From 6683976ce041a07824b7c7b1eb660057543921a1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 17 Apr 2024 04:45:16 -0400 Subject: [PATCH 01/41] use explicit imports instead of wildcards --- python/lammps/core.py | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 3498041454..626ece0770 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -18,12 +18,21 @@ from __future__ import print_function import os import sys -from ctypes import * # lgtm [py/polluting-import] -from os.path import dirname,abspath,join +from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \ + create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi +from os.path import dirname, abspath, join from inspect import getsourcefile -from .constants import * # lgtm [py/polluting-import] -from .data import * # lgtm [py/polluting-import] +from .constants import LAMMPS_AUTODETECT, LAMMPS_STRING, \ + LAMMPS_INT, LAMMPS_INT_2D, LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, \ + LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_STYLE_LOCAL, \ + LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, \ + LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS, \ + LMP_ERROR_WARNING, LMP_ERROR_ONE, LMP_ERROR_ALL, LMP_ERROR_WORLD, LMP_ERROR_UNIVERSE, \ + LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING, \ + get_ctypes_int + +from .data import NeighList # ------------------------------------------------------------------------- From ebd77afd58e387a458c9977be77e97e1fe7737ca Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 18 Apr 2024 00:09:07 -0400 Subject: [PATCH 02/41] initialize in the constructor for the class that defines variable --- src/ML-IAP/mliap_descriptor.cpp | 1 + src/ML-IAP/mliap_descriptor_ace.cpp | 1 - 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ML-IAP/mliap_descriptor.cpp b/src/ML-IAP/mliap_descriptor.cpp index 34f81c3902..b8acd6329e 100644 --- a/src/ML-IAP/mliap_descriptor.cpp +++ b/src/ML-IAP/mliap_descriptor.cpp @@ -28,6 +28,7 @@ MLIAPDescriptor::MLIAPDescriptor(LAMMPS *lmp) : cutghost(nullptr), radelem(nullptr), wjelem(nullptr) { cutmax = 0.0; + allocated_elements = 0; } /* ---------------------------------------------------------------------- */ diff --git a/src/ML-IAP/mliap_descriptor_ace.cpp b/src/ML-IAP/mliap_descriptor_ace.cpp index aa30ac3f81..d815fb744c 100644 --- a/src/ML-IAP/mliap_descriptor_ace.cpp +++ b/src/ML-IAP/mliap_descriptor_ace.cpp @@ -57,7 +57,6 @@ MLIAPDescriptorACE::MLIAPDescriptorACE(LAMMPS *_lmp, char *yacefilename) : { acemlimpl = new ACE_ML_impl; - allocated_elements = 0; //read in file with CG coefficients or c_tilde coefficients ctilde_file = yacefilename; delete acemlimpl->basis_set; From d16d3ee02b7726c634084d453eab97e5b76187bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 18 Apr 2024 00:19:42 -0400 Subject: [PATCH 03/41] replace wildcard imports with explicit ones --- python/lammps/numpy_wrapper.py | 8 ++++++-- python/lammps/pylammps.py | 2 +- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index 91042c43c8..4e33913a69 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -19,11 +19,15 @@ import warnings from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast +from .constants import LAMMPS_AUTODETECT, LAMMPS_INT, LAMMPS_INT_2D, \ + LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, \ + LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_STYLE_LOCAL, \ + LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, \ + LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS, \ + LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING -from .constants import * # lgtm [py/polluting-import] from .data import NeighList - class numpy_wrapper: """lammps API NumPy Wrapper diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 7dd3823bbf..4b740f35ff 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -28,7 +28,7 @@ import tempfile from collections import namedtuple from .core import lammps -from .constants import * # lgtm [py/polluting-import] +from .constants import LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING # ------------------------------------------------------------------------- From 38874c5aaaf52fccaa8760929416d12bcacbd954 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 18 Apr 2024 00:27:38 -0400 Subject: [PATCH 04/41] make more consistent --- python/lammps/core.py | 6 ++---- python/lammps/pylammps.py | 4 ++-- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 626ece0770..ae488dc241 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -23,16 +23,15 @@ from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast from os.path import dirname, abspath, join from inspect import getsourcefile -from .constants import LAMMPS_AUTODETECT, LAMMPS_STRING, \ +from lammps.constants import LAMMPS_AUTODETECT, LAMMPS_STRING, \ LAMMPS_INT, LAMMPS_INT_2D, LAMMPS_DOUBLE, LAMMPS_DOUBLE_2D, LAMMPS_INT64, LAMMPS_INT64_2D, \ LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_STYLE_LOCAL, \ LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, \ LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS, \ - LMP_ERROR_WARNING, LMP_ERROR_ONE, LMP_ERROR_ALL, LMP_ERROR_WORLD, LMP_ERROR_UNIVERSE, \ LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING, \ get_ctypes_int -from .data import NeighList +from lammps.data import NeighList # ------------------------------------------------------------------------- @@ -2081,7 +2080,6 @@ class lammps(object): :param caller: reference to some object passed to the callback function :type: object, optional """ - import numpy as np def callback_wrapper(caller, ntimestep, nlocal, tag_ptr, x_ptr, fext_ptr): tag = self.numpy.iarray(self.c_tagint, tag_ptr, nlocal, 1) diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py index 4b740f35ff..b5eabd6436 100644 --- a/python/lammps/pylammps.py +++ b/python/lammps/pylammps.py @@ -27,8 +27,8 @@ import sys import tempfile from collections import namedtuple -from .core import lammps -from .constants import LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING +from lammps.core import lammps +from lammps.constants import LMP_VAR_EQUAL, LMP_VAR_ATOM, LMP_VAR_VECTOR, LMP_VAR_STRING # ------------------------------------------------------------------------- From bae822fea776335181d2e61eb0d0871f04c3c278 Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Fri, 19 Jul 