) + DEALLOCATE (ace_data%origin) + DEALLOCATE (ace_data%shift) + ALLOCATE (ace_data%atpos(1:3, 1:natom + nghost)) + ALLOCATE (ace_data%attype(1:natom + nghost)) + ALLOCATE (ace_data%origin(1:natom + nghost)) + ALLOCATE (ace_data%shift(1:3, 1:natom + nghost)) + END IF + ELSE + ALLOCATE (ace_data%atpos(1:3, 1:natom + nghost)) + ALLOCATE (ace_data%attype(1:natom + nghost)) + ALLOCATE (ace_data%origin(1:natom + nghost)) + ALLOCATE (ace_data%shift(1:3, 1:natom + nghost)) + END IF + ace_data%attype(1:natom) = ace_atype(:) + + DO n = 1, natom + ace_data%atpos(:, n) = r_last_update_pbc(ace_data%use_indices(n))%r*angstrom + ace_data%origin(n) = n + END DO + ace_data%shift(:, :) = 0 + + k = natom + listidx(1:natom) = ace_data%neiat(0:natom - 1) + DO n = 1, SIZE(nonbonded%neighbor_kind_pairs) + neighbor_kind_pair => nonbonded%neighbor_kind_pairs(n) + IF (neighbor_kind_pair%npairs > 0) THEN + IF ((neighbor_kind_pair%cell_vector(1) == 0) .AND. & + (neighbor_kind_pair%cell_vector(2) == 0) .AND. & + (neighbor_kind_pair%cell_vector(3) == 0)) THEN + DO m = 1, natom + ghostidx(m) = m + END DO + ELSE + ghostidx = 0 + END IF + dv = REAL(neighbor_kind_pair%cell_vector, KIND=dp) + ! dimensions it's not periodic with should be zero in cell_vector + ! so should always be valid: + cell_v = MATMUL(cell%hmat, dv)*angstrom + DO ilist = 1, neighbor_kind_pair%npairs + atom_a = ace_data%inverse_index_map(neighbor_kind_pair%list(1, ilist)) + atom_b = ace_data%inverse_index_map(neighbor_kind_pair%list(2, ilist)) + IF ((atom_a == 0) .OR. (atom_b == 0)) CYCLE + IF (ghostidx(atom_b) == 0) THEN + k = k + 1 + ace_data%atpos(:, k) = ace_data%atpos(:, atom_b) + cell_v + ace_data%shift(:, k) = neighbor_kind_pair%cell_vector + ace_data%origin(k) = atom_b + ace_data%attype(k) = ace_atype(atom_b) + ghostidx(atom_b) = k + END IF + listidx(atom_a) = listidx(atom_a) + 1 + ace_data%nlist(listidx(atom_a)) = ghostidx(atom_b) + END DO + END IF + END DO + + DEALLOCATE (ghostidx) + DEALLOCATE (listidx) + +! transforming to c call +! -> atom index will change from 1...n to 0...n-1 -> subtract 1 from neighborlist + ace_data%nlist(1:ace_data%nei) = ace_data%nlist(1:ace_data%nei) - 1 + ace_data%origin(1:natom + nghost) = ace_data%origin(1:natom + nghost) - 1 +!----------------------------------------------- + + ELSE ! no changes in neighbor list just update positions: + nghost = ace_data%nghost + DO n = 1, natom + ace_data%atpos(:, n) = r_last_update_pbc(ace_data%use_indices(n))%r*angstrom + END DO + DO n = natom + 1, natom + nghost + dv = REAL(ace_data%shift(:, n), KIND=dp)*angstrom + !origin+1 since we already changed to C notation for origin: + ace_data%atpos(:, n) = ace_data%atpos(:, ace_data%origin(n) + 1) + MATMUL(cell%hmat, dv) + END DO + END IF + +! -> force array + ALLOCATE (forceunroll(1:3*natom)) + forceunroll = 0.0 + pot_ace = 0.0 + ace_virial = 0.0 + + CALL ace_model_compute( & + natomc=natom, & + nghostc=nghost, & + neic=ace_data%nei, & + neiatc=ace_data%neiat, & + originc=ace_data%origin, & + nlistc=ace_data%nlist, & + attypec=ace_data%attype, & + atposc=RESHAPE(ace_data%atpos, (/3*(natom + nghost)/)), & + forcec=forceunroll, & + virialc=ace_virial, & + energyc=energy, & + model=ace_data%model) + + ace_force = RESHAPE(forceunroll, (/3, natom/)) + pot_ace = SUM(energy(1:natom)) + + DEALLOCATE (forceunroll) + +#else + MARK_USED(ace_natom) + MARK_USED(ace_atype) + MARK_USED(pot_ace) + MARK_USED(ace_force) + MARK_USED(ace_virial) + MARK_USED(fist_nonbond_env) + MARK_USED(cell) + MARK_USED(ace_data) + CPABORT("CP2K was compiled without ACE library.") +#endif + + END SUBROUTINE ace_interface + +!---------------------------------------------------------------------------------- + +END MODULE ace_nlist diff --git a/src/ace_wrapper.F b/src/ace_wrapper.F new file mode 100644 index 0000000000..b95902b04e --- /dev/null +++ b/src/ace_wrapper.F @@ -0,0 +1,214 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2025 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Interface to ACE C wrapper. +! ************************************************************************************************** + +MODULE ace_wrapper + USE ISO_C_BINDING, ONLY: C_CHAR,& + C_DOUBLE,& + C_INT,& + C_NULL_CHAR,& + C_NULL_PTR,& + C_PTR +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + PUBLIC :: ace_model_type, ace_model_compute, ace_model_initialize, ace_model_release + + TYPE ace_model_type + TYPE(C_PTR) :: c_ptr = C_NULL_PTR + CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: symbolc + END TYPE ace_model_type + + INTERFACE ace_interface +! ************************************************************************************************** +!> \brief ... +!> \param natomc ... +!> \param nghostc ... +!> \param neic ... +!> \param neiatc ... +!> \param originc ... +!> \param nlistc ... +!> \param attypec ... +!> \param atposc ... +!> \param forcec ... +!> \param virialc ... +!> \param energyc ... +!> \param acedata_ptr ... +! ************************************************************************************************** + SUBROUTINE AcePotCompute(natomc, nghostc, neic, neiatc, originc, nlistc, & + attypec, atposc, forcec, virialc, energyc, & + acedata_ptr) BIND(C, NAME="AcePotCompute") + + IMPORT :: C_PTR, C_INT, C_DOUBLE + INTEGER(C_INT), VALUE :: natomc + INTEGER(C_INT), VALUE :: nghostc + INTEGER(C_INT), VALUE :: neic + INTEGER(C_INT), DIMENSION(0:natomc) :: neiatc + INTEGER(C_INT), DIMENSION(1:nghostc) :: originc + INTEGER(C_INT), DIMENSION(1:neic) :: nlistc + INTEGER(C_INT), DIMENSION(1:natomc + nghostc) :: attypec + REAL(C_DOUBLE), DIMENSION(1:3*(natomc + nghostc)) :: atposc + REAL(C_DOUBLE), DIMENSION(1:3*natomc) :: forcec + REAL(C_DOUBLE), DIMENSION(1:6) :: virialc + REAL(C_DOUBLE), DIMENSION(1:natomc) :: energyc + TYPE(C_PTR) :: acedata_ptr + END SUBROUTINE +! ************************************************************************************************** +!> \brief ... +!> \param ntypec ... +!> \param symbolc ... +!> \param nlen ... +!> \param cname ... +!> \param rcutc ... +!> \param acedata_ptr ... +! ************************************************************************************************** + SUBROUTINE AcePotInitialize(ntypec, symbolc, nlen, cname, rcutc, & + acedata_ptr) BIND(C, NAME="AcePotInitialize") + USE ISO_C_BINDING, ONLY: C_CHAR, C_INT, C_DOUBLE, C_PTR + INTEGER(C_INT), VALUE :: ntypec + CHARACTER(KIND=C_CHAR, LEN=1), DIMENSION(*) :: symbolc + INTEGER(C_INT), VALUE :: nlen + CHARACTER(KIND=C_CHAR, LEN=1), DIMENSION(*) :: cname + REAL(C_DOUBLE), DIMENSION(1:ntypec, 1:ntypec) :: rcutc + TYPE(C_PTR) :: acedata_ptr + + END SUBROUTINE AcePotInitialize +! ************************************************************************************************** +!> \brief ... +!> \param acedata_ptr ... +! ************************************************************************************************** + SUBROUTINE AcePotFinalize(acedata_ptr) BIND(C, NAME="AcePotFinalize") + USE ISO_C_BINDING, ONLY: C_PTR + TYPE(C_PTR) :: acedata_ptr + + END SUBROUTINE AcePotFinalize + END INTERFACE ace_interface + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param natomc ... +!> \param nghostc ... +!> \param neic ... +!> \param neiatc ... +!> \param originc ... +!> \param nlistc ... +!> \param attypec ... +!> \param atposc ... +!> \param forcec ... +!> \param virialc ... +!> \param energyc ... +!> \param model ... +! ************************************************************************************************** + SUBROUTINE ace_model_compute(natomc, nghostc, neic, neiatc, originc, nlistc, & + attypec, atposc, forcec, virialc, energyc, model) + + INTEGER :: natomc, nghostc, neic + INTEGER, DIMENSION(0:natomc), INTENT(IN) :: neiatc + INTEGER, DIMENSION(1:nghostc), INTENT(IN) :: originc + INTEGER, DIMENSION(1:neic), INTENT(IN) :: nlistc + INTEGER, DIMENSION(1:natomc + nghostc), INTENT(IN) :: attypec + REAL(KIND=8), DIMENSION(1:3*(natomc + nghostc)), & + INTENT(IN) :: atposc + REAL(KIND=8), DIMENSION(1:3*natomc), INTENT(INOUT) :: forcec + REAL(KIND=8), DIMENSION(1:6), INTENT(INOUT) :: virialc + REAL(KIND=8), DIMENSION(1:natomc), INTENT(INOUT) :: energyc + TYPE(ace_model_type), INTENT(IN) :: model + +#if defined(__ACE) + + CALL AcePotCompute(natomc, nghostc, neic, neiatc, originc, nlistc, attypec, & + atposc, forcec, virialc, energyc, model%c_ptr) +#else + MARK_USED(natomc) + MARK_USED(nghostc) + MARK_USED(neic) + MARK_USED(neiatc) + MARK_USED(originc) + MARK_USED(nlistc) + MARK_USED(attypec) + MARK_USED(atposc) + MARK_USED(forcec) + MARK_USED(virialc) + MARK_USED(energyc) + MARK_USED(model) + CPABORT("CP2K was compiled without ACE library.") +#endif + END SUBROUTINE + +! ************************************************************************************************** +!> \brief ... +!> \param ntypec ... +!> \param symbolc ... +!> \param fname ... +!> \param rcutc ... +!> \param model ... +! ************************************************************************************************** + SUBROUTINE ace_model_initialize(ntypec, symbolc, fname, rcutc, model) + USE ISO_C_BINDING, ONLY: C_CHAR, C_NULL_CHAR + INTEGER, INTENT(IN) :: ntypec + CHARACTER(KIND=C_CHAR, LEN=2), & + DIMENSION(1:ntypec), INTENT(IN) :: symbolc + CHARACTER(KIND=C_CHAR, LEN=*), INTENT(IN) :: fname + REAL(KIND=8), DIMENSION(1:ntypec, 1:ntypec), & + INTENT(OUT) :: rcutc + TYPE(ace_model_type), INTENT(OUT) :: model + +#if defined(__ACE) + + CHARACTER(KIND=C_CHAR), DIMENSION(LEN(fname) + 1) :: cname + INTEGER :: i, nlen + + nlen = LEN(fname) + DO i = 1, nlen + cname(i) = fname(i:i) + END DO + nlen = nlen + 1 + cname(nlen) = C_NULL_CHAR + CALL AcePotInitialize(ntypec, symbolc, nlen, cname, rcutc, model%c_ptr) + ALLOCATE (model%symbolc(ntypec)) + DO i = 1, ntypec + model%symbolc(i) = symbolc(i) + END DO +#else + MARK_USED(ntypec) + MARK_USED(symbolc) + MARK_USED(fname) + MARK_USED(rcutc) + MARK_USED(model) + CPABORT("CP2K was compiled without ACE library.") +#endif + END SUBROUTINE ace_model_initialize + +!************************************************************************************************** +!> \brief Releases an ACE model and all its ressources. +!> \param model Pointer to the ACE model. +! ************************************************************************************************** + SUBROUTINE ace_model_release(model) + USE ISO_C_BINDING, ONLY: C_NULL_PTR + TYPE(ace_model_type), INTENT(INOUT) :: model + +#if defined(__ACE) + + CALL AcePotFinalize(model%c_ptr) + model%c_ptr = C_NULL_PTR + IF (ALLOCATED(model%symbolc)) DEALLOCATE (model%symbolc) +#else + MARK_USED(model) + CPABORT("CP2K was compiled without ACE library.") +#endif + + END SUBROUTINE ace_model_release + +END MODULE ace_wrapper + diff --git a/src/common/bibliography.F b/src/common/bibliography.F index dd0c283254..e638d85351 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -89,7 +89,7 @@ MODULE bibliography Stein2022, Stein2024, Pracht2019, & Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, & Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, & - Schambeck2024, Mewes2018, Sertcan2024 + Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024 CONTAINS @@ -1918,6 +1918,26 @@ CONTAINS source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", & year=2024, doi="10.1021/acs.jctc.4c00614") + CALL add_reference(key=Drautz2019, & + authors=s2a("R. Drautz"), & + title="Atomic cluster expansion for accurate and transferable interatomic potentials", & + source="Phys. Rev. B", volume="99", pages="014104", & + year=2019, doi="10.1103/PhysRevB.99.014104") + + CALL add_reference(key=Lysogorskiy2021, & + authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", & + "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", & + "C. Ortner", "R. Drautz"), & + title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", & + source="npj Comput. Mater.", volume="7", pages="97", & + year=2021, doi="10.1038/s41524-021-00559-9") + + CALL add_reference(key=Bochkarev2024, & + authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), & + title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", & + source="Phys. Rev. X", volume="14", pages="021036", & + year=2024, doi="10.1103/PhysRevX.14.021036") + END SUBROUTINE add_all_references END MODULE bibliography diff --git a/src/cp2k_info.F b/src/cp2k_info.F index 2acd6bed59..4092ba3c64 100644 --- a/src/cp2k_info.F +++ b/src/cp2k_info.F @@ -140,6 +140,10 @@ CONTAINS flags = TRIM(flags)//" patched_cufft_70" #endif +#if defined(__ACE) + flags = TRIM(flags)//" ace" +#endif + #if defined(__DEEPMD) flags = TRIM(flags)//" deepmd" #endif diff --git a/src/fist_neighbor_list_control.F b/src/fist_neighbor_list_control.F index 941c85109c..aaadd809f0 100644 --- a/src/fist_neighbor_list_control.F +++ b/src/fist_neighbor_list_control.F @@ -39,7 +39,8 @@ MODULE fist_neighbor_list_control section_vals_val_get USE kinds, ONLY: dp USE message_passing, ONLY: mp_para_env_type - USE pair_potential_types, ONLY: allegro_type,& + USE pair_potential_types, ONLY: ace_type,& + allegro_type,& gal21_type,& gal_type,& nequip_type,& @@ -235,6 +236,9 @@ CONTAINS IF (ANY(potparm%pot(ikind, jkind)%pot%type == allegro_type)) THEN full_nl(ikind, jkind) = .TRUE. END IF + IF (ANY(potparm%pot(ikind, jkind)%pot%type == ace_type)) THEN + full_nl(ikind, jkind) = .TRUE. + END IF full_nl(jkind, ikind) = full_nl(ikind, jkind) END DO END DO diff --git a/src/fist_nonbond_env_types.F b/src/fist_nonbond_env_types.F index ed20b37636..92b84a8176 100644 --- a/src/fist_nonbond_env_types.F +++ b/src/fist_nonbond_env_types.F @@ -11,6 +11,8 @@ !