2024 15:23:49 +0000 Subject: [PATCH 05/41] update Makefiles --- lib/gpu/Makefile.aurora | 31 ++++++ src/MAKE/MACHINES/Makefile.aurora | 121 +++++++++++++++++++++++ src/MAKE/MACHINES/Makefile.aurora_kokkos | 2 + 3 files changed, 154 insertions(+) create mode 100644 lib/gpu/Makefile.aurora create mode 100644 src/MAKE/MACHINES/Makefile.aurora diff --git a/lib/gpu/Makefile.aurora b/lib/gpu/Makefile.aurora new file mode 100644 index 0000000000..c343e061ee --- /dev/null +++ b/lib/gpu/Makefile.aurora @@ -0,0 +1,31 @@ +# /* ---------------------------------------------------------------------- +# Generic Linux Makefile for OpenCL +# ------------------------------------------------------------------------- */ + +# which file will be copied to Makefile.lammps + +EXTRAMAKE = Makefile.lammps.opencl + +# OCL_TUNE = -DFERMI_OCL # -- Uncomment for NVIDIA Fermi +# OCL_TUNE = -DKEPLER_OCL # -- Uncomment for NVIDIA Kepler +# OCL_TUNE = -DCYPRESS_OCL # -- Uncomment for AMD Cypress +OCL_TUNE = -DGENERIC_OCL # -- Uncomment for generic device + +# this setting should match LAMMPS Makefile +# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL + +LMP_INC = -DLAMMPS_SMALLBIG + +OCL_INC = -I/opt/intel/oneapi/compiler/latest/linux/include/sycl/ # Path to CL directory +OCL_CPP = mpicxx -cxx=icpx -DCUDA_PROXY $(DEFAULT_DEVICE) -xHost -O2 -ffp-model=fast -qoverride-limits -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) -DGERYON_NO_PROF +OCL_LINK = -L/opt/intel/oneapi/compiler/latest/linux/lib/ -lOpenCL +OCL_PREC = -D_SINGLE_DOUBLE + +BIN_DIR = ./ +OBJ_DIR = ./ +LIB_DIR = ./ +AR = ar +BSH = /bin/sh + +include Opencl.makefile + diff --git a/src/MAKE/MACHINES/Makefile.aurora b/src/MAKE/MACHINES/Makefile.aurora new file mode 100644 index 0000000000..1b16025f7c --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.aurora @@ -0,0 +1,121 @@ +# aurora_kokkos = KOKKOS/SYCL, Intel Data Center Max (Ponte Vecchio) GPU, Intel Sapphire Rapids CPU, mpicxx compiler + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = mpicxx +OPTFLAGS = -DSHAKEATOMIC -DCOMMPARA -xSAPPHIRERAPIDS -O2 -ffp-model=fast -qoverride-limits -qopt-zmm-usage=high +CCFLAGS = -qopenmp -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) +CCFLAGS += -I$(MKLROOT)/include +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = mpicxx +LINKFLAGS = -qopenmp $(OPTFLAGS) +LIB = -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 3.5 of the manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 3.4 of the manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 3.5.2 of manual +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_MKL -DFFT_SINGLE +FFT_PATH = +FFT_LIB = + +# JPEG and/or PNG library +# see discussion in Section 3.5.4 of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@ + $(SIZE) $@ + +# Library targets + +$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + @rm -f ../$(ARLIB) + $(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ) + @rm -f $(ARLIB) + @ln -s ../$(ARLIB) $(ARLIB) + +$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + @rm -f $(SHLIB) + @ln -s ../$(SHLIB) $(SHLIB) + +# Compilation rules + +%.o:%.cpp + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.aurora_kokkos b/src/MAKE/MACHINES/Makefile.aurora_kokkos index a263d4cb8c..4aa737346a 100644 --- a/src/MAKE/MACHINES/Makefile.aurora_kokkos +++ b/src/MAKE/MACHINES/Makefile.aurora_kokkos @@ -8,11 +8,13 @@ SHELL = /bin/sh CC = mpicxx CCFLAGS = -g -O3 -DNDEBUG +CCFLAGS += -fsycl-device-code-split=per_kernel SHFLAGS = -fPIC DEPFLAGS = -M LINK = mpicxx LINKFLAGS = -g -O3 +LINKFLAGS += -flink-huge-device-code -fsycl-max-parallel-link-jobs=64 LIB = SIZE = size From 884b9dd9bd855acd55b83a75dfd95a3cf4eaf0f8 Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Fri, 19 Jul 2024 15:34:02 +0000 Subject: [PATCH 06/41] add PALS env var --- src/KOKKOS/kokkos.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp index 58b9436af6..1c36169002 100644 --- a/src/KOKKOS/kokkos.cpp +++ b/src/KOKKOS/kokkos.cpp @@ -149,6 +149,14 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) set_flag = 1; } } + if ((str = getenv("PALS_LOCAL_RANKID"))) { + if (ngpus > 0) { + int local_rank = atoi(str); + device = local_rank % ngpus; + if (device >= skip_gpu) device++; + set_flag = 1; + } + } if (ngpus > 1 && !set_flag) error->all(FLERR,"Could not determine local MPI rank for multiple " From ba51b59add6ddd4ccaeaefd13887e85d317f62b8 Mon Sep 17 00:00:00 2001 From: cjknight Date: Thu, 29 Aug 2024 12:28:54 -0500 Subject: [PATCH 07/41] first pass on MKL FFT for Intel GPUs; rhodo benchmark results are close to CPU... --- src/KOKKOS/fft3d_kokkos.cpp | 81 ++++++++++++++++++++++++++++++++----- src/KOKKOS/fft3d_kokkos.h | 10 ++++- src/KOKKOS/fftdata_kokkos.h | 35 ++++++++++++++-- src/KOKKOS/kokkos_type.h | 14 +++---- 4 files changed, 117 insertions(+), 23 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 202d46e788..608a17a3ea 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -45,7 +45,11 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int ExecutionSpace execution_space = ExecutionSpaceFromDevice::space; #endif -#if defined(FFT_KOKKOS_MKL) + // CHRIS:: what about supporting MKL on both CPU and GPU in same build?? +#if defined(FFT_KOKKOS_MKL_GPU) + if (ngpus > 0 && execution_space == Host) + lmp->error->all(FLERR,"Cannot use the MKL library with Kokkos on the host CPUs in a GPU build"); +#elif defined(FFT_KOKKOS_MKL) if (ngpus > 0 && execution_space == Device) lmp->error->all(FLERR,"Cannot use the MKL library with Kokkos on GPUs"); #elif defined(FFT_KOKKOS_FFTW3) @@ -156,6 +160,8 @@ public: *(out_ptr++) *= norm; #elif defined(FFT_KOKKOS_MKL) d_out(i) *= norm; +#elif defined(FFT_KOKKOS_MKL_GPU) + d_out(i) *= norm; #else // FFT_KOKKOS_KISS d_out(i).re *= norm; d_out(i).im *= norm; @@ -219,8 +225,13 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, total = plan->total1; length = plan->length1; - - #if defined(FFT_KOKKOS_MKL) + + #if defined(FFT_KOKKOS_MKL_GPU) + if (flag == 1) + oneapi::mkl::dft::compute_forward(*(plan->desc_fast), d_data.data()); + else + oneapi::mkl::dft::compute_backward(*(plan->desc_fast), d_data.data()); + #elif defined(FFT_KOKKOS_MKL) if (flag == 1) DftiComputeForward(plan->handle_fast,d_data.data()); else @@ -265,8 +276,13 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, total = plan->total2; length = plan->length2; - - #if defined(FFT_KOKKOS_MKL) + + #if defined(FFT_KOKKOS_MKL_GPU) + if (flag == 1) + oneapi::mkl::dft::compute_forward(*(plan->desc_mid), d_data.data()); + else + oneapi::mkl::dft::compute_backward(*(plan->desc_mid), d_data.data()); + #elif defined(FFT_KOKKOS_MKL) if (flag == 1) DftiComputeForward(plan->handle_mid,d_data.data()); else @@ -310,7 +326,12 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, total = plan->total3; length = plan->length3; - #if defined(FFT_KOKKOS_MKL) + #if defined(FFT_KOKKOS_MKL_GPU) + if (flag == 1) + oneapi::mkl::dft::compute_forward(*(plan->desc_slow), d_data.data()); + else + oneapi::mkl::dft::compute_backward(*(plan->desc_slow), d_data.data()); + #elif defined(FFT_KOKKOS_MKL) if (flag == 1) DftiComputeForward(plan->handle_slow,d_data.data()); else @@ -609,7 +630,31 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl // system specific pre-computation of 1d FFT coeffs // and scaling normalization -#if defined(FFT_KOKKOS_MKL) +#if defined(FFT_KOKKOS_MKL_GPU) + sycl::queue queue = LMPDeviceType().sycl_queue(); // is this the correct queue? + + plan->desc_fast = new descriptor_t (nfast); + plan->desc_fast->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nfast)); + plan->desc_fast->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nfast); + plan->desc_fast->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nfast); + plan->desc_fast->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nfast); + plan->desc_fast->commit(queue); + + plan->desc_mid = new descriptor_t (nmid); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nmid)); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nmid); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nmid); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nmid); + plan->desc_mid->commit(queue); + + plan->desc_slow = new descriptor_t (nslow); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nslow)); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nslow); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nslow); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nslow); + plan->desc_slow->commit(queue); + +#elif defined(FFT_KOKKOS_MKL) DftiCreateDescriptor( &(plan->handle_fast), FFT_KOKKOS_MKL_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nfast); DftiSetValue(plan->handle_fast, DFTI_NUMBER_OF_TRANSFORMS, @@ -781,7 +826,11 @@ void FFT3dKokkos::fft_3d_destroy_plan_kokkos(struct fft_plan_3d_kokk if (plan->mid2_plan) remapKK->remap_3d_destroy_plan_kokkos(plan->mid2_plan); if (plan->post_plan) remapKK->remap_3d_destroy_plan_kokkos(plan->post_plan); -#if defined(FFT_KOKKOS_MKL) +#if defined(FFT_KOKKOS_MKL_GPU) + delete plan->desc_fast; + delete plan->desc_mid; + delete plan->desc_slow; +#elif defined(FFT_KOKKOS_MKL) DftiFreeDescriptor(&(plan->handle_fast)); DftiFreeDescriptor(&(plan->handle_mid)); DftiFreeDescriptor(&(plan->handle_slow)); @@ -856,7 +905,7 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ // fftw3 and Dfti in MKL encode the number of transforms // into the plan, so we cannot operate on a smaller data set -#if defined(FFT_KOKKOS_MKL) || defined(FFT_KOKKOS_FFTW3) +#if defined(FFT_KOKKOS_MKL_GPU) || defined(FFT_KOKKOS_MKL) || defined(FFT_KOKKOS_FFTW3) if ((total1 > nsize) || (total2 > nsize) || (total3 > nsize)) return; #endif @@ -866,8 +915,18 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ // perform 1d FFTs in each of 3 dimensions // data is just an array of 0.0 - -#if defined(FFT_KOKKOS_MKL) + +#if defined(FFT_KOKKOS_MKL_GPU) + if (flag == -1) { + oneapi::mkl::dft::compute_forward(*(plan->desc_fast), d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_mid), d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_slow), d_data.data()); + } else { + oneapi::mkl::dft::compute_backward(*(plan->desc_fast), d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_mid), d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_slow), d_data.data()); + } +#elif defined(FFT_KOKKOS_MKL) if (flag == -1) { DftiComputeForward(plan->handle_fast,d_data.data()); DftiComputeForward(plan->handle_mid,d_data.data()); diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 48b0fd76de..6c8296d399 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -20,7 +20,9 @@ #include "fftdata_kokkos.h" namespace LAMMPS_NS { - + + typedef oneapi::mkl::dft::descriptor descriptor_t; + // ------------------------------------------------------------------------- // plan for how to perform a 3d FFT @@ -45,7 +47,11 @@ struct fft_plan_3d_kokkos { double norm; // normalization factor for rescaling // system specific 1d FFT info -#if defined(FFT_KOKKOS_MKL) +#if defined(FFT_KOKKOS_MKL_GPU) + descriptor_t *desc_fast; + descriptor_t *desc_mid; + descriptor_t *desc_slow; +#elif defined(FFT_KOKKOS_MKL) DFTI_DESCRIPTOR *handle_fast; DFTI_DESCRIPTOR *handle_mid; DFTI_DESCRIPTOR *handle_slow; diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 0cb59f49cb..90d917c093 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -36,8 +36,8 @@ # endif #endif -// with KOKKOS in CUDA or HIP mode we can only have -// CUFFT/HIPFFT or KISS, thus undefine all other +// with KOKKOS in CUDA, HIP, or SYCL mode we can only have +// CUFFT/HIPFFT/oneMKL or KISS, thus undefine all other // FFTs here #ifdef KOKKOS_ENABLE_CUDA @@ -66,6 +66,19 @@ # if !defined(FFT_KOKKOS_HIPFFT) && !defined(FFT_KOKKOS_KISS) # define FFT_KOKKOS_KISS # endif +#elif defined(KOKKOS_ENABLE_SYCL) +# if defined(FFT_KOKKOS_FFTW) +# undef FFT_KOKKOS_FFTW +# endif +# if defined(FFT_KOKKOS_FFTW3) +# undef FFT_KOKKOS_FFTW3 +# endif +# if defined(FFT_KOKKOS_MKL) +# undef FFT_KOKKOS_MKL +# endif +# if !defined(FFT_KOKKOS_MKL_GPU) && !defined(FFT_KOKKOS_KISS) +# define FFT_KOKKOS_KISS +# endif #else # if defined(FFT_KOKKOS_CUFFT) # error "Must enable CUDA with KOKKOS to use -DFFT_KOKKOS_CUFFT" @@ -73,6 +86,9 @@ # if defined(FFT_KOKKOS_HIPFFT) # error "Must enable HIP with KOKKOS to use -DFFT_KOKKOS_HIPFFT" # endif +# if defined(FFT_KOKKOS_MKL_GPU) +# error "Must enable SYCL with KOKKOS to use -DFFT_KOKKOS_MKL_GPU" +# endif #endif // set strings for library info output @@ -85,12 +101,25 @@ #define LMP_FFT_KOKKOS_LIB "FFTW3" #elif defined(FFT_KOKKOS_MKL) #define LMP_FFT_KOKKOS_LIB "MKL FFT" +#elif defined(FFT_KOKKOS_MKL_GPU) +#define LMP_FFT_KOKKOS_LIB "MKL_GPU FFT" #else #define LMP_FFT_KOKKOS_LIB "KISS FFT" #endif -#if defined(FFT_KOKKOS_MKL) +#if defined(FFT_KOKKOS_MKL_GPU) + #include "CL/sycl.hpp" + #include "oneapi/mkl/dfti.hpp" // conflict between PRECISION macro in dfti.hpp and kokkos_type.h + #include "mkl.h" + #if defined(FFT_SINGLE) + typedef float FFT_KOKKOS_DATA; + #define FFT_KOKKOS_MKL_PREC DFTI_SINGLE + #else + typedef double FFT_KOKKOS_DATA; + #define FFT_KOKKOS_MKL_PREC DFTI_DOUBLE + #endif +#elif defined(FFT_KOKKOS_MKL) #include "mkl_dfti.h" #if defined(FFT_SINGLE) typedef float _Complex FFT_KOKKOS_DATA; diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h index 7f0eb5c105..e9061dd7a3 100644 --- a/src/KOKKOS/kokkos_type.h +++ b/src/KOKKOS/kokkos_type.h @@ -341,17 +341,17 @@ public: // define precision // handle global precision, force, energy, positions, kspace separately -#ifndef PRECISION -#define PRECISION 2 +#ifndef LMP_PRECISION +#define LMP_PRECISION 2 #endif -#if PRECISION==1 +#if LMP_PRECISION==1 typedef float LMP_FLOAT; #else typedef double LMP_FLOAT; #endif #ifndef PREC_FORCE -#define PREC_FORCE PRECISION +#define PREC_FORCE LMP_PRECISION #endif #if PREC_FORCE==1 @@ -361,7 +361,7 @@ typedef double F_FLOAT; #endif #ifndef PREC_ENERGY -#define PREC_ENERGY PRECISION +#define PREC_ENERGY LMP_PRECISION #endif #if PREC_ENERGY==1 @@ -521,7 +521,7 @@ struct BinOp3DLAMMPS { }; #ifndef PREC_POS -#define PREC_POS PRECISION +#define PREC_POS LMP_PRECISION #endif #if PREC_POS==1 @@ -531,7 +531,7 @@ typedef double X_FLOAT; #endif #ifndef PREC_VELOCITIES -#define PREC_VELOCITIES PRECISION +#define PREC_VELOCITIES LMP_PRECISION #endif #if PREC_VELOCITIES==1 From f0513bad4c372e206ffecec54fe9f439648b6ec9 Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Thu, 29 Aug 2024 18:20:41 +0000 Subject: [PATCH 08/41] cleanup --- src/MAKE/MACHINES/Makefile.aurora | 2 +- src/MAKE/MACHINES/Makefile.aurora_kokkos | 10 +++++----- src/info.cpp | 4 ++++ src/lmpfftsettings.h | 2 ++ 4 files changed, 12 insertions(+), 6 deletions(-) diff --git a/src/MAKE/MACHINES/Makefile.aurora b/src/MAKE/MACHINES/Makefile.aurora index 1b16025f7c..78c08b8e95 100644 --- a/src/MAKE/MACHINES/Makefile.aurora +++ b/src/MAKE/MACHINES/Makefile.aurora @@ -116,6 +116,6 @@ depend : fastdep.exe $(SRC) @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 fastdep.exe: ../DEPEND/fastdep.c - cc -O -o $@ $< + icx -O -o $@ $< sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.aurora_kokkos b/src/MAKE/MACHINES/Makefile.aurora_kokkos index 4aa737346a..a9000bcfd6 100644 --- a/src/MAKE/MACHINES/Makefile.aurora_kokkos +++ b/src/MAKE/MACHINES/Makefile.aurora_kokkos @@ -7,7 +7,7 @@ SHELL = /bin/sh # specify flags and libraries needed for your compiler CC = mpicxx -CCFLAGS = -g -O3 -DNDEBUG +CCFLAGS = -g -O3 -DNDEBUG -w CCFLAGS += -fsycl-device-code-split=per_kernel SHFLAGS = -fPIC DEPFLAGS = -M @@ -54,9 +54,9 @@ MPI_LIB = # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -FFT_PATH = -FFT_LIB = +FFT_INC = -DFFT_KOKKOS_MKL_GPU -I${MKL_ROOT}/include +FFT_PATH = -L${MKL_ROOT}/lib -L${TBB_ROOT}/lib/intel64/gcc4.8 +FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -lmkl_core -ltbb # JPEG and/or PNG library # see discussion in Section 3.5.4 of manual @@ -118,6 +118,6 @@ depend : fastdep.exe $(SRC) @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 fastdep.exe: ../DEPEND/fastdep.c - cc -O -o $@ $< + icx -O -o $@ $< sinclude .depend diff --git a/src/info.cpp b/src/info.cpp index 98ed06f498..f50a2ccc6a 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1316,6 +1316,8 @@ std::string Info::get_fft_info() #else fft_info += "FFT library = MKL\n"; #endif +#elif defined(FFT_MKL_GPU) + fft_info += "FFT library = MKL GPU\n"; #elif defined(FFT_FFTW3) #if defined(FFT_FFTW_THREADS) fft_info += "FFT library = FFTW3 with threads\n"; @@ -1344,6 +1346,8 @@ std::string Info::get_fft_info() #else fft_info += "KOKKOS FFT library = MKL\n"; #endif +#elif defined(FFT_KOKKOS_MKL_GPU) + fft_info += "KOKKOS FFT library = MKL GPU\n"; #else fft_info += "KOKKOS FFT library = KISS\n"; #endif diff --git a/src/lmpfftsettings.h b/src/lmpfftsettings.h index 1b9c89274c..3bcab4a61b 100644 --- a/src/lmpfftsettings.h +++ b/src/lmpfftsettings.h @@ -39,6 +39,8 @@ #define LMP_FFT_LIB "FFTW3" #elif defined(FFT_MKL) #define LMP_FFT_LIB "MKL FFT" +#elif defined(FFT_MKL_GPU) +#define LMP_FFT_LIB "MKL GPU FFT" #elif defined(FFT_CUFFT) #define LMP_FFT_LIB "cuFFT" #elif defined(FFT_HIPFFT) From 0c753d92ba4f60bc436d5b27ddf783788018ea8b Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Thu, 29 Aug 2024 18:21:26 +0000 Subject: [PATCH 09/41] single & double support ; fix plan bug --- src/KOKKOS/fft3d_kokkos.cpp | 4 ++-- src/KOKKOS/fft3d_kokkos.h | 8 ++++++-- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 87ed73288d..e555cfeabb 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -643,14 +643,14 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl plan->desc_mid = new descriptor_t (nmid); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nmid)); - plan->desc_mid->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nmid); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total2/nmid); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nmid); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nmid); plan->desc_mid->commit(queue); plan->desc_slow = new descriptor_t (nslow); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nslow)); - plan->desc_slow->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nslow); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total3/nslow); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nslow); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nslow); plan->desc_slow->commit(queue); diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 6c8296d399..69217171f5 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -20,9 +20,13 @@ #include "fftdata_kokkos.h" namespace LAMMPS_NS { - + +#ifdef FFT_SINGLE + typedef oneapi::mkl::dft::descriptor descriptor_t; +#else typedef oneapi::mkl::dft::descriptor descriptor_t; - +#endif + // ------------------------------------------------------------------------- // plan for how to perform a 3d FFT From d9e6dff93b0bf8a4b6d6ac3f5925cf411186390f Mon Sep 17 00:00:00 2001 From: cjknight Date: Fri, 30 Aug 2024 14:05:36 -0500 Subject: [PATCH 10/41] cleanup --- src/KOKKOS/fft3d_kokkos.cpp | 19 +++++++------------ src/KOKKOS/fft3d_kokkos.h | 2 ++ src/KOKKOS/fftdata_kokkos.h | 2 +- 3 files changed, 10 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index e555cfeabb..8256c5f4ee 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -155,14 +155,12 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const int &i) const { -#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_CUFFT) || defined(FFT_KOKKOS_HIPFFT) +#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_CUFFT) || defined(FFT_KOKKOS_HIPFFT) || defined(FFT_KOKKOS_MKL_GPU) FFT_SCALAR* out_ptr = (FFT_SCALAR *)(d_out.data()+i); *(out_ptr++) *= norm; *(out_ptr++) *= norm; #elif defined(FFT_KOKKOS_MKL) d_out(i) *= norm; -#elif defined(FFT_KOKKOS_MKL_GPU) - d_out(i) *= norm; #else // FFT_KOKKOS_KISS d_out(i).re *= norm; d_out(i).im *= norm; @@ -635,24 +633,21 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl sycl::queue queue = LMPDeviceType().sycl_queue(); // is this the correct queue? plan->desc_fast = new descriptor_t (nfast); - plan->desc_fast->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nfast)); plan->desc_fast->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nfast); - plan->desc_fast->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nfast); - plan->desc_fast->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nfast); + plan->desc_fast->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, plan->length1); + plan->desc_fast->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, plan->length1); plan->desc_fast->commit(queue); plan->desc_mid = new descriptor_t (nmid); - plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nmid)); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total2/nmid); - plan->desc_mid->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nmid); - plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nmid); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, plan->length2); + plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, plan->length2); plan->desc_mid->commit(queue); plan->desc_slow = new descriptor_t (nslow); - plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BACKWARD_SCALE, (FFT_SCALAR)(1.0/nslow)); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total3/nslow); - plan->desc_slow->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, nslow); - plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, nslow); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, plan->length3); + plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, plan->length3); plan->desc_slow->commit(queue); #elif defined(FFT_KOKKOS_MKL) diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 69217171f5..427e33ad73 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -21,11 +21,13 @@ namespace LAMMPS_NS { +#if defined(FFT_KOKKOS_MKL_GPU) #ifdef FFT_SINGLE typedef oneapi::mkl::dft::descriptor descriptor_t; #else typedef oneapi::mkl::dft::descriptor descriptor_t; #endif +#endif // ------------------------------------------------------------------------- diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 90d917c093..f11e7f1509 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -110,7 +110,7 @@ #if defined(FFT_KOKKOS_MKL_GPU) #include "CL/sycl.hpp" - #include "oneapi/mkl/dfti.hpp" // conflict between PRECISION macro in dfti.hpp and kokkos_type.h + #include "oneapi/mkl/dfti.hpp" #include "mkl.h" #if defined(FFT_SINGLE) typedef float FFT_KOKKOS_DATA; From 9a1157083668f10a5659d7e90d8e2ee7cff3aa8e Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Fri, 30 Aug 2024 19:08:35 +0000 Subject: [PATCH 11/41] cleanup --- src/MAKE/MACHINES/Makefile.aurora | 2 +- src/MAKE/MACHINES/Makefile.aurora_kokkos | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/MAKE/MACHINES/Makefile.aurora b/src/MAKE/MACHINES/Makefile.aurora index 78c08b8e95..7c656e6379 100644 --- a/src/MAKE/MACHINES/Makefile.aurora +++ b/src/MAKE/MACHINES/Makefile.aurora @@ -1,4 +1,4 @@ -# aurora_kokkos = KOKKOS/SYCL, Intel Data Center Max (Ponte Vecchio) GPU, Intel Sapphire Rapids CPU, mpicxx compiler +# aurora = Intel Sapphire Rapids CPU, mpicxx compiler (compatible w/ GPU package) SHELL = /bin/sh diff --git a/src/MAKE/MACHINES/Makefile.aurora_kokkos b/src/MAKE/MACHINES/Makefile.aurora_kokkos index a9000bcfd6..f164188dc0 100644 --- a/src/MAKE/MACHINES/Makefile.aurora_kokkos +++ b/src/MAKE/MACHINES/Makefile.aurora_kokkos @@ -54,7 +54,7 @@ MPI_LIB = # PATH = path for FFT library # LIB = name of FFT library -FFT_INC = -DFFT_KOKKOS_MKL_GPU -I${MKL_ROOT}/include +FFT_INC = -DFFT_KOKKOS_MKL_GPU -DFFT_SINGLE -I${MKL_ROOT}/include FFT_PATH = -L${MKL_ROOT}/lib -L${TBB_ROOT}/lib/intel64/gcc4.8 FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -lmkl_core -ltbb From 1fe905d8a229e18c18c34e18a87a69714b373226 Mon Sep 17 00:00:00 2001 From: cjknight Date: Fri, 30 Aug 2024 15:15:18 -0500 Subject: [PATCH 12/41] update types --- src/KOKKOS/fft3d_kokkos.cpp | 24 ++++++++++++------------ src/KOKKOS/fftdata_kokkos.h | 4 ++-- 2 files changed, 14 insertions(+), 14 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 8256c5f4ee..09164731a3 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -227,9 +227,9 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, #if defined(FFT_KOKKOS_MKL_GPU) if (flag == 1) - oneapi::mkl::dft::compute_forward(*(plan->desc_fast), d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_fast), (FFT_SCALAR*)d_data.data()); else - oneapi::mkl::dft::compute_backward(*(plan->desc_fast), d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_fast), (FFT_SCALAR*)d_data.data()); #elif defined(FFT_KOKKOS_MKL) if (flag == 1) DftiComputeForward(plan->handle_fast,d_data.data()); @@ -278,9 +278,9 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, #if defined(FFT_KOKKOS_MKL_GPU) if (flag == 1) - oneapi::mkl::dft::compute_forward(*(plan->desc_mid), d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_mid), (FFT_SCALAR*)d_data.data()); else - oneapi::mkl::dft::compute_backward(*(plan->desc_mid), d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_mid), (FFT_SCALAR*)d_data.data()); #elif defined(FFT_KOKKOS_MKL) if (flag == 1) DftiComputeForward(plan->handle_mid,d_data.data()); @@ -327,9 +327,9 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, #if defined(FFT_KOKKOS_MKL_GPU) if (flag == 