> \author HAF ! ************************************************************************************************** MODULE fist_nonbond_env_types + USE ace_wrapper, ONLY: ace_model_release,& + ace_model_type USE atomic_kind_types, ONLY: atomic_kind_type USE cell_types, ONLY: cell_release,& cell_type @@ -20,7 +22,8 @@ MODULE fist_nonbond_env_types fist_neighbor_type USE kinds, ONLY: default_string_length,& dp - USE pair_potential_types, ONLY: gal21_type,& + USE pair_potential_types, ONLY: ace_type,& + gal21_type,& gal_type,& nequip_type,& pair_potential_pp_release,& @@ -38,7 +41,8 @@ MODULE fist_nonbond_env_types PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, & fist_nonbond_env_get, fist_nonbond_env_create, & fist_nonbond_env_release, pos_type, eam_type, & - quip_data_type, nequip_data_type, allegro_data_type, deepmd_data_type + quip_data_type, nequip_data_type, allegro_data_type, & + deepmd_data_type, ace_data_type ! ************************************************************************************************** TYPE pos_type @@ -77,6 +81,25 @@ MODULE fist_nonbond_env_types TYPE(deepmd_model_type) :: model END TYPE + TYPE ace_data_type + INTEGER, ALLOCATABLE :: use_indices(:) + INTEGER, ALLOCATABLE :: inverse_index_map(:) + INTEGER :: natom = 0 + INTEGER :: nghost = 0 + INTEGER :: refupdate = 0 + INTEGER :: nei = 0 + INTEGER, ALLOCATABLE :: uctype(:) + INTEGER, ALLOCATABLE :: attype(:) + INTEGER, ALLOCATABLE :: origin(:) + INTEGER, ALLOCATABLE :: shift(:, :) + INTEGER, ALLOCATABLE :: neiat(:) + INTEGER, ALLOCATABLE :: nlist(:) + REAL(KIND=dp), ALLOCATABLE :: force(:, :) + REAL(KIND=dp), ALLOCATABLE :: atpos(:, :) + REAL(KIND=dp) :: virial(3, 3) = 0.0_dp + TYPE(ace_model_type) :: model + END TYPE + ! ************************************************************************************************** TYPE fist_nonbond_env_type INTEGER :: natom_types = -1 @@ -107,6 +130,7 @@ MODULE fist_nonbond_env_types TYPE(eam_type), DIMENSION(:), POINTER :: eam_data => NULL() TYPE(quip_data_type), POINTER :: quip_data => NULL() TYPE(deepmd_data_type), POINTER :: deepmd_data => NULL() + TYPE(ace_data_type), POINTER :: ace_data => NULL() TYPE(nequip_data_type), POINTER :: nequip_data => NULL() TYPE(allegro_data_type), POINTER :: allegro_data => NULL() END TYPE fist_nonbond_env_type @@ -143,6 +167,7 @@ CONTAINS !> \param nequip_data ... !> \param allegro_data ... !> \param deepmd_data ... +!> \param ace_data ... !> \param charges ... !> \par History !> 12.2002 created [fawzi] @@ -153,7 +178,7 @@ CONTAINS shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, & rcore_last_update_pbc, cell_last_update, num_update, last_update, & counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, & - quip_data, nequip_data, allegro_data, deepmd_data, charges) + quip_data, nequip_data, allegro_data, deepmd_data, ace_data, charges) TYPE(fist_nonbond_env_type), INTENT(IN) :: fist_nonbond_env TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm @@ -174,6 +199,7 @@ CONTAINS TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data + TYPE(ace_data_type), OPTIONAL, POINTER :: ace_data REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges IF (PRESENT(charges)) charges => fist_nonbond_env%charges @@ -183,6 +209,7 @@ CONTAINS IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data IF (PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data IF (PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data + IF (PRESENT(ace_data)) ace_data => fist_nonbond_env%ace_data IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq @@ -242,6 +269,7 @@ CONTAINS !> \param nequip_data ... !> \param allegro_data ... !> \param deepmd_data ... +!> \param ace_data ... !> \param charges ... !> \par History !> 12.2002 created [fawzi] @@ -252,7 +280,7 @@ CONTAINS shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, & rcore_last_update_pbc, cell_last_update, num_update, last_update, & counter, natom_types, long_range_correction, eam_data, quip_data, & - nequip_data, allegro_data, deepmd_data, charges) + nequip_data, allegro_data, deepmd_data, ace_data, charges) TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm @@ -272,6 +300,7 @@ CONTAINS TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data + TYPE(ace_data_type), OPTIONAL, POINTER :: ace_data REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14 @@ -280,6 +309,7 @@ CONTAINS IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data IF (PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data IF (PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data + IF (PRESENT(ace_data)) fist_nonbond_env%ace_data => ace_data IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut IF (PRESENT(charges)) fist_nonbond_env%charges => charges @@ -354,6 +384,7 @@ CONTAINS NULLIFY (fist_nonbond_env%nequip_data) NULLIFY (fist_nonbond_env%allegro_data) NULLIFY (fist_nonbond_env%deepmd_data) + NULLIFY (fist_nonbond_env%ace_data) NULLIFY (fist_nonbond_env%charges) CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, & potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, & @@ -470,6 +501,10 @@ CONTAINS fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp END IF + IF (ANY(potparm%pot(idim, jdim)%pot%type == ace_type)) THEN + fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp + fist_nonbond_env%ij_kind_full_fac(jdim, idim) = 0.5_dp + END IF IF (ANY(potparm%pot(idim, jdim)%pot%type == gal_type)) THEN fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp fist_nonbond_env%ij_kind_full_fac(idim, jdim) = 0.5_dp @@ -569,6 +604,40 @@ CONTAINS CALL deepmd_model_release(fist_nonbond_env%deepmd_data%model) DEALLOCATE (fist_nonbond_env%deepmd_data) END IF + IF (ASSOCIATED(fist_nonbond_env%ace_data)) THEN + IF (ALLOCATED(fist_nonbond_env%ace_data%use_indices)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%use_indices) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%inverse_index_map)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%inverse_index_map) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%force)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%force) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%atpos)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%atpos) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%uctype)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%uctype) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%attype)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%attype) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%origin)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%origin) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%shift)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%shift) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%neiat)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%neiat) + END IF + IF (ALLOCATED(fist_nonbond_env%ace_data%nlist)) THEN + DEALLOCATE (fist_nonbond_env%ace_data%nlist) + END IF + CALL ace_model_release(fist_nonbond_env%ace_data%model) + DEALLOCATE (fist_nonbond_env%ace_data) + END IF IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc) END IF diff --git a/src/fist_nonbond_force.F b/src/fist_nonbond_force.F index d72d719687..cdc863eb07 100644 --- a/src/fist_nonbond_force.F +++ b/src/fist_nonbond_force.F @@ -38,8 +38,9 @@ MODULE fist_nonbond_force USE message_passing, ONLY: mp_comm_type USE pair_potential_coulomb, ONLY: potential_coulomb USE pair_potential_types, ONLY: & - allegro_type, deepmd_type, gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, & - pair_potential_pp_type, pair_potential_single_type, sh_sh, siepmann_type, tersoff_type + ace_type, allegro_type, deepmd_type, gal21_type, gal_type, nequip_type, nosh_nosh, & + nosh_sh, pair_potential_pp_type, pair_potential_single_type, sh_sh, siepmann_type, & + tersoff_type USE particle_types, ONLY: particle_type USE shell_potential_types, ONLY: get_shell,& shell_kind_type @@ -230,7 +231,7 @@ CONTAINS full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) & .OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) & .OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type) & - .OR. ANY(pot%type == deepmd_type) + .OR. ANY(pot%type == ace_type) .OR. ANY(pot%type == deepmd_type) IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN fac_ei = 0.5_dp*fac_ei fac_vdw = 0.5_dp*fac_vdw @@ -721,7 +722,7 @@ CONTAINS full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) & .OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) & .OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type) & - .OR. ANY(pot%type == deepmd_type) + .OR. ANY(pot%type == ace_type) .OR. ANY(pot%type == deepmd_type) IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN fac_ei = fac_ei*0.5_dp END IF diff --git a/src/force_fields_all.F b/src/force_fields_all.F index 6a9187d9e5..d2c0800695 100644 --- a/src/force_fields_all.F +++ b/src/force_fields_all.F @@ -64,8 +64,8 @@ MODULE force_fields_all spline_nonbond_control USE pair_potential_coulomb, ONLY: potential_coulomb USE pair_potential_types, ONLY: & - allegro_type, deepmd_type, ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, & - nosh_nosh, nosh_sh, pair_potential_lj_create, pair_potential_pp_create, & + ace_type, allegro_type, deepmd_type, ea_type, lj_charmm_type, lj_type, nequip_type, & + nn_type, nosh_nosh, nosh_sh, pair_potential_lj_create, pair_potential_pp_create, & pair_potential_pp_type, pair_potential_single_add, pair_potential_single_clean, & pair_potential_single_copy, pair_potential_single_type, quip_type, sh_sh, siepmann_type, & tersoff_type @@ -2042,7 +2042,7 @@ CONTAINS atmname == inp_info%nonbonded%pot(j)%pot%at2) THEN SELECT CASE (inp_info%nonbonded%pot(j)%pot%type(1)) CASE (ea_type, tersoff_type, siepmann_type, quip_type, nequip_type, & - allegro_type, deepmd_type) + allegro_type, deepmd_type, ace_type) ! Charge is zero for EAM, TERSOFF and SIEPMANN type potential ! Do nothing.. CASE DEFAULT diff --git a/src/force_fields_input.F b/src/force_fields_input.F index 9eba85a41a..e9d29cf0b4 100644 --- a/src/force_fields_input.F +++ b/src/force_fields_input.F @@ -18,6 +18,8 @@ !> \author CJM ! ************************************************************************************************** MODULE force_fields_input + USE ace_wrapper, ONLY: ace_model_initialize,& + ace_model_type USE bibliography, ONLY: Clabaut2020,& Clabaut2021,& Siepmann1995,& @@ -65,7 +67,7 @@ MODULE force_fields_input USE memory_utilities, ONLY: reallocate USE message_passing, ONLY: mp_para_env_type USE pair_potential_types, ONLY: & - allegro_pot_type, allegro_type, b4_type, bm_type, deepmd_type, & + ace_type, allegro_pot_type, allegro_type, b4_type, bm_type, deepmd_type, & do_potential_single_allocation, ea_type, eam_pot_type, ft_pot_type, ft_type, ftd_type, & gal21_type, gal_type, gp_type, gw_type, ip_type, ipbv_pot_type, lj_charmm_type, & nequip_pot_type, nequip_type, no_potential_single_allocation, pair_potential_p_type, & @@ -107,9 +109,9 @@ CONTAINS CHARACTER(LEN=default_string_length), & DIMENSION(:), POINTER :: atm_names - INTEGER :: nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, ndeepmd, neam, ngal, & - ngal21, ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, & - ntersoff, ntors, ntot, nubs, nwl + INTEGER :: nace, nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, ndeepmd, neam, & + ngal, ngal21, ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, & + ntab, ntersoff, ntors, ntot, nubs, nwl LOGICAL :: explicit, unique_spline REAL(KIND=dp) :: min_eps_spline_allowed TYPE(input_info_type), POINTER :: inp_info @@ -332,6 +334,18 @@ CONTAINS CALL read_deepmd_section(inp_info%nonbonded, tmp_section2, ntot) END IF + tmp_section2 => section_vals_get_subs_vals(tmp_section, "ACE") + CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=nace) + ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + & + nquip + nnequip + nallegro + ntab + ndeepmd + IF (explicit) THEN + ! avoid repeating the ace section for each pair + CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names) + nace = nace - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2 + CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + nace, ace=.TRUE.) + CALL read_ace_section(inp_info%nonbonded, tmp_section2, ntot) + END IF + END IF tmp_section => section_vals_get_subs_vals(ff_section, "NONBONDED14") @@ -667,7 +681,70 @@ CONTAINS END DO END SUBROUTINE read_eam_section +! ************************************************************************************** +!> \brief Reads the ACE section +!> \param nonbonded ... +!> \param section ... +!> \param start ... ! ************************************************************************************************** + SUBROUTINE read_ace_section(nonbonded, section, start) + TYPE(pair_potential_p_type), POINTER :: nonbonded + TYPE(section_vals_type), POINTER :: section + INTEGER, INTENT(IN) :: start + + CHARACTER(LEN=2), ALLOCATABLE, DIMENSION(:) :: ace_atype_symbol + CHARACTER(LEN=default_path_length) :: ace_filename + CHARACTER(LEN=default_string_length) :: ace_file_name + CHARACTER(LEN=default_string_length), & + DIMENSION(:), POINTER :: atm_names + INTEGER :: ace_ntype, isec, jsec, n_items + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: rcutall + TYPE(ace_model_type) :: model + + n_items = 1 + isec = 1 + n_items = isec*n_items + CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names) + + ace_ntype = SIZE(atm_names) + ALLOCATE (ace_atype_symbol(ace_ntype), rcutall(ace_ntype, ace_ntype)) + DO isec = 1, ace_ntype + ace_atype_symbol(isec) = atm_names(isec) (1:2) + END DO + CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=ace_file_name) + + ace_filename = discover_file(ace_file_name) + +#if defined(__ACE) + ! need ace_model_initialize() here somewhere to get rcut + CALL ace_model_initialize(ntypec=ace_ntype, symbolc=ace_atype_symbol, & + fname=TRIM(ace_filename), rcutc=rcutall, model=model) +#else + CPABORT("CP2K was compiled without ACE library.") +#endif + + DO isec = 1, SIZE(atm_names) + DO jsec = isec, SIZE(atm_names) + nonbonded%pot(start + n_items)%pot%type = ace_type + nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec) + nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec) + CALL uppercase(nonbonded%pot(start + n_items)%pot%at1) + CALL uppercase(nonbonded%pot(start + n_items)%pot%at2) + + nonbonded%pot(start + n_items)%pot%set(1)%ace%ace_file_name = ace_filename + nonbonded%pot(start + n_items)%pot%set(1)%ace%atom_ace_type = isec + nonbonded%pot(start + n_items)%pot%set(1)%ace%model = model + + !using rcutall(isec,jsec) instead of maxval(rcutall) TODO check that + !it shouldn't be jsec,isec? + nonbonded%pot(start + n_items)%pot%rcutsq = cp_unit_to_cp2k(rcutall(isec, jsec), "angstrom")**2 + + n_items = n_items + 1 + END DO + END DO + END SUBROUTINE read_ace_section + +! ************************************************************************************** !> \brief Reads the DEEPMD section !> \param nonbonded ... !> \param section ... diff --git a/src/input_cp2k_mm.F b/src/input_cp2k_mm.F index 953441fcf7..4cb699bbaf 100644 --- a/src/input_cp2k_mm.F +++ b/src/input_cp2k_mm.F @@ -15,9 +15,9 @@ ! ************************************************************************************************** MODULE input_cp2k_mm USE bibliography, ONLY: & - Batzner2022, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Foiles1986, Mitchell1993, & - Musaelian2023, QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Wang2018, & - Yamada2000, Zeng2023 + Batzner2022, Bochkarev2024, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Drautz2019, & + Foiles1986, Lysogorskiy2021, Mitchell1993, Musaelian2023, QUIP_ref, Siepmann1995, & + Tersoff1988, Tosi1964a, Tosi1964b, Wang2018, Yamada2000, Zeng2023 USE cp_output_handling, ONLY: cp_print_key_section_create,& debug_print_level,& high_print_level,& @@ -1188,6 +1188,10 @@ CONTAINS CALL section_add_subsection(section, subsection) CALL section_release(subsection) + CALL create_ACE_section(subsection) + CALL section_add_subsection(section, subsection) + CALL section_release(subsection) + CALL create_DEEPMD_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) @@ -1617,6 +1621,43 @@ CONTAINS END SUBROUTINE create_ALLEGRO_section +! ************************************************************************************************** +!> \brief This section specifies the input parameters for ACE potential type +!> \param section the section to create +!> \author +! ************************************************************************************************** + SUBROUTINE create_ACE_section(section) + TYPE(section_type), POINTER :: section + + TYPE(keyword_type), POINTER :: keyword + + CALL section_create(section, __LOCATION__, name="ACE", & + description="This section specifies the input parameters for Atomic Cluster Expansion type. "// & + "Mainly intended for accurate representation of "// & + "potential energy surfaces. "// & + "Requires linking with ACE library from "// & + "https://github.com/ICAMS/lammps-user-pace .", & + citations=(/Drautz2019, Lysogorskiy2021, Bochkarev2024/), & + n_keywords=1, n_subsections=0, repeats=.FALSE.) + NULLIFY (keyword) + + CALL keyword_create(keyword, __LOCATION__, name="ATOMS", & + description="Defines the atomic species. "// & + "Provide a list of each element, "// & + "making sure that the mapping from the ATOMS list to ACE atom types is correct.", & + usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, & + n_var=-1) + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", & + variants=(/"PARMFILE"/), & + description="Specifies the filename that contains the ACE potential parameters.", & + usage="POT_FILE_NAME {FILENAME}", default_lc_val="test.yaml") + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + END SUBROUTINE create_ACE_section + ! ************************************************************************************************** !> \brief This section specifies the input parameters for DEEPMD potential type !> \param section the section to create diff --git a/src/manybody_ace.F b/src/manybody_ace.F new file mode 100644 index 0000000000..f420f4fef9 --- /dev/null +++ b/src/manybody_ace.F @@ -0,0 +1,248 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2025 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \par History +!> HAF (16-Apr-2025) : Import into CP2K +!> \author HAF and yury-lysogorskiy and ralf-drautz +! ************************************************************************************************** + +MODULE manybody_ace + + USE ISO_C_BINDING, ONLY: C_ASSOCIATED + USE ace_nlist, ONLY: ace_interface + USE atomic_kind_types, ONLY: atomic_kind_type,& + get_atomic_kind + USE bibliography, ONLY: Bochkarev2024,& + Drautz2019,& + Lysogorskiy2021,& + cite_reference + USE cell_types, ONLY: cell_type + USE fist_nonbond_env_types, ONLY: ace_data_type,& + fist_nonbond_env_get,& + fist_nonbond_env_set,& + fist_nonbond_env_type + USE kinds, ONLY: dp + USE pair_potential_types, ONLY: ace_type,& + pair_potential_pp_type,& + pair_potential_single_type + USE particle_types, ONLY: particle_type + USE physcon, ONLY: angstrom,& + evolt +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + PUBLIC ace_energy_store_force_virial, ace_add_force_virial + + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_ace' + +CONTAINS + +! ************************************************************************************************** +!> \brief ... +!> \param particle_set ... +!> \param atomic_kind_set ... +!> \param potparm ... +!> \param ace_data ... +! ************************************************************************************************** + SUBROUTINE init_ace_data(particle_set, atomic_kind_set, potparm, & + ace_data) + + TYPE(particle_type), POINTER :: particle_set(:) + TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:) + TYPE(pair_potential_pp_type), POINTER :: potparm + TYPE(ace_data_type), POINTER :: ace_data + + CHARACTER(LEN=*), PARAMETER :: routineN = 'init_ace_data' + + CHARACTER(2) :: element_symbol + INTEGER :: ace_natom, handle, i, iat, iat_use, & + ikind, jkind, lkind, n_atoms + INTEGER, ALLOCATABLE :: use_atom_type(:) + INTEGER, DIMENSION(:), POINTER :: ak_alist + LOGICAL, ALLOCATABLE :: use_atom(:) + TYPE(pair_potential_single_type), POINTER :: pot + + CALL timeset(routineN, handle) + + ! init ace_data + IF (.NOT. ASSOCIATED(ace_data)) THEN + ALLOCATE (ace_data) + END IF + + n_atoms = SIZE(particle_set) + ALLOCATE (use_atom(n_atoms)) + ALLOCATE (use_atom_type(n_atoms)) + use_atom = .FALSE. + use_atom_type = 0 + + DO ikind = 1, SIZE(atomic_kind_set) + pot => potparm%pot(ikind, ikind)%pot + DO i = 1, SIZE(pot%type) + IF (pot%type(i) /= ace_type) CYCLE + CALL get_atomic_kind(atomic_kind=atomic_kind_set(ikind), & + element_symbol=element_symbol, & + natom=lkind, atom_list=ak_alist) + IF (lkind < 1) CYCLE + ace_data%model = pot%set(i)%ace%model + jkind = 0 + DO iat = 1, SIZE(ace_data%model%symbolc) + IF (element_symbol == ace_data%model%symbolc(iat)) THEN + jkind = iat + EXIT + END IF + END DO + CPASSERT(jkind > 0) + DO iat = 1, lkind + use_atom_type(ak_alist(iat)) = jkind + use_atom(ak_alist(iat)) = .TRUE. + END DO + END DO ! i + END DO ! ikind + CPASSERT(C_ASSOCIATED(ace_data%model%c_ptr)) + + ace_natom = COUNT(use_atom) + + IF (.NOT. ALLOCATED(ace_data%uctype)) THEN + ALLOCATE (ace_data%uctype(1:ace_natom)) + END IF + + iat_use = 0 + DO iat = 1, n_atoms + IF (.NOT. use_atom(iat)) CYCLE + iat_use = iat_use + 1 + ace_data%uctype(iat_use) = use_atom_type(iat) + END DO + + IF (iat_use > 0) THEN + CALL cite_reference(Drautz2019) + CALL cite_reference(Lysogorskiy2021) + CALL cite_reference(Bochkarev2024) + END IF + + IF (.NOT. ALLOCATED(ace_data%force)) THEN + ALLOCATE (ace_data%force(3, ace_natom)) + ALLOCATE (ace_data%use_indices(ace_natom)) + ALLOCATE (ace_data%inverse_index_map(n_atoms)) + END IF + CPASSERT(SIZE(ace_data%force, 2) == ace_natom) + + iat_use = 0 + ace_data%inverse_index_map(:) = 0 + DO iat = 1, n_atoms + IF (use_atom(iat)) THEN + iat_use = iat_use + 1 + ace_data%use_indices(iat_use) = iat + ace_data%inverse_index_map(iat) = iat_use + END IF + END DO + ace_data%natom = ace_natom + DEALLOCATE (use_atom, use_atom_type) + + CALL timestop(handle) + + END SUBROUTINE init_ace_data + +! ************************************************************************************************** +!> \brief ... +!> > \param particle_set ... +!> \param particle_set ... +!> \param cell ... +!> \param atomic_kind_set ... +!> \param potparm ... +!> \param fist_nonbond_env ... +!> \param pot_ace ... +! ************************************************************************************************** + SUBROUTINE ace_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, & + fist_nonbond_env, pot_ace) + + TYPE(particle_type), POINTER :: particle_set(:) + TYPE(cell_type), POINTER :: cell + TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:) + TYPE(pair_potential_pp_type), POINTER :: potparm + TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env + REAL(kind=dp), INTENT(OUT) :: pot_ace + + CHARACTER(LEN=*), PARAMETER :: routineN = 'ace_energy_store_force_virial' + + INTEGER :: handle + REAL(kind=dp) :: ace_virial(1:6) + TYPE(ace_data_type), POINTER :: ace_data + + CALL timeset(routineN, handle) + + ! get ace_data to save force, virial info + CALL fist_nonbond_env_get(fist_nonbond_env, ace_data=ace_data) + IF (.NOT. ASSOCIATED(ace_data)) THEN + ALLOCATE (ace_data) + !initialize ace_data: + CALL init_ace_data(particle_set, atomic_kind_set, potparm, ace_data) + CALL fist_nonbond_env_set(fist_nonbond_env, ace_data=ace_data) + END IF + + CALL ace_interface(ace_data%natom, ace_data%uctype, & + pot_ace, ace_data%force, ace_virial, & + fist_nonbond_env, cell, ace_data) + + ! convert units + pot_ace = pot_ace/evolt + ace_data%force = ace_data%force/(evolt/angstrom) + ace_virial = ace_virial/evolt + + ! minus sign due to CP2K conventions + ace_data%virial(1, 1) = -ace_virial(1) + ace_data%virial(2, 2) = -ace_virial(2) + ace_data%virial(3, 3) = -ace_virial(3) + ace_data%virial(1, 2) = -ace_virial(4) + ace_data%virial(2, 1) = -ace_virial(4) + ace_data%virial(1, 3) = -ace_virial(5) + ace_data%virial(3, 1) = -ace_virial(5) + ace_data%virial(2, 3) = -ace_virial(6) + ace_data%virial(3, 2) = -ace_virial(6) + + CALL timestop(handle) + END SUBROUTINE ace_energy_store_force_virial + +! ************************************************************************************************** +!> \brief ... +!> \param fist_nonbond_env ... +!> \param force ... +!> \param pv_nonbond ... +!> \param use_virial ... +! ************************************************************************************************** + SUBROUTINE ace_add_force_virial(fist_nonbond_env, force, pv_nonbond, use_virial) + TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env + REAL(KIND=dp), INTENT(INOUT) :: force(:, :), pv_nonbond(3, 3) + LOGICAL, OPTIONAL :: use_virial + + CHARACTER(LEN=*), PARAMETER :: routineN = 'ace_add_force_virial' + + INTEGER :: handle, iat, iat_use + TYPE(ace_data_type), POINTER :: ace_data + + CALL timeset(routineN, handle) + + CALL fist_nonbond_env_get(fist_nonbond_env, ace_data=ace_data) + + IF (.NOT. ASSOCIATED(ace_data)) RETURN + + DO iat_use = 1, SIZE(ace_data%use_indices) + iat = ace_data%use_indices(iat_use) + CPASSERT(iat >= 1 .AND. iat <= SIZE(force, 2)) + force(1:3, iat) = force(1:3, iat) + ace_data%force(1:3, iat_use) + END DO + + IF (use_virial) THEN + pv_nonbond = pv_nonbond + ace_data%virial + END IF + + CALL timestop(handle) + END SUBROUTINE ace_add_force_virial + +END MODULE manybody_ace diff --git a/src/manybody_potential.F b/src/manybody_potential.F index 12298b9fdd..cb8fda44e7 100644 --- a/src/manybody_potential.F +++ b/src/manybody_potential.F @@ -26,6 +26,8 @@ MODULE manybody_potential pos_type USE input_section_types, ONLY: section_vals_type USE kinds, ONLY: dp + USE manybody_ace, ONLY: ace_add_force_virial,& + ace_energy_store_force_virial USE manybody_allegro, ONLY: allegro_add_force_virial,& allegro_energy_store_force_virial,& destroy_allegro_arrays,& @@ -59,10 +61,10 @@ MODULE manybody_potential tersoff_forces USE message_passing, ONLY: mp_para_env_type USE pair_potential_types, ONLY: & - allegro_pot_type, allegro_type, deepmd_type, ea_type, eam_pot_type, gal21_pot_type, & - gal21_type, gal_pot_type, gal_type, nequip_pot_type, nequip_type, pair_potential_pp_type, & - pair_potential_single_type, quip_type, siepmann_pot_type, siepmann_type, tersoff_pot_type, & - tersoff_type + ace_type, allegro_pot_type, allegro_type, deepmd_type, ea_type, eam_pot_type, & + gal21_pot_type, gal21_type, gal_pot_type, gal_type, nequip_pot_type, nequip_type, & + pair_potential_pp_type, pair_potential_single_type, quip_type, siepmann_pot_type, & + siepmann_type, tersoff_pot_type, tersoff_type USE particle_types, ONLY: particle_type USE util, ONLY: sort #include "./base/base_uses.f90" @@ -111,12 +113,12 @@ CONTAINS nloc_size, npairs, nparticle, nparticle_local, nr_h3O, nr_o, nr_oh, nunique INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a, work_list INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list - LOGICAL :: any_allegro, any_deepmd, any_gal, & - any_gal21, any_nequip, any_quip, & - any_siepmann, any_tersoff - REAL(KIND=dp) :: drij, embed, pot_allegro, pot_deepmd, & - pot_loc, pot_nequip, pot_quip, qr, & - rab2_max, rij(3) + LOGICAL :: any_ace, any_allegro, any_deepmd, & + any_gal, any_gal21, any_nequip, & + any_quip, any_siepmann, any_tersoff + REAL(KIND=dp) :: drij, embed, pot_ace, pot_allegro, & + pot_deepmd, pot_loc, pot_nequip, & + pot_quip, qr, rab2_max, rij(3) REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v REAL(KIND=dp), POINTER :: fembed(:) @@ -142,6 +144,7 @@ CONTAINS any_quip = .FALSE. any_nequip = .FALSE. any_allegro = .FALSE. + any_ace = .FALSE. any_deepmd = .FALSE. CALL timeset(routineN, handle) CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, & @@ -188,6 +191,7 @@ CONTAINS any_quip = any_quip .OR. ANY(pot%type == quip_type) any_nequip = any_nequip .OR. ANY(pot%type == nequip_type) any_allegro = any_allegro .OR. ANY(pot%type == allegro_type) + any_ace = any_ace .OR. ANY(pot%type == ace_type) any_deepmd = any_deepmd .OR. ANY(pot%type == deepmd_type) any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type) any_gal = any_gal .OR. ANY(pot%type == gal_type) @@ -222,6 +226,12 @@ CONTAINS pot_manybody = pot_manybody + pot_allegro CALL destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a) END IF + ! ACE + IF (any_ace) THEN + CALL ace_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, & + fist_nonbond_env, pot_ace) + pot_manybody = pot_manybody + pot_ace + END IF ! DEEPMD IF (any_deepmd) THEN CALL deepmd_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, & @@ -589,9 +599,9 @@ CONTAINS INTEGER, ALLOCATABLE, DIMENSION(:, :) :: eam_kinds_index INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, work_list INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list - LOGICAL :: any_allegro, any_deepmd, any_gal, & - any_gal21, any_nequip, any_quip, & - any_siepmann, any_tersoff + LOGICAL :: any_ace, any_allegro, any_deepmd, & + any_gal, any_gal21, any_nequip, & + any_quip, any_siepmann, any_tersoff REAL(KIND=dp) :: f_eam, fac, fr(3), ptens11, ptens12, ptens13, ptens21, ptens22, ptens23, & ptens31, ptens32, ptens33, rab(3), rab2, rab2_max, rtmp(3) REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi @@ -613,6 +623,7 @@ CONTAINS any_nequip = .FALSE. any_allegro = .FALSE. any_siepmann = .FALSE. + any_ace = .FALSE. any_deepmd = .FALSE. any_gal = .FALSE. any_gal21 = .FALSE. @@ -645,6 +656,15 @@ CONTAINS END DO END DO END DO + DO ikind = 1, nkinds + DO jkind = ikind, nkinds + any_ace = any_ace .OR. ANY(potparm%pot(ikind, jkind)%pot%type == ace_type) + END DO + END DO + ! ACE + IF (any_ace) & + CALL ace_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial) + DO ikind = 1, nkinds DO jkind = ikind, nkinds any_deepmd = any_deepmd .OR. ANY(potparm%pot(ikind, jkind)%pot%type == deepmd_type) @@ -676,6 +696,7 @@ CONTAINS cell_v = MATMUL(cell%hmat, cvi) any_tersoff = any_tersoff .OR. ANY(pot%type == tersoff_type) any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type) + any_ace = any_ace .OR. ANY(pot%type == ace_type) any_deepmd = any_deepmd .OR. ANY(pot%type == deepmd_type) any_gal = any_gal .OR. ANY(pot%type == gal_type) any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type) diff --git a/src/pair_potential.F b/src/pair_potential.F index ae7151c5e7..204ec19133 100644 --- a/src/pair_potential.F +++ b/src/pair_potential.F @@ -29,10 +29,11 @@ MODULE pair_potential default_string_length,& dp USE pair_potential_types, ONLY: & - allegro_type, b4_type, bm_type, compare_pot, deepmd_type, ea_type, ft_type, ftd_type, & - gal21_type, gal_type, gp_type, gw_type, ip_type, list_pot, lj_charmm_type, lj_type, & - multi_type, nequip_type, nn_type, pair_potential_pp_type, pair_potential_single_type, & - potential_single_allocation, quip_type, siepmann_type, tab_type, tersoff_type, wl_type + ace_type, allegro_type, b4_type, bm_type, compare_pot, deepmd_type, ea_type, ft_type, & + ftd_type, gal21_type, gal_type, gp_type, gw_type, ip_type, list_pot, lj_charmm_type, & + lj_type, multi_type, nequip_type, nn_type, pair_potential_pp_type, & + pair_potential_single_type, potential_single_allocation, quip_type, siepmann_type, & + tab_type, tersoff_type, wl_type USE pair_potential_util, ONLY: ener_pot,& ener_zbl,& zbl_matching_polinomial @@ -186,7 +187,7 @@ CONTAINS DO k = 1, SIZE(pot%type) SELECT CASE (pot%type(k)) CASE (lj_type, lj_charmm_type, wl_type, gw_type, ft_type, ftd_type, ip_type, & - b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, allegro_type, tab_type, deepmd_type) + b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, allegro_type, tab_type, deepmd_type, ace_type) pot%no_pp = .FALSE. CASE (tersoff_type) pot%no_mb = .FALSE. @@ -204,7 +205,7 @@ CONTAINS END SELECT ! Special case for EAM SELECT CASE (pot%type(k)) - CASE (ea_type, quip_type, nequip_type, allegro_type, deepmd_type) + CASE (ea_type, quip_type, nequip_type, allegro_type, deepmd_type, ace_type) pot%no_mb = .FALSE. END SELECT END DO @@ -610,6 +611,8 @@ CONTAINS nvar = 1 + nvar CASE (allegro_type) nvar = 1 + nvar + CASE (ace_type) + nvar = 2 + nvar CASE (deepmd_type) nvar = 2 + nvar CASE (ft_type) @@ -698,6 +701,10 @@ CONTAINS CASE (allegro_type) pot_par(nk, 1) = str2id( & TRIM(potparm%pot(i, j)%pot%set(1)%allegro%allegro_file_name)) + CASE (ace_type) + pot_par(nk, 1) = str2id( & + TRIM(potparm%pot(i, j)%pot%set(1)%ace%ace_file_name)) + pot_par(nk, 2) = potparm%pot(i, j)%pot%set(1)%ace%atom_ace_type CASE (deepmd_type) pot_par(nk, 1) = str2id( & TRIM(potparm%pot(i, j)%pot%set(1)%deepmd%deepmd_file_name)) diff --git a/src/pair_potential_types.F b/src/pair_potential_types.F index bdca02d427..4244898bda 100644 --- a/src/pair_potential_types.F +++ b/src/pair_potential_types.F @@ -13,6 +13,7 @@ ! ************************************************************************************************** MODULE pair_potential_types + USE ace_wrapper, ONLY: ace_model_type USE kinds, ONLY: default_path_length,& default_string_length,& dp @@ -53,9 +54,10 @@ MODULE pair_potential_types allegro_type = 17, & gal21_type = 18, & tab_type = 19, & - deepmd_type = 20 + deepmd_type = 20, & + ace_type = 21 - INTEGER, PUBLIC, PARAMETER, DIMENSION(21) :: list_pot = (/nn_type, & + INTEGER, PUBLIC, PARAMETER, DIMENSION(22) :: list_pot = (/nn_type, & lj_type, & lj_charmm_type, & ft_type, & @@ -75,7 +77,8 @@ MODULE pair_potential_types allegro_type, & gal21_type, & tab_type, & - deepmd_type/) + deepmd_type, & + ace_type/) ! Shell model INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, & @@ -111,6 +114,7 @@ MODULE pair_potential_types nequip_pot_type, & allegro_pot_type, & deepmd_pot_type, & + ace_pot_type, & tersoff_pot_type, & siepmann_pot_type, & gal_pot_type, & @@ -176,6 +180,13 @@ MODULE pair_potential_types END TYPE eam_pot_type ! ************************************************************************************************** + TYPE ace_pot_type + CHARACTER(LEN=default_path_length) :: ace_file_name = 'NULL' + INTEGER :: atom_ace_type = 0 + TYPE(ace_model_type) :: model = ace_model_type() + END TYPE ace_pot_type + +! ************************************************************************************************** TYPE deepmd_pot_type CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL' INTEGER :: atom_deepmd_type = 0 @@ -368,6 +379,7 @@ MODULE pair_potential_types TYPE(quip_pot_type), POINTER :: quip => NULL() TYPE(nequip_pot_type), POINTER :: nequip => NULL() TYPE(allegro_pot_type), POINTER :: allegro => NULL() + TYPE(ace_pot_type), POINTER :: ace => NULL() TYPE(deepmd_pot_type), POINTER :: deepmd => NULL() TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL() TYPE(buckmorse_pot_type), POINTER :: buckmo => NULL() @@ -476,6 +488,9 @@ CONTAINS (SUM(ABS(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. & (SUM(ABS(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .TRUE. END IF + CASE (ace_type) + IF ((pot1%set(i)%ace%ace_file_name == pot2%set(i)%ace%ace_file_name) .AND. & + (pot1%set(i)%ace%atom_ace_type == pot2%set(i)%ace%atom_ace_type)) mycompare = .TRUE. CASE (deepmd_type) IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. & (pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE. @@ -633,6 +648,7 @@ CONTAINS potparm%set(i)%quip, & potparm%set(i)%nequip, & potparm%set(i)%allegro, & + potparm%set(i)%ace, & potparm%set(i)%deepmd, & potparm%set(i)%buck4r, & potparm%set(i)%buckmo, & @@ -679,6 +695,7 @@ CONTAINS CALL pair_potential_quip_clean(potparm%set(i)%quip) CALL pair_potential_nequip_clean(potparm%set(i)%nequip) CALL pair_potential_allegro_clean(potparm%set(i)%allegro) + CALL pair_potential_ace_clean(potparm%set(i)%ace) CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd) CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r) CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo) @@ -737,6 +754,7 @@ CONTAINS CALL pair_potential_quip_copy(potparm_source%set(i)%quip, potparm_dest%set(i)%quip) CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip) CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro) + CALL pair_potential_ace_copy(potparm_source%set(i)%ace, potparm_dest%set(i)%ace) CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd) CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft) CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd) @@ -788,6 +806,7 @@ CONTAINS (ASSOCIATED(potparm_dest%set(1)%quip)) .OR. & (ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. & (ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. & + (ASSOCIATED(potparm_dest%set(1)%ace)) .OR. & (ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. & (ASSOCIATED(potparm_dest%set(1)%ft)) .OR. & (ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. & @@ -841,6 +860,7 @@ CONTAINS CALL pair_potential_quip_copy(potparm_tmp%set(i)%quip, potparm_dest%set(i)%quip) CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip) CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro) + CALL pair_potential_ace_copy(potparm_tmp%set(i)%ace, potparm_dest%set(i)%ace) CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd) CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft) CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd) @@ -878,6 +898,7 @@ CONTAINS CALL pair_potential_quip_copy(potparm_source%set(j)%quip, potparm_dest%set(i)%quip) CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip) CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro) + CALL pair_potential_ace_copy(potparm_source%set(j)%ace, potparm_dest%set(i)%ace) CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd) CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft) CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd) @@ -917,6 +938,7 @@ CONTAINS CALL pair_potential_quip_release(potparm%set(i)%quip) CALL pair_potential_nequip_release(potparm%set(i)%nequip) CALL pair_potential_allegro_release(potparm%set(i)%allegro) + CALL pair_potential_ace_release(potparm%set(i)%ace) CALL pair_potential_deepmd_release(potparm%set(i)%deepmd) CALL pair_potential_buck4r_release(potparm%set(i)%buck4r) CALL pair_potential_buckmo_release(potparm%set(i)%buckmo) @@ -1105,20 +1127,21 @@ CONTAINS !> \param gal21 ... !> \param tab ... !> \param deepmd ... +!> \param ace ... !> \author Teodoro Laino [Teo] 11.2005 ! ************************************************************************************************** SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, & quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, & - gp, tersoff, siepmann, gal, gal21, tab, deepmd) + gp, tersoff, siepmann, gal, gal21, tab, deepmd, ace) TYPE(pair_potential_p_type), POINTER :: p INTEGER, INTENT(IN) :: lb1_new, ub1_new LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, quip, nequip, & allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, & - deepmd + deepmd, ace INTEGER :: i, ipot, lb1_old, std_dim, ub1_old - LOGICAL :: check, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, & - lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, & + LOGICAL :: check, lace, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, & + lgal21, lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, & lwilliams TYPE(pair_potential_p_type), POINTER :: work @@ -1132,6 +1155,7 @@ CONTAINS lquip = .FALSE.; IF (PRESENT(quip)) lquip = quip lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip lallegro = .FALSE.; IF (PRESENT(allegro)) lallegro = allegro + lace = .FALSE.; IF (PRESENT(ace)) lace = ace ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd @@ -1149,140 +1173,147 @@ CONTAINS ipot = lj_type check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (llj_charmm) THEN ipot = lj_charmm_type check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lwilliams) THEN ipot = wl_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lgoodwin) THEN ipot = gw_type check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (leam) THEN ipot = ea_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lquip) THEN ipot = quip_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lnequip) THEN ipot = nequip_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lallegro & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lallegro) THEN ipot = allegro_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) + CPASSERT(check) + END IF + IF (lace) THEN + ipot = ace_type + check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & + .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp & + .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) CPASSERT(check) END IF IF (ldeepmd) THEN ipot = deepmd_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp & - .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab) + .