1) - oneapi::mkl::dft::compute_forward(*(plan->desc_slow), d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_slow), (FFT_SCALAR*)d_data.data()); else - oneapi::mkl::dft::compute_backward(*(plan->desc_slow), d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_slow), (FFT_SCALAR*)d_data.data()); #elif defined(FFT_KOKKOS_MKL) if (flag == 1) DftiComputeForward(plan->handle_slow,d_data.data()); @@ -914,13 +914,13 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ #if defined(FFT_KOKKOS_MKL_GPU) if (flag == -1) { - oneapi::mkl::dft::compute_forward(*(plan->desc_fast), d_data.data()); - oneapi::mkl::dft::compute_forward(*(plan->desc_mid), d_data.data()); - oneapi::mkl::dft::compute_forward(*(plan->desc_slow), d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_fast), (FFT_SCALAR*)d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_mid), (FFT_SCALAR*)d_data.data()); + oneapi::mkl::dft::compute_forward(*(plan->desc_slow), (FFT_SCALAR*)d_data.data()); } else { - oneapi::mkl::dft::compute_backward(*(plan->desc_fast), d_data.data()); - oneapi::mkl::dft::compute_backward(*(plan->desc_mid), d_data.data()); - oneapi::mkl::dft::compute_backward(*(plan->desc_slow), d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_fast), (FFT_SCALAR*)d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_mid), (FFT_SCALAR*)d_data.data()); + oneapi::mkl::dft::compute_backward(*(plan->desc_slow), (FFT_SCALAR*)d_data.data()); } #elif defined(FFT_KOKKOS_MKL) if (flag == -1) { diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index f11e7f1509..a967be5338 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -113,10 +113,10 @@ #include "oneapi/mkl/dfti.hpp" #include "mkl.h" #if defined(FFT_SINGLE) - typedef float FFT_KOKKOS_DATA; + typedef std::complex FFT_KOKKOS_DATA; #define FFT_KOKKOS_MKL_PREC DFTI_SINGLE #else - typedef double FFT_KOKKOS_DATA; + typedef std::complex FFT_KOKKOS_DATA; #define FFT_KOKKOS_MKL_PREC DFTI_DOUBLE #endif #elif defined(FFT_KOKKOS_MKL) From 7492ab754116c2cca577fb47acf3607da937c3b4 Mon Sep 17 00:00:00 2001 From: cjknight Date: Sat, 31 Aug 2024 11:18:43 -0500 Subject: [PATCH 13/41] sync forces on step 0 --- src/KOKKOS/fix_shake_kokkos.cpp | 10 ++++++++++ src/KOKKOS/fix_shake_kokkos.h | 1 + 2 files changed, 11 insertions(+) diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index b25e2dad59..4602546579 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -172,6 +172,16 @@ void FixShakeKokkos::init() k_angle_distance.sync(); } +/* ---------------------------------------------------------------------- + SHAKE as pre-integrator constraint +------------------------------------------------------------------------- */ + +template +void FixShakeKokkos::setup(int vflag) +{ + FixShake::setup(vflag); + atomKK->sync(Host,F_MASK); +} /* ---------------------------------------------------------------------- run setup for minimization. diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 31a6c340be..519db18b5f 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -52,6 +52,7 @@ class FixShakeKokkos : public FixShake, public KokkosBase { FixShakeKokkos(class LAMMPS *, int, char **); ~FixShakeKokkos() override; void init() override; + void setup(int) override; void min_setup(int) override; void pre_neighbor() override; void post_force(int) override; From 2f7a7d1edba2f1bc010369b5e65f7a8c9514a0f6 Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Tue, 3 Sep 2024 20:07:53 +0000 Subject: [PATCH 14/41] forgot shake header --- src/RIGID/fix_shake.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index d02fdd784a..2a629f6345 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -33,7 +33,7 @@ class FixShake : public Fix { ~FixShake() override; int setmask() override; void init() override; - void setup(int) override; + virtual void setup(int) override; void setup_pre_reverse(int, int) override; void min_setup(int) override; void pre_neighbor() override; From 42b6c0f62c18fd6582b228a9e97b836a42dbffb6 Mon Sep 17 00:00:00 2001 From: Chris Knight Date: Tue, 3 Sep 2024 20:10:29 +0000 Subject: [PATCH 15/41] enable cmake support --- cmake/Modules/Packages/KOKKOS.cmake | 12 +++++++++++- cmake/presets/kokkos-sycl-intel.cmake | 18 ++++++++++++++++++ ...kos-sycl.cmake => kokkos-sycl-nvidia.cmake} | 0 3 files changed, 29 insertions(+), 1 deletion(-) create mode 100644 cmake/presets/kokkos-sycl-intel.cmake rename cmake/presets/{kokkos-sycl.cmake => kokkos-sycl-nvidia.cmake} (100%) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 3776d18a3e..fb12b8790e 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -127,7 +127,7 @@ if(PKG_KSPACE) ${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp) set(FFT_KOKKOS "KISS" CACHE STRING "FFT library for Kokkos-enabled KSPACE package") - set(FFT_KOKKOS_VALUES KISS FFTW3 MKL HIPFFT CUFFT) + set(FFT_KOKKOS_VALUES KISS FFTW3 MKL HIPFFT CUFFT MKL_GPU) set_property(CACHE FFT_KOKKOS PROPERTY STRINGS ${FFT_KOKKOS_VALUES}) validate_option(FFT_KOKKOS FFT_KOKKOS_VALUES) string(TOUPPER ${FFT_KOKKOS} FFT_KOKKOS) @@ -155,6 +155,16 @@ if(PKG_KSPACE) target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_HIPFFT) target_link_libraries(lammps PRIVATE hip::hipfft) endif() + elseif(FFT_KOKKOS STREQUAL "MKL_GPU") + if(NOT Kokkos_ENABLE_SYCL) + message(FATAL_ERROR "Using MKL_GPU FFT currently requires the SYCL backend of Kokkos.") + endif() + find_package(MKL REQUIRED) + target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_MKL_GPU) + target_link_libraries(lammps PRIVATE mkl_sycl_dft mkl_intel_ilp64 mkl_tbb_thread mkl_core tbb) + elseif(FFT_KOKKOS STREQUAL "MKL") + find_package(MKL REQUIRED) + target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_MKL) endif() endif() diff --git a/cmake/presets/kokkos-sycl-intel.cmake b/cmake/presets/kokkos-sycl-intel.cmake new file mode 100644 index 0000000000..3fc75e4b2d --- /dev/null +++ b/cmake/presets/kokkos-sycl-intel.cmake @@ -0,0 +1,18 @@ +# preset that enables KOKKOS and selects SYCL compilation with OpenMP +# enabled as well. Also sets some performance related compiler flags. +set(PKG_KOKKOS ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_CUDA OFF CACHE BOOL "" FORCE) +set(Kokkos_ENABLE_SYCL ON CACHE BOOL "" FORCE) + +# hide deprecation warnings temporarily for stable release +set(Kokkos_ENABLE_DEPRECATION_WARNINGS OFF CACHE BOOL "" FORCE) + +set(CMAKE_CXX_COMPILER icpx CACHE STRING "" FORCE) +set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE) +set(CMAKE_CXX_STANDARD 17 CACHE STRING "" FORCE) +# Silence everything +set(CMAKE_CXX_FLAGS "-w" CACHE STRING "" FORCE) +set(CMAKE_EXE_LINKER_FLAGS "-fsycl -flink-huge-device-code -fsycl-max-parallel-link-jobs=32 -fsycl-targets=spir64_gen -Xsycl-target-backend \"-device 12.60.7\" " CACHE STRING "" FORCE) +set(CMAKE_TUNE_FLAGS "-O3 -fsycl -fsycl-device-code-split=per_kernel -fsycl-targets=spir64_gen" CACHE STRING "" FORCE) diff --git a/cmake/presets/kokkos-sycl.cmake b/cmake/presets/kokkos-sycl-nvidia.cmake similarity index 100% rename from cmake/presets/kokkos-sycl.cmake rename to cmake/presets/kokkos-sycl-nvidia.cmake From 4aefb894bba560eefbdf74f9c1dc62a5f211382a Mon Sep 17 00:00:00 2001 From: cjknight Date: Tue, 3 Sep 2024 15:56:16 -0500 Subject: [PATCH 16/41] remove comments --- src/KOKKOS/fft3d_kokkos.cpp | 1 - src/KOKKOS/fftdata_kokkos.h | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 09164731a3..42020e2247 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -44,7 +44,6 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int int ngpus = lmp->kokkos->ngpus; ExecutionSpace execution_space = ExecutionSpaceFromDevice::space; - // CHRIS:: what about supporting MKL on both CPU and GPU in same build?? #if defined(FFT_KOKKOS_MKL_GPU) if (ngpus > 0 && execution_space == Host) lmp->error->all(FLERR,"Cannot use the MKL library with Kokkos on the host CPUs in a GPU build"); diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index a967be5338..b2c436bc09 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -37,7 +37,7 @@ #endif // with KOKKOS in CUDA, HIP, or SYCL mode we can only have -// CUFFT/HIPFFT/oneMKL or KISS, thus undefine all other +// CUFFT/HIPFFT/MKL_GPU or KISS, thus undefine all other // FFTs here #ifdef KOKKOS_ENABLE_CUDA From e240619b9415a68ad51ae24c31256c5630bf6c88 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 3 Sep 2024 22:30:32 -0400 Subject: [PATCH 17/41] update pace plugin loader to include the two additional styles added --- examples/PACKAGES/pace/plugin/CMakeLists.txt | 8 +++-- examples/PACKAGES/pace/plugin/paceplugin.cpp | 32 ++++++++++++++++++++ 2 files changed, 38 insertions(+), 2 deletions(-) diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt index 0701a754c4..ede63e3d38 100644 --- a/examples/PACKAGES/pace/plugin/CMakeLists.txt +++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt @@ -5,7 +5,7 @@ cmake_minimum_required(VERSION 3.16) -project(paceplugin VERSION 1.0 LANGUAGES CXX) +project(paceplugin VERSION 1.1 LANGUAGES CXX) set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}) include(CheckIncludeFileCXX) @@ -15,7 +15,11 @@ include(ML-PACE) ########################## # building the plugins -add_library(paceplugin MODULE paceplugin.cpp ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp) +add_library(paceplugin MODULE paceplugin.cpp + ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace.cpp + ${LAMMPS_SOURCE_DIR}/ML-PACE/pair_pace_extrapolation.cpp + ${LAMMPS_SOURCE_DIR}/ML-PACE/compute_pace.cpp) + target_link_libraries(paceplugin PRIVATE pace) target_link_libraries(paceplugin PRIVATE lammps) target_include_directories(paceplugin PRIVATE ${LAMMPS_SOURCE_DIR}/ML-PACE) diff --git a/examples/PACKAGES/pace/plugin/paceplugin.cpp b/examples/PACKAGES/pace/plugin/paceplugin.cpp index adf1c168f9..f231318d23 100644 --- a/examples/PACKAGES/pace/plugin/paceplugin.cpp +++ b/examples/PACKAGES/pace/plugin/paceplugin.cpp @@ -3,6 +3,8 @@ #include "version.h" #include "pair_pace.h" +#include "pair_pace_extrapolation.h" +#include "compute_pace.h" using namespace LAMMPS_NS; @@ -11,6 +13,16 @@ static Pair *pair_pace_creator(LAMMPS *lmp) return new PairPACE(lmp); } +static Pair *pair_pace_extrapolation_creator(LAMMPS *lmp) +{ + return new PairPACEExtrapolation(lmp); +} + +static Compute *compute_pace_creator(LAMMPS *lmp, int argc, char **argv) +{ + return new ComputePACE(lmp, argc, argv); +} + extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) { lammpsplugin_t plugin; @@ -25,4 +37,24 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_creator; plugin.handle = handle; (*register_plugin)(&plugin, lmp); + + // register pace/extrapolation pair style + plugin.version = LAMMPS_VERSION; + plugin.style = "pair"; + plugin.name = "pace/extrapolation"; + plugin.info = "PACE plugin extrapolation pair style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v1 = (lammpsplugin_factory1 *) &pair_pace_extrapolation_creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); + + // register pace compute style + plugin.version = LAMMPS_VERSION; + plugin.style = "compute"; + plugin.name = "pace"; + plugin.info = "PACE plugin compute style v1.0"; + plugin.author = "Axel Kohlmeyer (akohlmey@gmail.com)"; + plugin.creator.v2 = (lammpsplugin_factory2 *) &compute_pace_creator; + plugin.handle = handle; + (*register_plugin)(&plugin, lmp); } From 597c53756e1388d5a8b707bf6c5e3af1b087d2ba Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 3 Sep 2024 22:33:39 -0400 Subject: [PATCH 18/41] update plumed library to version 2.9.2 --- cmake/Modules/Packages/PLUMED.cmake | 4 ++-- lib/plumed/Install.py | 3 ++- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/cmake/Modules/Packages/PLUMED.cmake b/cmake/Modules/Packages/PLUMED.cmake index 595b6824c1..8dab157a24 100644 --- a/cmake/Modules/Packages/PLUMED.cmake +++ b/cmake/Modules/Packages/PLUMED.cmake @@ -32,9 +32,9 @@ endif() # Note: must also adjust check for supported API versions in # fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y -set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.1/plumed-src-2.9.1.tgz" +set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.9.2/plumed-src-2.9.2.tgz" CACHE STRING "URL for PLUMED tarball") -set(PLUMED_MD5 "c3b2d31479c1e9ce211719d40e9efbd7" CACHE STRING "MD5 checksum of PLUMED tarball") +set(PLUMED_MD5 "04862602a372c1013bdfee2d6d03bace" CACHE STRING "MD5 checksum of PLUMED tarball") mark_as_advanced(PLUMED_URL) mark_as_advanced(PLUMED_MD5) diff --git a/lib/plumed/Install.py b/lib/plumed/Install.py index 66501a74e9..485845b67a 100644 --- a/lib/plumed/Install.py +++ b/lib/plumed/Install.py @@ -19,7 +19,7 @@ parser = ArgumentParser(prog='Install.py', # Note: must also adjust check for supported API versions in # fix_plumed.cpp when version changes from v2.n.x to v2.n+1.y -version = "2.9.1" +version = "2.9.2" mode = "static" # help message @@ -51,6 +51,7 @@ checksums = { \ '2.8.4' : '9f59c4f9bda86fe5bef19543c295a981', \ '2.9.0' : '661eabeebee05cf84bbf9dc23d7d5f46', \ '2.9.1' : 'c3b2d31479c1e9ce211719d40e9efbd7', \ + '2.9.2' : '04862602a372c1013bdfee2d6d03bace', \ } # parse and process arguments From ec98481d010ed0a14e89282e1a30ff477910b801 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Sep 2024 04:15:41 -0400 Subject: [PATCH 19/41] move check for libcurl to EXTRA-COMMAND.cmake package CMake module --- cmake/CMakeLists.txt | 10 +--------- cmake/Modules/Packages/EXTRA-COMMAND.cmake | 10 ++++++++++ 2 files changed, 11 insertions(+), 9 deletions(-) create mode 100644 cmake/Modules/Packages/EXTRA-COMMAND.