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. lace) CPASSERT(check) END IF IF (lbmhft) THEN ipot = ft_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lbmhftd) THEN ipot = ftd_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lipbv) THEN ipot = ip_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lbuck4r) THEN ipot = b4_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lbuckmo) THEN ipot = bm_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (ltersoff) THEN ipot = tersoff_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo & - .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lsiepmann) THEN ipot = siepmann_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo & - .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lgal) THEN ipot = gal_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo & - .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd) + .OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lgal21) THEN ipot = gal21_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo & - .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd) + .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (lgp) THEN ipot = gp_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo & - .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd) + .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd .OR. lace) CPASSERT(check) END IF IF (ltab) THEN ipot = tab_type check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip & .OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lgal21 & - .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal) + .OR. lbuckmo .OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lace) CPASSERT(check) END IF @@ -1328,6 +1359,8 @@ CONTAINS CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip) CASE (allegro_type) CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro) + CASE (ace_type) + CALL pair_potential_ace_create(p%pot(i)%pot%set(std_dim)%ace) CASE (deepmd_type) CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd) CASE (ft_type) @@ -1734,6 +1767,59 @@ CONTAINS END IF END SUBROUTINE pair_potential_eam_release +! ************************************************************************************************** +!> \brief Creates the ACE potential type +!> \param ace ... +!> \author +! ************************************************************************************************** + SUBROUTINE pair_potential_ace_create(ace) + TYPE(ace_pot_type), POINTER :: ace + + CPASSERT(.NOT. ASSOCIATED(ace)) + ALLOCATE (ace) + END SUBROUTINE pair_potential_ace_create + +! ************************************************************************************************** +!> \brief Copy two ACE potential type +!> \param ace_source ... +!> \param ace_dest ... +!> \author +! ************************************************************************************************** + SUBROUTINE pair_potential_ace_copy(ace_source, ace_dest) + TYPE(ace_pot_type), POINTER :: ace_source, ace_dest + + IF (.NOT. ASSOCIATED(ace_source)) RETURN + NULLIFY (ace_dest) + IF (ASSOCIATED(ace_dest)) CALL pair_potential_ace_release(ace_dest) + CALL pair_potential_ace_create(ace_dest) + ace_dest = ace_source + END SUBROUTINE pair_potential_ace_copy + +! ************************************************************************************************** +!> \brief CLEAN the ACE potential type +!> \param ace ... +!> \author +! ************************************************************************************************** + SUBROUTINE pair_potential_ace_clean(ace) + TYPE(ace_pot_type), POINTER :: ace + + IF (.NOT. ASSOCIATED(ace)) RETURN + ace = ace_pot_type() + END SUBROUTINE pair_potential_ace_clean + +! ************************************************************************************************** +!> \brief Destroys the ACE potential type +!> \param ace ... +!> \author +! ************************************************************************************************** + SUBROUTINE pair_potential_ace_release(ace) + TYPE(ace_pot_type), POINTER :: ace + + IF (ASSOCIATED(ace)) THEN + DEALLOCATE (ace) + END IF + END SUBROUTINE pair_potential_ace_release + ! ************************************************************************************************** !> \brief Creates the DEEPMD potential type !> \param deepmd ... diff --git a/tests/Fist/regtest-ace/H2O-64_ACE_MD.inp b/tests/Fist/regtest-ace/H2O-64_ACE_MD.inp new file mode 100644 index 0000000000..13d17f2163 --- /dev/null +++ b/tests/Fist/regtest-ace/H2O-64_ACE_MD.inp @@ -0,0 +1,256 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT H2O-64_ACE_MD + RUN_TYPE MD +&END GLOBAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 100 + TEMPERATURE 300 + TIMESTEP 0.5 + &PRINT + FORCE_LAST + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &THERMOSTAT + REGION GLOBAL + TYPE CSVR + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT + &END MD + &PRINT + &RESTART OFF + &END RESTART + &RESTART_HISTORY OFF + &END RESTART_HISTORY + &END PRINT +&END MOTION + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &NONBONDED + &ACE + ATOMS O H + POT_FILE_NAME ./water_nore_PACE_1k.yaml + &END ACE + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 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6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-ace/TEST_FILES b/tests/Fist/regtest-ace/TEST_FILES new file mode 100644 index 0000000000..ededaccfc6 --- /dev/null +++ b/tests/Fist/regtest-ace/TEST_FILES @@ -0,0 +1,5 @@ +# Test of ACE +H2O-64_ACE_MD.inp 11 1.0E-13 -0.583468254943591 +triclinic.inp 11 1.0E-12 0.002806873949688 +stress_tensor.inp 31 1.0E-10 6.20057464368E+05 +#EOF diff --git a/tests/Fist/regtest-ace/TEST_FILES.toml b/tests/Fist/regtest-ace/TEST_FILES.toml new file mode 100644 index 0000000000..410d969988 --- /dev/null +++ b/tests/Fist/regtest-ace/TEST_FILES.toml @@ -0,0 +1,6 @@ +# Test of ACE +"H2O-64_ACE_MD.inp" = [{matcher="M011", tol=1.0E-13, ref=-0.583468254943591}] +"triclinic.inp" = [{matcher="M011", tol=1.0E-12, ref=0.002806873949688}] +"stress_tensor.inp" = [{matcher="M011", tol=1.0E-14, ref=6.761480380312991}, + {matcher="M031", tol=1.0E-10, ref=6.20057464368E+05}] +#EOF diff --git a/tests/Fist/regtest-ace/stress_tensor.inp b/tests/Fist/regtest-ace/stress_tensor.inp new file mode 100644 index 0000000000..7efc4f1f2a --- /dev/null +++ b/tests/Fist/regtest-ace/stress_tensor.inp @@ -0,0 +1,347 @@ +&GLOBAL + PRINT_LEVEL MEDIUM + PROJECT stress_tensor + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&FORCE_EVAL + METHOD FIST + STRESS_TENSOR ANALYTICAL + &MM + &FORCEFIELD + &NONBONDED + &ACE + ATOMS O H + POT_FILE_NAME ./water_nore_PACE_1k.yaml + &END ACE + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM + &PRINT + &FORCES + &EACH + JUST_ENERGY 1 + &END EACH + &END FORCES + &STRESS_TENSOR + COMPONENTS + &END STRESS_TENSOR + &END PRINT + &SUBSYS + &CELL + A [angstrom] 12.0 0.0 0.0 + B [angstrom] 2.0 14.0 0.0 + C [angstrom] 1.0 1.0 15.0 + PERIODIC XYZ + &END CELL + &COORD + O 9.1300 10.6500 12.4900 + H 8.6200 11.2000 13.1500 + H 9.8800 11.2000 12.1200 + O 3.4400 3.0700 6.3300 + H 3.5000 2.6900 7.2500 + H 3.5800 2.3500 5.6600 + O 5.7300 4.6100 2.1300 + H 5.1600 4.2100 1.4200 + H 6.6700 4.2900 2.0200 + O 6.3700 1.7600 7.5900 + H 6.4400 2.7100 7.8900 + H 6.1900 1.1800 8.3700 + O 11.2400 4.2200 4.5800 + H 12.0500 3.9400 5.0900 + H 10.6100 3.4600 4.5000 + O 6.0500 8.0500 13.1300 + H 6.5500 8.8600 12.8100 + H 5.1500 8.3300 13.4700 + O 0.4200 3.3700 10.5100 + H 0.9500 3.3700 11.3600 + H -0.3700 3.9700 10.6100 + O 5.1400 10.0800 3.9600 + H 6.1300 10.0300 4.0600 + H 4.7700 10.7500 4.6000 + O 6.2500 10.0800 10.4900 + H 5.3000 9.9300 10.2000 + H 6.3300 9.8700 11.4700 + O 9.3900 8.2200 13.2600 + H 9.3200 7.9300 14.2100 + H 9.9900 9.0200 13.2000 + O -0.0100 13.6000 3.9100 + H 0.6300 14.1700 4.4300 + H 0.4600 13.1900 3.1400 + O 8.1100 11.7900 3.3800 + H 8.1300 11.7400 2.3800 + H 8.3300 10.9000 3.7700 + O 10.2300 2.5200 1.3900 + H 9.3300 2.4900 0.9400 + H 10.5100 3.4800 1.4800 + O 6.2400 7.7000 3.9400 + H 6.2500 7.7600 4.9400 + H 5.3700 7.3300 3.6300 + O 0.8700 5.4700 13.0600 + H 1.1100 5.7700 12.1400 + H 1.4800 4.7300 13.3400 + O 1.4800 0.2100 10.4900 + H 0.5700 0.1300 10.0600 + H 1.4200 0.8600 11.2400 + O 3.1600 12.8200 4.7600 + H 3.8100 12.1400 5.0900 + H 2.9700 12.6500 3.8000 + O 6.5900 5.9400 8.1100 + H 7.1200 5.4000 8.7700 + H 6.4100 5.3900 7.3000 + O 5.6900 1.9200 3.9300 + H 6.5100 2.0100 3.3600 + H 5.0400 1.3200 3.4800 + O 9.8500 9.5400 10.1300 + H 10.3700 10.3900 10.1800 + H 9.5400 9.2800 11.0500 + O 2.1600 6.4700 5.6800 + H 2.6200 6.3600 4.8000 + H 2.2500 5.6400 6.2100 + O 0.1100 7.3600 2.7900 + H -0.2800 7.6100 1.9100 + H 0.2600 6.3700 2.8300 + O 0.3900 0.5400 7.8600 + H 0.0500 0.0500 7.0500 + H 1.1400 1.1300 7.5900 + O 1.2100 6.6500 7.9400 + H 1.4700 6.6500 8.9100 + H 0.2400 6.4200 7.8700 + O 4.7600 12.9800 2.3200 + H 5.6200 13.3100 1.9500 + H 4.0500 13.0200 1.6200 + O 9.0800 6.0900 11.9900 + H 9.0600 6.0800 12.9900 + H 9.8900 5.6000 11.6800 + O 2.5100 9.4700 7.7800 + H 3.0100 9.8900 7.0100 + H 2.3900 10.1500 8.5000 + O 0.8100 2.1900 4.8800 + H 1.2800 2.5500 4.0700 + H 0.7700 1.2000 4.8200 + O 10.3200 1.4100 8.9800 + H 10.8100 2.2600 8.7700 + H 9.7000 1.5700 9.7400 + O 9.8700 3.7200 13.5200 + H 9.6400 3.9700 14.4600 + H 10.0700 4.5400 13.0000 + O 1.6000 12.7300 10.9400 + H 1.1100 13.0500 11.7600 + H 1.8400 11.7700 11.0600 + O 10.4600 -0.2000 14.6300 + H 11.1500 0.5000 14.7800 + H 9.5600 0.1600 14.8800 + O 4.6700 3.9600 11.3400 + H 3.9400 4.3600 11.9000 + H 4.9600 4.6200 10.6500 + O 2.3700 1.5200 2.2300 + H 2.9800 2.1100 1.7100 + H 1.4300 1.8400 2.1300 + O 10.1800 4.4400 7.4100 + H 11.1400 4.4800 7.6900 + H 9.9200 5.3200 7.0300 + O 6.0500 7.9000 8.9300 + H 6.2800 8.8700 8.8300 + H 5.0700 7.8100 9.0700 + O 0.6500 2.0200 13.6300 + H -0.0400 2.4300 14.2400 + H 0.6500 1.0300 13.7500 + O 3.7100 5.3500 2.8000 + H 3.6900 5.2500 1.8000 + H 2.9000 4.9100 3.1900 + O 5.2400 11.9000 11.3400 + H 6.0000 12.1000 10.7200 + H 5.2200 12.5800 12.0600 + O 1.2500 10.8300 12.8200 + H 0.3500 11.2100 12.6200 + H 1.8400 11.5500 13.1700 + O 2.7000 9.7200 2.9500 + H 2.2300 10.5700 2.7200 + H 3.3900 9.5200 2.2600 + O 6.9900 1.3900 14.6000 + H 6.0600 1.6600 14.3500 + H 7.0200 1.1500 15.5600 + O 9.8000 9.4100 4.8500 + H 10.4200 9.6400 4.0900 + H 10.2500 8.7700 5.4600 + O 4.5100 6.1700 12.8800 + H 3.8800 6.6400 12.2700 + H 5.4400 6.2400 12.5200 + O 2.1000 6.6200 15.0300 + H 1.8500 7.3900 15.6200 + H 2.2000 6.9300 14.0900 + O 11.1400 8.0100 8.7700 + H 10.5900 7.7000 9.5500 + H 11.3800 8.9700 8.8900 + O 9.0600 5.3600 3.4000 + H 8.5200 4.9300 2.6700 + H 9.4300 6.2200 3.0600 + O 11.4600 10.9100 6.4900 + H 11.9200 10.0200 6.4700 + H 11.5200 11.3000 7.4000 + O 7.9400 7.3300 6.0400 + H 8.5300 6.5500 5.8400 + H 8.1700 7.7000 6.9300 + O 9.1000 13.1600 12.5500 + H 9.2000 13.5900 11.6500 + H 8.5900 13.7700 13.1500 + O 2.9700 1.4800 14.7600 + H 2.4300 2.3100 14.8600 + H 2.9100 1.1500 13.8200 + O 7.4700 3.0000 12.8600 + H 7.7700 3.0900 13.8100 + H 6.7500 3.6700 12.6800 + O 2.7500 8.6500 11.0600 + H 3.0400 9.2100 10.2900 + H 2.7200 9.2100 11.8800 + O 6.1800 12.2000 6.7900 + H 7.1600 12.0400 6.6300 + H 6.0300 12.3100 7.7700 + O 2.8000 2.5900 11.5200 + H 2.5700 2.9100 10.6000 + H 2.4000 3.2100 12.2000 + O 9.2500 9.2000 1.4500 + H 9.5800 9.9000 2.0900 + H 9.6900 8.3300 1.6600 + O 10.4500 5.7400 0.6300 + H 10.1400 6.6800 0.4900 + H 10.1000 5.1700 -0.1100 + O 6.0300 8.0400 -0.0100 + H 6.6200 7.8400 0.7700 + H 5.1500 7.5900 0.1200 + O 2.7600 4.8800 9.5200 + H 2.5000 5.0200 10.4800 + H 3.7000 4.5500 9.4900 + O 2.1500 3.3900 0.4800 + H 2.1800 3.9700 1.2900 + H 3.0600 3.3400 0.0800 + O 4.8900 10.8000 1.3400 + H 5.6600 10.4200 0.8300 + H 4.1900 11.1100 0.7000 + O 6.4500 1.3800 10.4300 + H 6.3000 1.2300 11.4000 + H 5.6200 1.7400 10.0100 + O 0.0500 7.8700 12.2100 + H -0.2000 7.8800 11.2500 + H 0.6400 8.6600 12.4000 + O 7.2700 10.0500 6.1000 + H 7.6500 9.5100 6.8500 + H 8.0200 10.3600 5.5200 + O 4.4200 6.2400 6.0100 + H 4.4400 5.5000 6.6900 + H 5.2700 6.2400 5.4900 + O 10.9300 1.8000 6.3100 + H 10.5400 2.0000 5.4100 + H 11.5800 2.5200 6.5600 + O 9.8600 13.5200 7.7100 + H 10.5700 14.1200 8.0800 + H 9.3300 13.1200 8.4600 + O 7.5300 3.0600 5.8200 + H 7.2200 3.0500 4.8700 + H 8.4000 3.5400 5.8700 + O 12.0800 11.5300 1.5200 + H 12.6000 10.8300 1.0200 + H 11.1100 11.3100 1.4900 + O 2.4200 8.2700 1.0000 + H 2.0300 7.4100 1.3400 + H 1.7400 9.0000 1.1100 + O 9.6000 13.4100 5.2900 + H 8.9900 13.8700 5.9400 + H 10.5100 13.3400 5.7000 + O 3.3900 0.4100 5.5200 + H 4.2200 -0.1400 5.5800 + H 2.9200 0.3900 6.4000 + O 2.0300 12.0200 6.9200 + H 1.4700 11.8600 6.1100 + H 1.5600 11.6600 7.7200 + O 0.4700 9.2300 14.2900 + H 0.5100 9.5500 15.2400 + H 0.2400 8.2600 14.2900 + O 5.9900 5.2600 -0.3300 + H 5.2600 5.5900 0.2700 + H 6.5100 4.5500 0.1500 + O 1.5600 3.0300 8.0300 + H 2.1200 3.2100 8.8400 + H 1.8600 3.6100 7.2800 + O 9.2600 -0.1500 10.7800 + H 9.0900 -0.4500 9.8400 + H 8.7400 0.6800 10.9600 + O 8.1900 0.9300 1.1500 + H 8.2500 0.9700 0.1500 + H 9.0900 0.7000 1.5200 + O 3.4900 1.0500 9.3500 + H 2.7500 1.2400 8.7100 + H 4.0500 0.3100 8.9900 + O 4.0000 10.2900 13.0600 + H 3.7800 10.2700 14.0300 + H 3.8800 11.2100 12.7100 + O 11.1300 6.9000 6.2100 + H 11.9000 7.5200 6.0600 + H 11.2000 6.1300 5.5800 + O 11.5100 0.7800 1.8100 + H 10.6200 0.6200 2.2500 + H 11.3900 0.7800 0.8200 + O 6.6900 13.2000 14.2700 + H 6.3600 14.1400 14.3800 + H 6.9100 13.0400 13.3100 + O 3.4100 12.7700 15.2900 + H 2.7900 12.2700 14.6900 + H 4.0300 13.3200 14.7400 + O 9.0700 4.1100 10.7300 + H 8.8600 3.5500 11.5300 + H 8.4800 3.8200 9.9700 + O 4.7900 8.6000 6.4000 + H 4.9700 8.5800 7.3800 + H 5.0600 9.4800 6.0200 + O 10.0500 11.5600 14.8100 + H 9.3100 11.7100 15.4800 + H 9.9300 12.1900 14.0500 + O 11.1000 1.5500 12.1400 + H 10.9400 1.6200 11.1500 + H 10.3500 2.0100 12.6200 + O 0.1700 10.8300 9.4100 + H 0.5900 11.7400 9.5000 + H 0.4400 10.4300 8.5400 + O 8.0600 12.0300 9.4900 + H 7.6200 12.9300 9.4600 + H 8.5600 11.9300 10.3500 + O 9.3500 10.2700 7.5000 + H 9.3700 11.1400 7.9900 + H 9.6300 9.5400 8.1200 + O 8.4300 1.6800 3.7200 + H 8.5900 1.9500 4.6700 + H 7.9700 0.8000 3.7000 + O 3.8700 12.7300 8.2000 + H 4.4700 12.7600 9.0000 + H 4.1500 11.9900 7.6100 + O 7.8700 7.0500 2.0300 + H 7.1700 6.6400 2.6100 + H 8.4100 7.7000 2.5600 + O 10.6100 5.4100 9.4300 + H 10.9400 6.0300 10.1500 + H 9.9500 5.9000 8.8600 + O 1.4100 9.5900 5.2900 + H 1.1400 10.3100 4.6600 + H 2.1200 9.0300 4.8600 + O 10.5400 12.1800 3.2600 + H 10.0900 11.6300 3.9600 + H 9.8400 12.5900 2.6700 + O 7.9600 7.1600 9.5100 + H 8.5200 6.9200 8.7200 + H 8.0200 6.4400 10.1900 + O 7.0800 9.1900 2.5500 + H 6.2400 8.8300 2.1500 + H 7.0500 10.1900 2.5400 + O 4.6600 2.0200 12.9200 + H 4.8600 1.0500 13.0600 + H 5.3000 2.4000 12.2600 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-ace/triclinic.inp b/tests/Fist/regtest-ace/triclinic.inp new file mode 100644 index 0000000000..8c09b67a8d --- /dev/null +++ b/tests/Fist/regtest-ace/triclinic.inp @@ -0,0 +1,38 @@ +&GLOBAL + PRINT_LEVEL LOW + PROJECT triclinic + RUN_TYPE ENERGY_FORCE +&END GLOBAL + +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &NONBONDED + &ACE + ATOMS O H + POT_FILE_NAME ./water_nore_PACE_1k.yaml + &END ACE + &END NONBONDED + &END FORCEFIELD + &POISSON + PERIODIC NONE + &EWALD + EWALD_TYPE NONE + &END EWALD + &END POISSON + &END MM + &SUBSYS + &CELL + A 5.0 0.0 0.0 + B 0.0 5.0 0.0 + C 2.5 2.5 2.5 + PERIODIC XYZ + &END CELL + &COORD + O 2.520000000 1.840000000 3.830000000 + H 2.990000000 1.380000000 4.630000000 + H 1.650000000 1.400000000 3.540000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/Fist/regtest-ace/water_nore_PACE_1k.yaml b/tests/Fist/regtest-ace/water_nore_PACE_1k.yaml new file mode 100644 index 0000000000..2115d4fa43 --- /dev/null +++ b/tests/Fist/regtest-ace/water_nore_PACE_1k.yaml @@ -0,0 +1,3081 @@ +metadata: + _loss: 0.0038807676477056793 + ace_evaluator_version: 2023.11.25 + intermediate_time: 2024-01-18 16:12:50.331982 + pacemaker_version: 0.2.7+151.g29ba519 + starttime: 2024-01-17 22:57:13.647739 + tensorpot_version: 0.2.0+29.gaca20e5.dirty + user: lysogy36 +global: + DeltaSplineBins: 0.001 +species: + - speciesblock: H + ndensityi: 2 + npoti: FinnisSinclairShiftedScaled + parameters: [1, 1, 1, 0.5] + rho_core_cut: 1 + drho_core_cut: 1 + nradmaxi: 6 + lmaxi: 3 + rcutij: 7 + dcutij: 0.01 + NameOfCutoffFunctionij: cos + r_in: 1.0753049097289442 + delta_in: 0.10000000000000001 + inner_cutoff_type: zbl + nradbaseij: 15 + radbase: SBessel + radparameters: [5.25] 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c: [0.0010967771454340029, 0.055818772331514527]} + - {type: H H H, nr: [2, 3], nl: [1, 1], c: [-0.020665418191168988, 0.052452535832099204]} + - {type: H H H, nr: [2, 3], nl: [2, 2], c: [0.13217477066205166, 0.025472014512799984]} + - {type: H H H, nr: [2, 3], nl: [3, 3], c: [0.016349610916311538, -0.037489873300866158]} + - {type: H H H, nr: [2, 4], nl: [0, 0], c: [-0.057251330638844404, 0.064435567812331729]} + - {type: H H H, nr: [2, 4], nl: [1, 1], c: [0.045253699671799312, -0.075446041164708155]} + - {type: H H H, nr: [2, 4], nl: [2, 2], c: [0.09161498148318066, -0.054661121512995473]} + - {type: H H H, nr: [2, 4], nl: [3, 3], c: [-0.018157158031966474, 0.067298402787027672]} + - {type: H H H, nr: [2, 5], nl: [0, 0], c: [0.040096605177586356, -0.13437080245797153]} + - {type: H H H, nr: [2, 5], nl: [1, 1], c: [-0.0058484690727856233, 0.02915912055993684]} + - {type: H H H, nr: [2, 5], nl: [2, 2], c: [-0.029145238992445987, 0.0089131812228069839]} + - {type: H H H, nr: [2, 5], nl: 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4], nl: [2, 2], c: [-0.01541494228955576, 0.033270589295308323]} + - {type: H H H, nr: [3, 4], nl: [3, 3], c: [-0.062521279276804148, 0.18869000816576298]} + - {type: H H H, nr: [3, 5], nl: [0, 0], c: [0.038408867343033892, -0.10205165555652319]} + - {type: H H H, nr: [3, 5], nl: [1, 1], c: [0.030426861769916241, -0.13422253052522568]} + - {type: H H H, nr: [3, 5], nl: [2, 2], c: [0.026400169352471432, -0.12016220001733786]} + - {type: H H H, nr: [3, 5], nl: [3, 3], c: [-0.003238533421319158, 0.012816016823033667]} + - {type: H H H, nr: [3, 6], nl: [0, 0], c: [-0.0079269741407919578, 0.050587483789947908]} + - {type: H H H, nr: [3, 6], nl: [1, 1], c: [-0.01903697596951915, 0.089759167791415795]} + - {type: H H H, nr: [3, 6], nl: [2, 2], c: [-0.0035570073239211933, 0.11537710554985682]} + - {type: H H H, nr: [3, 6], nl: [3, 3], c: [-0.0020688752673660503, 0.0066260382959021967]} + - {type: H H H, nr: [4, 4], nl: [0, 0], c: [0.063311047230127704, -0.19289122410011289]} + - {type: H H H, nr: [4, 4], nl: [1, 1], c: [0.031287570412105337, -0.16294271850349246]} + - {type: H H H, nr: [4, 4], nl: [2, 2], c: [0.0093051944599235725, 0.039403312186165308]} + - {type: H H H, nr: [4, 4], nl: [3, 3], c: [0.02646143113524008, -0.12323954008789505]} + - {type: H H H, nr: [4, 5], nl: [0, 0], c: [-0.0025541703670102752, 0.028657462053541759]} + - {type: H H H, nr: [4, 5], nl: [1, 1], c: [0.015327399865528149, -0.044920415860403975]} + - {type: H H H, nr: [4, 5], nl: [2, 2], c: [-0.00024380372910189237, -0.019440458742950705]} + - {type: H H H, nr: [4, 5], nl: [3, 3], c: [-0.010644703159431883, 0.035463558059362355]} + - {type: H H H, nr: [4, 6], nl: [0, 0], c: [-0.0072399663993883093, 0.031439022370681788]} + - {type: H H H, nr: [4, 6], nl: [1, 1], c: [-0.0024575837662669736, 0.0025964384969848642]} + - {type: H H H, nr: [4, 6], nl: [2, 2], c: [0.019223622548085552, -0.021278970677329832]} + - {type: H H H, nr: [4, 6], nl: [3, 3], c: [0.010147486934935441, -0.035610703477191953]} + 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c: [-0.032695299554674519, -0.051562044237399345]} + - {type: H H H H, nr: [1, 2, 2], nl: [2, 2, 2], lint: [2], c: [0.0084123992246705036, -0.09731947382548177]} + - {type: H H H H, nr: [1, 2, 2], nl: [2, 3, 3], lint: [3], c: [-0.022335731338176387, 0.10569143629246423]} + - {type: H H H H, nr: [1, 2, 2], nl: [3, 0, 3], lint: [3], c: [0.022254467821937646, -0.087493638583548639]} + - {type: H H H H, nr: [1, 2, 2], nl: [3, 1, 2], lint: [2], c: [0.044191154765044871, -0.32894563032916441]} + - {type: H H H H, nr: [1, 2, 2], nl: [3, 2, 3], lint: [3], c: [-0.043026769716794963, 0.099488026888253603]} + - {type: H H H H, nr: [1, 2, 3], nl: [0, 0, 0], lint: [0], c: [0.048411852769241245, 0.039484580753639427]} + - {type: H H H H, nr: [1, 2, 3], nl: [0, 1, 1], lint: [1], c: [-0.072023815861570195, 0.049253757450902255]} + - {type: H H H H, nr: [1, 2, 3], nl: [0, 2, 2], lint: [2], c: [0.21719250253531408, 0.040471231174687504]} + - {type: H H H H, nr: [1, 2, 3], nl: [0, 3, 3], lint: [3], c: 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c: [-0.010945073454016895, 0.023982187337128594]} + - {type: H H H H, nr: [1, 2, 4], nl: [3, 0, 3], lint: [3], c: [0.022329639134660569, -0.020054528898157346]} + - {type: H H H H, nr: [1, 2, 4], nl: [3, 1, 2], lint: [2], c: [0.012040605909872723, 0.14865133164211941]} + - {type: H H H H, nr: [1, 2, 4], nl: [3, 2, 1], lint: [1], c: [0.0092164168872800323, 0.010089666267585699]} + - {type: H H H H, nr: [1, 2, 4], nl: [3, 2, 3], lint: [3], c: [0.029314307954674084, -0.057757127627083654]} + - {type: H H H H, nr: [1, 2, 4], nl: [3, 3, 0], lint: [0], c: [-0.001541189716256938, -0.016736345774291804]} + - {type: H H H H, nr: [1, 2, 4], nl: [3, 3, 2], lint: [2], c: [-0.016876044626368398, 0.051426371222312826]} + - {type: H H H H, nr: [1, 3, 3], nl: [0, 0, 0], lint: [0], c: [-0.0035149452096296025, 0.095745500268035161]} + - {type: H H H H, nr: [1, 3, 3], nl: [0, 1, 1], lint: [1], c: [0.19195842940374883, 0.0034018138412093817]} + - {type: H H H H, nr: [1, 3, 3], nl: [0, 2, 2], lint: [2], c: 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c: [-0.021101960128625242, 0.022182949512683781]} + - {type: H H H H, nr: [1, 4, 4], nl: [0, 1, 1], lint: [1], c: [0.0060893255332477017, 0.039257098597977061]} + - {type: H H H H, nr: [1, 4, 4], nl: [0, 2, 2], lint: [2], c: [-0.031181893381308636, 0.019329740871053512]} + - {type: H H H H, nr: [1, 4, 4], nl: [0, 3, 3], lint: [3], c: [-0.00066166057515248315, 0.038704104474227431]} + - {type: H H H H, nr: [1, 4, 4], nl: [1, 0, 1], lint: [1], c: [0.035519112802490975, -0.19706148642507657]} + - {type: H H H H, nr: [1, 4, 4], nl: [1, 1, 2], lint: [2], c: [-0.012164495632742278, -0.0093692349916811926]} + - {type: H H H H, nr: [1, 4, 4], nl: [1, 2, 3], lint: [3], c: [-0.0036209053991708932, 0.010713591098120622]} + - {type: H H H H, nr: [1, 4, 4], nl: [2, 0, 2], lint: [2], c: [-0.017674531070009027, 0.097915600428630581]} + - {type: H H H H, nr: [1, 4, 4], nl: [2, 1, 1], lint: [1], c: [0.018869121410879337, -0.030553536542875733]} + - {type: H H H H, nr: [1, 4, 4], nl: [2, 1, 3], lint: 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lint: [3], c: [-0.0084861807485826658, 0.058776865671456582]} + - {type: H H H H, nr: [2, 2, 2], nl: [2, 2, 2], lint: [2], c: [-0.13200522731773368, 0.10757678656921252]} + - {type: H H H H, nr: [2, 2, 2], nl: [2, 3, 3], lint: [3], c: [-0.012055194092973251, 0.022225269454106529]} + - {type: H H H H, nr: [2, 2, 3], nl: [0, 0, 0], lint: [0], c: [-0.023565792824598905, 0.075556849040961854]} + - {type: H H H H, nr: [2, 2, 3], nl: [0, 1, 1], lint: [1], c: [-0.027849109742992852, 0.07410291408577406]} + - {type: H H H H, nr: [2, 2, 3], nl: [0, 2, 2], lint: [2], c: [0.30198807476523348, 0.0082344477142588905]} + - {type: H H H H, nr: [2, 2, 3], nl: [0, 3, 3], lint: [3], c: [0.0021665223196937009, -0.038995363552751384]} + - {type: H H H H, nr: [2, 2, 3], nl: [1, 1, 0], lint: [0], c: [-0.0085708938431250051, 0.11169504675595672]} + - {type: H H H H, nr: [2, 2, 3], nl: [1, 1, 2], lint: [2], c: [0.012874961644947908, -0.010200018627735724]} + - {type: H H H H, nr: [2, 2, 3], nl: [1, 2, 1], lint: [1], c: [-0.064003120445283612, 0.063266562551774652]} + - {type: H H H H, nr: [2, 2, 3], nl: [1, 2, 3], lint: [3], c: [-0.055544584603731274, 0.026131027569012845]} + - {type: H H H H, nr: [2, 2, 3], nl: [1, 3, 2], lint: [2], c: [-0.00060321548690406355, -0.071375381310900696]} + - {type: H H H H, nr: [2, 2, 3], nl: [2, 2, 0], lint: [0], c: [0.13487280351386824, 0.042103709382494948]} + - {type: H H H H, nr: [2, 2, 3], nl: [2, 2, 2], lint: [2], c: [-0.046852294209033481, 0.027414906845730742]} + - {type: H H H H, nr: [2, 2, 3], nl: [2, 3, 1], lint: [1], c: [0.045912521651682803, -0.20985715107963474]} + - {type: H H H H, nr: [2, 2, 3], nl: [2, 3, 3], lint: [3], c: [-0.046455640054370889, 0.14930245280906945]} + - {type: H H H H, nr: [2, 2, 3], nl: [3, 3, 0], lint: [0], c: [0.011071054538864407, -0.11313673619297009]} + - {type: H H H H, nr: [2, 2, 3], nl: [3, 3, 2], lint: [2], c: [-0.044440915422803318, 0.1759938553459085]} + - {type: H H H H, nr: [2, 2, 4], nl: [0, 0, 0], lint: 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c: [-0.022653305767268553, 0.27604550738621508]} + - {type: H H H H, nr: [2, 2, 4], nl: [2, 2, 2], lint: [2], c: [0.052691401890486086, -0.052658408773965326]} + - {type: H H H H, nr: [2, 2, 4], nl: [2, 3, 1], lint: [1], c: [-0.0024595417157304567, 0.0049726706606262839]} + - {type: H H H H, nr: [2, 2, 4], nl: [2, 3, 3], lint: [3], c: [0.038444588730491773, -0.13621779032757964]} + - {type: H H H H, nr: [2, 2, 4], nl: [3, 3, 0], lint: [0], c: [0.00055335198825224381, -0.011110914858446558]} + - {type: H H H H, nr: [2, 2, 4], nl: [3, 3, 2], lint: [2], c: [-0.013081152238212213, 0.043157425758975451]} + - {type: H H H H, nr: [2, 3, 3], nl: [0, 0, 0], lint: [0], c: [0.15946355806782153, 0.11378560581493741]} + - {type: H H H H, nr: [2, 3, 3], nl: [0, 1, 1], lint: [1], c: [0.042276117223971788, -0.015990205401009948]} + - {type: H H H H, nr: [2, 3, 3], nl: [0, 2, 2], lint: [2], c: [-0.071902214409952439, -0.014871400189136757]} + - {type: H H H H, nr: [2, 3, 3], nl: [0, 3, 3], lint: [3], c: [0.031300158505063021, -0.12343846277783871]} + - {type: H H H H, nr: [2, 3, 3], nl: [1, 0, 1], lint: [1], c: [-0.052273005651394901, -0.0035486848952276562]} + - {type: H H H H, nr: [2, 3, 3], nl: [1, 1, 2], lint: [2], c: [-0.054556998513060569, 0.0027878496982047408]} + - {type: H H H H, nr: [2, 3, 3], nl: [1, 2, 3], lint: [3], c: [-0.0045726373904190166, -0.074137570966885682]} + - {type: H H H H, nr: [2, 3, 3], nl: [2, 0, 2], lint: [2], c: [0.13520801099745722, 0.050402248056199708]} + - {type: H H H H, nr: [2, 3, 3], nl: [2, 1, 1], lint: [1], c: [-0.074830251584686563, -0.10209140204406381]} + - {type: H H H H, nr: [2, 3, 3], nl: [2, 1, 3], lint: [3], c: [-0.064587869230323544, 0.11171992265249593]} + - {type: H H H H, nr: [2, 3, 3], nl: [2, 2, 2], lint: [2], c: [-0.014007555935450947, -0.048412087823840572]} + - {type: H H H H, nr: [2, 3, 3], nl: [2, 3, 3], lint: [3], c: [-0.0061141526094104712, 0.029345435715283481]} + - {type: H H H H, nr: [2, 3, 3], nl: [3, 0, 3], lint: 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c: [0.071806452666244025, -0.053987169487134799]} + - {type: H H H H, nr: [2, 3, 4], nl: [1, 2, 1], lint: [1], c: [-0.017433758377533831, -0.083065477168457497]} + - {type: H H H H, nr: [2, 3, 4], nl: [1, 2, 3], lint: [3], c: [-0.045737546400021346, -0.0071085684892627813]} + - {type: H H H H, nr: [2, 3, 4], nl: [1, 3, 2], lint: [2], c: [-0.0065327471089269883, -0.013052724180578984]} + - {type: H H H H, nr: [2, 3, 4], nl: [2, 0, 2], lint: [2], c: [0.072452898905113097, -0.15076256171404256]} + - {type: H H H H, nr: [2, 3, 4], nl: [2, 1, 1], lint: [1], c: [-0.048837854089691581, -0.039643007471000906]} + - {type: H H H H, nr: [2, 3, 4], nl: [2, 1, 3], lint: [3], c: [-0.0019955688558860093, 0.0025537680194315307]} + - {type: H H H H, nr: [2, 3, 4], nl: [2, 2, 0], lint: [0], c: [0.01678511336381534, -0.120727552473894]} + - {type: H H H H, nr: [2, 3, 4], nl: [2, 2, 2], lint: [2], c: [-0.071063490086825609, 0.10737806750255081]} + - {type: H H H H, nr: [2, 3, 4], nl: [2, 3, 1], lint: [1], c: [0.029913591703495578, -0.073904046467231796]} + - {type: H H H H, nr: [2, 3, 4], nl: [3, 0, 3], lint: [3], c: [0.010652425192276766, -0.065148797423970464]} + - {type: H H H H, nr: [2, 3, 4], nl: [3, 1, 2], lint: [2], c: [-0.052711493677916249, 0.17035636728833281]} + - {type: H H H H, nr: [2, 3, 4], nl: [3, 2, 1], lint: [1], c: [0.048569856703895777, -0.1121822201517851]} + - {type: H H H H, nr: [2, 3, 4], nl: [3, 3, 0], lint: [0], c: [-0.021346771749714798, 0.071107814482285481]} + - {type: H H H H, nr: [2, 4, 4], nl: [0, 0, 0], lint: [0], c: [0.045831772169160477, -0.11660625757314579]} + - {type: H H H H, nr: [2, 4, 4], nl: [0, 1, 1], lint: [1], c: [0.021387770919800049, -0.12188068682433968]} + - {type: H H H H, nr: [2, 4, 4], nl: [0, 2, 2], lint: [2], c: [0.043968205902995876, -0.1691329265531421]} + - {type: H H H H, nr: [2, 4, 4], nl: [0, 3, 3], lint: [3], c: [-0.014143392573979998, 0.028554305264312869]} + - {type: H H H H, nr: [2, 4, 4], nl: [1, 0, 1], lint: [1], c: 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1, 2], nl: [0, 1, 1, 2], lint: [1, 1], c: [0.0041973543998513382, 0.017039715049871708]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [0, 1, 2, 1], lint: [1, 1], c: [0.033565079808103249, 0.0013470952014309721]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [0, 2, 2, 0], lint: [2, 2], c: [-0.063740612304175756, 0.00080630757696104483]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [0, 2, 2, 2], lint: [2, 2], c: [-0.1311769035541572, 0.07067741364842775]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [1, 1, 1, 1], lint: [0, 0], c: [-0.049722719734685811, -0.018695822821286866]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [1, 1, 2, 0], lint: [2, 2], c: [0.1255261175179124, -0.0026375237922719053]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [1, 1, 2, 2], lint: [0, 0], c: [0.065807688255508881, 0.020771569748781572]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [1, 1, 2, 2], lint: [2, 2], c: [-0.0059627281148522176, -0.0036244560961932524]} + - {type: H H H H H, nr: [1, 1, 1, 2], nl: [1, 2, 2, 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+ - {type: H H H H H, nr: [1, 1, 2, 2], nl: [0, 2, 0, 2], lint: [2, 2], c: [0.13865048767839044, -0.040969965659446689]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [0, 2, 1, 1], lint: [2, 2], c: [0.049517760741560238, 0.083538908866451128]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [0, 2, 2, 2], lint: [2, 2], c: [0.048322476129703813, -0.13944624126212615]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 1, 0, 0], lint: [0, 0], c: [0.014223552635368978, -0.047733593448890631]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 1, 0, 2], lint: [2, 2], c: [0.040157015231469716, 0.0071159911884613389]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 1, 1, 1], lint: [0, 0], c: [0.053107273378784521, -0.0042111519999042286]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 1, 1, 1], lint: [2, 2], c: [0.012204487033722409, -0.00099616710817177477]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 1, 2, 2], lint: [0, 0], c: [0.0036340672676451551, -0.013050811500314938]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 1, 2, 2], lint: [2, 2], c: [0.044959412319654793, -0.005609296840335256]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 2, 0, 1], lint: [1, 1], c: [-0.023372558372831816, -0.027871093527886706]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 2, 1, 2], lint: [1, 1], c: [-0.012580412526925242, -0.0078559606856461895]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 2, 1, 2], lint: [2, 2], c: [-0.022217876735592643, 0.0025491867061829933]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [1, 2, 1, 2], lint: [3, 3], c: [-0.012539529736848853, -0.011141469959313722]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [2, 2, 0, 0], lint: [0, 0], c: [0.19029618437831877, 0.074580070495959647]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [2, 2, 0, 2], lint: [2, 2], c: [0.027822377952847508, 0.090196359864260736]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: [2, 2, 1, 1], lint: [0, 0], c: [-0.049236177415468603, -0.0534853535386784]} + - {type: H H H H H, nr: [1, 1, 2, 2], nl: 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1], lint: [2, 2], c: [-0.039504939952599835, -0.0057799601468862434]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [1, 1, 2, 2], lint: [0, 0], c: [-0.0051889944854685236, -0.0064471728126612726]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [1, 1, 2, 2], lint: [2, 2], c: [0.00082835334619470028, 0.0088251077570856533]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [1, 2, 0, 1], lint: [1, 1], c: [0.06986148230463321, 0.032053928604633346]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [1, 2, 1, 2], lint: [1, 1], c: [-0.046088251281229169, -0.014767411311097548]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [1, 2, 1, 2], lint: [2, 2], c: [0.10073827075686281, 0.0093765971841374557]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [1, 2, 1, 2], lint: [3, 3], c: [0.016735970683100135, -0.015836762230535918]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [2, 2, 0, 0], lint: [0, 0], c: [-0.043057783095713099, 0.04867119290809209]} + - {type: H H H H H, nr: [1, 1, 3, 3], nl: [2, 2, 0, 2], lint: [2, 2], c: 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0.051796285791378301]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [1, 0, 1, 2], lint: [1, 1], c: [-0.10228352491325242, 0.0061584740847231405]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [1, 1, 1, 1], lint: [0, 0], c: [0.039549822071596491, 0.047872580828708676]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [1, 1, 2, 2], lint: [0, 0], c: [-0.13035074804644409, -0.023815468291195106]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [1, 1, 2, 2], lint: [2, 2], c: [-0.066838323020308663, -0.00075685818296520257]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [2, 0, 0, 2], lint: [2, 2], c: [0.063820286749831867, -0.016218730964137451]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [2, 0, 1, 1], lint: [2, 2], c: [0.05789328668835371, 0.095850277738069686]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [2, 0, 2, 2], lint: [2, 2], c: [-0.02120173636151259, -0.13987504039702425]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [2, 1, 1, 2], lint: [1, 1], c: [0.026635139626457614, 0.054705089720433482]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [2, 1, 1, 2], lint: [2, 2], c: [0.02166529668220659, 0.016216508347606979]} + - {type: H H H H H, nr: [1, 2, 2, 2], nl: [2, 2, 2, 2], lint: [0, 0], c: [-0.11729391548994945, -0.11296395642809873]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: [0, 0, 0, 0], lint: [0, 0], c: [0.072443080074078001, 0.0210280990448635]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: [0, 0, 1, 1], lint: [0, 0], c: [-0.1586745807413853, 0.12298552787130267]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: [0, 0, 2, 2], lint: [0, 0], c: [0.092403422104260363, -0.07084872305579383]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: [0, 1, 1, 0], lint: [1, 1], c: [0.12946337095011598, 0.2181034057793759]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: [0, 1, 1, 2], lint: [1, 1], c: [0.089157654331577185, 0.021780284364296458]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: [0, 1, 2, 1], lint: [1, 1], c: [-0.31553868231702631, 0.05865612191443955]} + - {type: H H H H H, nr: [1, 2, 2, 3], nl: 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0.01990427038925657]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 0, 0, 0], lint: [0, 0], c: [-0.19310026618395382, 0.017510976667916681]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 0, 1, 1], lint: [0, 0], c: [-0.022655083192231539, 0.20732050572324395]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 0, 2, 2], lint: [0, 0], c: [-0.064156613986426622, 0.022276921870576269]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 1, 0, 1], lint: [1, 1], c: [-0.076665130714074103, 0.067627881761277778]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 1, 1, 2], lint: [1, 1], c: [0.065173538846331036, 0.043954636477952412]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 2, 0, 2], lint: [2, 2], c: [-0.27210413718910148, -0.084663837262266284]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 2, 1, 1], lint: [2, 2], c: [0.080967758476592711, -0.061570006310325484]} + - {type: H H H H H, nr: [1, 2, 3, 3], nl: [0, 2, 2, 2], lint: [2, 2], c: [-0.011280339912345564, -0.10473486681363146]} + - 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nl: [0], c: [-0.02877202586535622, 0.0012601414919630447]} + - {type: H O, nr: [11], nl: [0], c: [0.037644692536647512, 0.065566850289711237]} + - {type: H O, nr: [12], nl: [0], c: [-0.018718840490537979, -0.079737357843640444]} + - {type: H O, nr: [13], nl: [0], c: [0.012679164631111316, 0.046607451009612867]} + - {type: H H O, nr: [1, 1], nl: [0, 0], c: [-0.24031369187085358, 0.20021319266413687]} + - {type: H H O, nr: [1, 1], nl: [1, 1], c: [0.025418208311362486, 0.26172952316982812]} + - {type: H H O, nr: [1, 1], nl: [2, 2], c: [0.49945762219736201, -0.10374878629961584]} + - {type: H H O, nr: [1, 1], nl: [3, 3], c: [0.048990649609652222, -0.21417539007712599]} + - {type: H H O, nr: [1, 2], nl: [0, 0], c: [0.31234671037283629, -0.041439472829884701]} + - {type: H H O, nr: [1, 2], nl: [1, 1], c: [0.28269208706210741, 0.045910751156506883]} + - {type: H H O, nr: [1, 2], nl: [2, 2], c: [-0.28836494442103539, -0.23985986201517001]} + - {type: H H O, nr: [1, 2], nl: [3, 3], c: 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3], nl: [0, 0], c: [0.01379431036105209, 0.04268143502736594]} + - {type: O H O, nr: [2, 3], nl: [1, 1], c: [-0.52431678505652868, -0.17339549315342076]} + - {type: O H O, nr: [2, 3], nl: [2, 2], c: [-0.021045401312170895, 0.079573637646323345]} + - {type: O H O, nr: [2, 3], nl: [3, 3], c: [-0.13132566931669698, -0.48262959071621964]} + - {type: O H O, nr: [2, 4], nl: [0, 0], c: [0.049933128461718025, 0.046503332690320413]} + - {type: O H O, nr: [2, 4], nl: [1, 1], c: [-0.061814003370960845, 0.078495996032651533]} + - {type: O H O, nr: [2, 4], nl: [2, 2], c: [0.022342067877244808, 0.059515605827148807]} + - {type: O H O, nr: [2, 4], nl: [3, 3], c: [0.06826302210095625, 0.30091799303992034]} + - {type: O H O, nr: [2, 5], nl: [0, 0], c: [-0.026028684154367494, 0.0088718373294713899]} + - {type: O H O, nr: [2, 5], nl: [1, 1], c: [0.035631008064629682, 0.19653227733542764]} + - {type: O H O, nr: [2, 5], nl: [2, 2], c: [0.011296614366808308, -0.32121316267245109]} + - {type: O H O, nr: [2, 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3], nl: [0, 0], c: [0.30975303398286053, -0.012589417834767108]} + - {type: O H O, nr: [3, 3], nl: [1, 1], c: [0.20105479354742756, 0.0011589932402153243]} + - {type: O H O, nr: [3, 3], nl: [2, 2], c: [0.0023882486810076096, -0.0098893860375669565]} + - {type: O H O, nr: [3, 3], nl: [3, 3], c: [-0.0078520022130918292, 0.013447949049004721]} + - {type: O H O, nr: [3, 4], nl: [0, 0], c: [-0.46653818214611131, -0.24185344243559551]} + - {type: O H O, nr: [3, 4], nl: [1, 1], c: [0.014016361283269999, -0.033308717900028151]} + - {type: O H O, nr: [3, 4], nl: [2, 2], c: [-0.0057188860444022166, 0.019573523073094297]} + - {type: O H O, nr: [3, 5], nl: [0, 0], c: [-0.02641890955982195, -0.044666481368890773]} + - {type: O H O, nr: [3, 5], nl: [1, 1], c: [-0.0096536343443978934, 0.028505761107392589]} + - {type: O H O, nr: [3, 5], nl: [2, 2], c: [-0.0096732974761565022, 0.11598161856143814]} + - {type: O H O, nr: [3, 6], nl: [0, 0], c: [0.077998148902862566, 0.081682539143920471]} + - {type: O 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[-0.071940494433510513, 0.4902713284685376]} + - {type: O H H H O O, nr: [1, 1, 2, 1, 1], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [0.053215908577888625, -0.096340870131708917]} + - {type: O H H H O O, nr: [1, 1, 2, 1, 1], nl: [0, 0, 1, 0, 1], lint: [0, 1, 1], c: [0.2232587795401535, 0.13434455437090487]} + - {type: O H H H O O, nr: [1, 1, 2, 1, 1], nl: [0, 1, 0, 0, 1], lint: [1, 0, 1], c: [-0.066793671323451376, 0.00081616343636536914]} + - {type: O H H H O O, nr: [1, 1, 2, 1, 1], nl: [0, 1, 1, 0, 0], lint: [1, 1, 0], c: [0.019577055759057247, 0.1125586519022051]} + - {type: O H H H O O, nr: [1, 1, 2, 1, 1], nl: [1, 1, 0, 0, 0], lint: [0, 0, 0], c: [-0.14952756555369442, -0.33845349830333749]} + - {type: O H H H O O, nr: [1, 1, 2, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.025245251338078624, -0.045897297573861545]} + - {type: O H H H O O, nr: [1, 1, 2, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.078905161300734189, -0.15211641743820351]} + - {type: O H H H O O, nr: [1, 2, 2, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.068714573344747759, 0.065006248589519589]} + - {type: O H H H O O, nr: [1, 2, 2, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.10650056390576558, 0.10303168665831275]} + - {type: O H H H O O, nr: [2, 2, 2, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.073014116815265692, -0.039621963377976965]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.26988899168788588, -0.22816832807913731]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 1], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [0.21615940160274091, -0.007291784942626188]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 1], nl: [0, 1, 0, 0, 1], lint: [1, 0, 1], c: [-0.0054205507402500267, -0.047009624438261177]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 1], nl: [1, 1, 0, 0, 0], lint: [0, 0, 0], c: [-0.027489727484808581, -0.22350593171254252]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.07753137386223985, -0.17810883883010875]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 2], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [-0.15911960470723785, -0.016264079955952845]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 2], nl: [0, 0, 1, 1, 0], lint: [0, 0, 0], c: [-0.17633513359575323, -0.12004460876303073]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 2], nl: [0, 1, 0, 0, 1], lint: [1, 0, 1], c: [0.060450055492776752, -0.17491483415429598]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 2], nl: [0, 1, 0, 1, 0], lint: [1, 1, 0], c: [0.097875157922825876, 0.04922398685262841]} + - {type: O H H O O O, nr: [1, 1, 1, 1, 2], nl: [1, 1, 0, 0, 0], lint: [0, 0, 0], c: [-0.061339441651494991, -0.033508571240602691]} + - {type: O H H O O O, nr: [1, 1, 1, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.092488128845216455, -0.01752323986620272]} + - {type: O H H O O O, nr: [1, 1, 2, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.0016525822832576496, 0.04075971970387067]} + - {type: O H H O O O, nr: [1, 2, 1, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.10401087867125117, 0.38325569488789218]} + - {type: O H H O O O, nr: [1, 2, 1, 1, 1], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [0.13955070632673577, -0.015596608202937175]} + - {type: O H H O O O, nr: [1, 2, 1, 1, 1], nl: [0, 1, 0, 0, 1], lint: [1, 0, 1], c: [-0.0097173609051365295, 0.18728913634853844]} + - {type: O H H O O O, nr: [1, 2, 1, 1, 1], nl: [1, 0, 0, 0, 1], lint: [1, 0, 1], c: [-0.060342339929067464, -0.015084591813851439]} + - {type: O H H O O O, nr: [1, 2, 1, 1, 1], nl: [1, 1, 0, 0, 0], lint: [0, 0, 0], c: [-0.0062993904149033358, 0.010493857065754512]} + - {type: O H H O O O, nr: [1, 2, 1, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.034094623805236313, 0.01262996600544752]} + - {type: O H H O O O, nr: [1, 2, 1, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.12516705958047347, -0.090471186416250654]} + - {type: O H H O O O, nr: [2, 2, 1, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.061081590511202856, -0.037267943535388592]} + - {type: O H H O O O, nr: [2, 2, 1, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.13628164391415834, -0.040097865785255149]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.034240956840892296, -0.16203799203846556]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 1], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [0.13500857234629698, 0.013812436266015957]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 1], nl: [1, 0, 0, 0, 1], lint: [1, 0, 1], c: [-0.17388462551447134, -0.034935594439547565]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.037053230524507555, -0.15351168467873022]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 2], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [-0.080649906641835592, -0.0040546541129548525]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 2], nl: [0, 0, 1, 1, 0], lint: [0, 0, 0], c: [0.016742405998325372, -0.036943216518386973]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 2], nl: [1, 0, 0, 0, 1], lint: [1, 0, 1], c: [-0.10874041229370481, -0.19953177960169419]} + - {type: O H O O O O, nr: [1, 1, 1, 1, 2], nl: [1, 0, 0, 1, 0], lint: [1, 1, 0], c: [0.11956871413354672, 0.025739504141780101]} + - {type: O H O O O O, nr: [1, 1, 1, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.012463326320052882, -0.06710322443658101]} + - {type: O H O O O O, nr: [1, 1, 2, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.0080134637451482072, -0.043097519589962746]} + - {type: O H O O O O, nr: [2, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.038406144915031193, 0.25120859822468666]} + - {type: O H O O O O, nr: [2, 1, 1, 1, 1], nl: [0, 0, 0, 1, 1], lint: [0, 1, 1], c: [0.10968474020648317, 0.0086508228625047558]} + - {type: O H O O O O, nr: [2, 1, 1, 1, 1], nl: [1, 0, 0, 0, 1], lint: [1, 0, 1], c: [-0.29132626187263877, 0.17753861873110924]} + - {type: O H O O O O, nr: [2, 1, 1, 1, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [0.032503688965047878, 0.007706305428832735]} + - {type: O H O O O O, nr: [2, 1, 1, 2, 2], nl: [0, 0, 0, 0, 0], lint: [0, 0, 0], c: [-0.024810820580152847, -0.088321909743995425]} + - {type: O H H H H H H, nr: [1, 1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0, 0], lint: [0, 0, 0, 0], c: [-0.085432082841336326, -0.0082075614764406824]} + - {type: O H H H H H O, nr: [1, 1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0, 0], lint: [0, 0, 0, 0], c: [0.18468218388677465, 0.042887291586253838]} + - {type: O H H H H O O, nr: [1, 1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0, 0], lint: [0, 0, 0, 0], c: [-0.079161135543052819, -0.028239656878482695]} + - {type: O H H H O O O, nr: [1, 1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0, 0], lint: [0, 0, 0, 0], c: [-0.029282716715985826, 0.027175564398941813]} + - {type: O H H O O O O, nr: [1, 1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0, 0], lint: [0, 0, 0, 0], c: [-0.0042123067807502568, 0.099267563813204077]} + - {type: O H O O O O O, nr: [1, 1, 1, 1, 1, 1], nl: [0, 0, 0, 0, 0, 0], lint: [0, 0, 0, 0], c: [-0.020164563548060024, 0.12973197326778732]} diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index f82b2b2b38..1d9919f830 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -3,6 +3,7 @@ # Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks # in case a new directory is added just add it at the top of the list.. # the order will be regularly checked and modified... +Fist/regtest-ace ace QS/regtest-double-hybrid-stress-laplace libint libxc QS/regtest-rpa-sigma libint greenx TMC/regtest_ana_on_the_fly parallel mpiranks>2 diff --git a/tools/precommit/precommit.py b/tools/precommit/precommit.py index 1138ffc7d7..080a6da472 100755 --- a/tools/precommit/precommit.py +++ b/tools/precommit/precommit.py @@ -208,6 +208,9 @@ def process_file(fn: str, allow_modifications: bool) -> None: if fn.endswith("/torch_c_api.cpp"): # Begrudgingly tolerated because PyTorch has no C API. run_remote_tool("clangformat", fn) + elif fn.endswith("/ace_c_api.cpp"): + # same as PyTorch + run_remote_tool("clangformat", fn) else: raise Exception(f"C++ is not supported.") diff --git a/tools/toolchain/README.md b/tools/toolchain/README.md index 8ba0ba35e6..dda4dbd09b 100644 --- a/tools/toolchain/README.md +++ b/tools/toolchain/README.md @@ -96,6 +96,7 @@ proprietary software packages, like e.g. MKL, these have to be installed separat | Package | License | GPL Compatible | | --------- | ---------------------------------------------------------------------------------- | -------------------------------------------------------------------------------- | +| ace | [GPL](https://github.com/ICAMS/lammps-user-pace/blob/main/LICENSE) | Yes | | cmake | [BSD 3-Clause](https://gitlab.kitware.com/cmake/cmake/raw/master/Copyright.txt) | Yes | | cosma | [BSD 3-Clause](https://github.com/eth-cscs/COSMA/blob/master/LICENCE) | Yes | | deepmd | [LGPL](https://github.com/deepmodeling/deepmd-kit/blob/master/LICENSE) | Yes | diff --git a/tools/toolchain/install_cp2k_toolchain.sh b/tools/toolchain/install_cp2k_toolchain.sh index e08c522e1d..0eebdc1d63 100755 --- a/tools/toolchain/install_cp2k_toolchain.sh +++ b/tools/toolchain/install_cp2k_toolchain.sh @@ -242,6 +242,8 @@ The --with-PKG options follow the rules: Default = no --with-gmp Enable GMP library, optional dependency of GreenX Default = no + --with-ace Enable interface to ML-pace + Default = no FURTHER INSTRUCTIONS @@ -279,7 +281,7 @@ mpi_list="mpich openmpi intelmpi" math_list="mkl acml openblas" lib_list="fftw libint libxc libgrpp libxsmm cosma scalapack elpa dbcsr cusolvermp plumed spfft spla gsl spglib hdf5 libvdwxc sirius - libvori libtorch deepmd dftd4 pugixml libsmeagol trexio greenx gmp" + libvori libtorch deepmd ace dftd4 pugixml libsmeagol trexio greenx gmp" package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}" # ------------------------------------------------------------------------ @@ -638,6 +640,9 @@ while [ $# -ge 1 ]; do --with-deepmd*) with_deepmd=$(read_with $1) ;; + --with-ace*) + with_ace=$(read_with $1) + ;; --with-plumed*) with_plumed=$(read_with "${1}") ;; diff --git a/tools/toolchain/scripts/stage6/install_ace.sh b/tools/toolchain/scripts/stage6/install_ace.sh new file mode 100755 index 0000000000..bffc495e89 --- /dev/null +++ b/tools/toolchain/scripts/stage6/install_ace.sh @@ -0,0 +1,129 @@ +#!/bin/bash -e + +# TODO: Review and if possible fix shellcheck errors. +# shellcheck disable=all + +[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 +SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" + +ace_ver="v.2023.11.25.fix2" +ace_dir="lammps-user-pace-${ace_ver}" +ace_pkg="${ace_dir}.tar.gz" +ace_sha256="e0885351a8a730f5576dace2374fa470523a4526383c6a64af571e1344a40686" + +# shellcheck source=/dev/null +source "${SCRIPT_DIR}"/common_vars.sh +source "${SCRIPT_DIR}"/tool_kit.sh +source "${SCRIPT_DIR}"/signal_trap.sh +source "${INSTALLDIR}"/toolchain.conf +source "${INSTALLDIR}"/toolchain.env + +[ -f "${BUILDDIR}/setup_ace" ] && rm "${BUILDDIR}/setup_ace" + +ACE_LDFLAGS='' +ACE_LIBS='' + +! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}" +cd "${BUILDDIR}" + +case "$with_ace" in + __INSTALL__) + echo "==================== Installing Ace =======================" + pkg_install_dir="${INSTALLDIR}/${ace_dir}" + install_lock_file="${pkg_install_dir}/install_successful" + ace_root="${pkg_install_dir}" + if verify_checksums "${install_lock_file}"; then + echo "${ace_dir} aka Ace is already installed, skipping it." + else + if [ -f ${ace_pkg} ]; then + echo "${ace_pkg} is found" + else + download_pkg_from_urlpath "${ace_sha256}" "${ace_ver}.tar.gz" "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags" "${ace_pkg}" + fi + [ -d ${ace_dir} ] && rm -rf ${ace_dir} + echo "Installing from scratch into ${pkg_install_dir}" + tar -xzf ${ace_pkg} + cd ${ace_dir} + + mkdir build + cd build + cmake \ + -DCMAKE_CXX_STANDARD=11 \ + .. > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log + make -j > make.log 2>&1 || tail -n ${LOG_LINES} make.log + # no make install. + [ -d ${pkg_install_dir} ] && rm -rf ${pkg_install_dir} + mkdir -p ${pkg_install_dir}/lib + cp -a libpace.a libcnpy.a build-yaml-cpp/libyaml-cpp-pace.a \ + ${pkg_install_dir}/lib + cp -ar ../yaml-cpp/include ${pkg_install_dir} + mkdir ${pkg_install_dir}/include/ace + cp -a ../ML-PACE/ace/*.h ${pkg_install_dir}/include/ace + mkdir ${pkg_install_dir}/include/ace-evaluator + cp -a ../ML-PACE/ace-evaluator/*.h ${pkg_install_dir}/include/ace-evaluator + # + write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage6/$(basename ${SCRIPT_NAME})" + fi + ACE_CFLAGS="-I'${pkg_install_dir}/include'" + #smuggle include dirs to CXXFLAGS via DFLAGS.... + ACE_DFLAGS="-D__ACE ${ACE_CFLAGS}" + ACE_LDFLAGS="-L'${pkg_install_dir}/lib'" + ;; + # not supported + # __SYSTEM__) + # echo "==================== Finding Ace from system paths ====================" + # check_lib -lace "ACE" + # add_lib_from_paths ACE_LDFLAGS "libpace*" $LIB_PATHS + # add_include_from_paths ACE_CFLAGS "ace" $INCLUDE_PATHS + # ACE_DFLAGS="-D__ACE" + # ;; + __DONTUSE__) ;; + *) + echo "==================== Linking ACE to user paths ====================" + pkg_install_dir="$with_ace" + check_dir "${pkg_install_dir}/include/ace" + check_dir "${pkg_install_dir}/include/ace-evaluator" + check_dir "${pkg_install_dir}/include/yaml-cpp" + check_dir "${pkg_install_dir}/lib" + ACE_CFLAGS="-I'${pkg_install_dir}/include'" + #smuggle include dirs to CXXFLAGS via DFLAGS.... + ACE_DFLAGS="-D__ACE ${ACE_CFLAGS}" + ACE_LDFLAGS="-L'${pkg_install_dir}/lib'" + ;; +esac + +if [ "$with_ace" != "__DONTUSE__" ]; then + ACE_LIBS='-Wl,--start-group -lpace -lyaml-cpp-pace -lcnpy -Wl,--end-group -lstdc++' + cat << EOF > "${BUILDDIR}/setup_ace" +export ACE_VER="${ace_ver}" +EOF + if [ "$with_ace" != "__SYSTEM__" ]; then + cat << EOF >> "${BUILDDIR}/setup_ace" +prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib" +prepend_path LD_RUN_PATH "$pkg_install_dir/lib" +prepend_path LIBRARY_PATH "$pkg_install_dir/lib" +prepend_path CMAKE_PREFIX_PATH "$pkg_install_dir" +EOF + cat "${BUILDDIR}/setup_ace" >> $SETUPFILE + fi + + cat << EOF >> "${BUILDDIR}/setup_ace" +export ACE_DFLAGS="${ACE_DFLAGS}" +export ACE_CFLAGS="${ACE_CFLAGS}" +export ACE_LDFLAGS="${ACE_LDFLAGS}" +export ACE_LIBS="${ACE_LIBS}" +export CP_DFLAGS="\${CP_DFLAGS} ${ACE_DFLAGS}" +export CP_CFLAGS="\${CP_CFLAGS} ${ACE_CFLAGS}" +export CP_LDFLAGS="\${CP_LDFLAGS} ${ACE_LDFLAGS}" +export CP_LIBS="\${CP_LIBS} ${ACE_LIBS}" +EOF +# cat << EOF >> "${INSTALLDIR}/lsan.supp" +## leaks related to ACE +#EOF +fi + +load "${BUILDDIR}/setup_ace" +write_toolchain_env "${INSTALLDIR}" + +cd "${ROOTDIR}" +report_timing "ace" diff --git a/tools/toolchain/scripts/stage6/install_stage6.sh b/tools/toolchain/scripts/stage6/install_stage6.sh index f2a83c4c6d..75939f455d 100755 --- a/tools/toolchain/scripts/stage6/install_stage6.sh +++ b/tools/toolchain/scripts/stage6/install_stage6.sh @@ -7,5 +7,6 @@ ./scripts/stage6/install_plumed.sh ./scripts/stage6/install_libtorch.sh ./scripts/stage6/install_deepmd.sh +./scripts/stage6/install_ace.sh #EOF