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 9c5ba9095a..c68a925324 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -515,14 +515,6 @@ if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR BUILD_T endif() endif() -find_package(CURL QUIET COMPONENTS HTTP HTTPS) -option(WITH_CURL "Enable libcurl support" ${CURL_FOUND}) -if(WITH_CURL) - find_package(CURL REQUIRED COMPONENTS HTTP HTTPS) - target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL) - target_link_libraries(lammps PRIVATE CURL::libcurl) -endif() - # tweak jpeg library names to avoid linker errors with MinGW cross-compilation set(JPEG_NAMES libjpeg libjpeg-62) find_package(JPEG QUIET) @@ -580,7 +572,7 @@ else() endif() foreach(PKG_WITH_INCL KSPACE PYTHON ML-IAP VORONOI COLVARS ML-HDNNP MDI MOLFILE NETCDF - PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON RHEO) + PLUMED QMMM ML-QUIP SCAFACOS MACHDYN VTK KIM COMPRESS ML-PACE LEPTON RHEO EXTRA-COMMAND) if(PKG_${PKG_WITH_INCL}) include(Packages/${PKG_WITH_INCL}) endif() diff --git a/cmake/Modules/Packages/EXTRA-COMMAND.cmake b/cmake/Modules/Packages/EXTRA-COMMAND.cmake new file mode 100644 index 0000000000..13c98bafd3 --- /dev/null +++ b/cmake/Modules/Packages/EXTRA-COMMAND.cmake @@ -0,0 +1,10 @@ +# the geturl command needs libcurl + +find_package(CURL QUIET COMPONENTS HTTP HTTPS) +option(WITH_CURL "Enable libcurl support" ${CURL_FOUND}) +if(WITH_CURL) + find_package(CURL REQUIRED COMPONENTS HTTP HTTPS) + target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL) + target_link_libraries(lammps PRIVATE CURL::libcurl) +endif() + From 311cac03489345531eb164071d1493983f73f182 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Sep 2024 05:47:59 -0400 Subject: [PATCH 20/41] Add document describing how to implement a new command style --- doc/src/Developer_write.rst | 1 + doc/src/Developer_write_command.rst | 318 ++++++++++++++++++++++++++++ doc/src/Developer_write_pair.rst | 2 +- 3 files changed, 320 insertions(+), 1 deletion(-) create mode 100644 doc/src/Developer_write_command.rst diff --git a/doc/src/Developer_write.rst b/doc/src/Developer_write.rst index ef4d06a5f6..54b1b6eb81 100644 --- a/doc/src/Developer_write.rst +++ b/doc/src/Developer_write.rst @@ -12,3 +12,4 @@ details are provided for writing code for LAMMPS. Developer_write_pair Developer_write_fix + Developer_write_command diff --git a/doc/src/Developer_write_command.rst b/doc/src/Developer_write_command.rst new file mode 100644 index 0000000000..15142b2dfd --- /dev/null +++ b/doc/src/Developer_write_command.rst @@ -0,0 +1,318 @@ +Writing a new command style +^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Command styles allow to do system manipulations or interfaces to the +operating system. + +In the text below, we will discuss the implementation of one example. As +shown on the page for :doc:`writing or extending command styles +`, in order to implement a new command style, a new class +must be written that is either directly or indirectly derived from the +``Command`` class. There is just one method that must be implemented: +``Command::command()``. In addition, a custom constructor is needed to get +access to the members of the ``LAMMPS`` class like the ``Error`` class to +print out error messages. The ``Command::command()`` method processes the +arguments passed to the command in the input and executes it. Any other +methods would be for the convenience of implementation of the new command. + +In general, new command styles should be added to the :ref:`EXTRA-COMMAND +package `. If you feel that your contribution should be +added to a different package, please consult with the :doc:`LAMMPS +developers ` first. The contributed code needs to support +the :doc:`traditional GNU make build process ` **and** the +:doc:`CMake build process `. + +---- + +Case 1: Implementing the geturl command +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +In this section, we will describe the procedure of adding a simple command +style to LAMMPS: the :doc:`geturl command ` that allows to download +files directly without having to rely on an external program like "wget" or +"curl". The complete implementation can be found in the files +``src/EXTRA-COMMAND/geturl.cpp`` and ``src/EXTRA-COMMAND/geturl.h`` of the +LAMMPS source code. + +Interfacing the *libcurl* library +""""""""""""""""""""""""""""""""" + +Rather than implementing the various protocols for downloading files, we +rely on an external library: `libcurl library `_. +This requires that the library and its headers are installed. For the +traditional GNU make build system, this simply requires edits to the machine +makefile to add compilation flags like for other libraries. For the CMake +based build system, we need to add some lines to the file +``cmake/Modules/Packages/EXTRA-COMMAND.cmake``: + +.. code-block:: cmake + + find_package(CURL QUIET COMPONENTS HTTP HTTPS) + option(WITH_CURL "Enable libcurl support" ${CURL_FOUND}) + if(WITH_CURL) + find_package(CURL REQUIRED COMPONENTS HTTP HTTPS) + target_compile_definitions(lammps PRIVATE -DLAMMPS_CURL) + target_link_libraries(lammps PRIVATE CURL::libcurl) + endif() + +The first ``find_package()`` command uses a built-in CMake module to find +an existing *libcurl* installation with development headers and support for +using the HTTP and HTTPS protocols. The "QUIET" flag ensures that there is +no screen output and no error if the search fails. The status of the search +is recorded in the "${CURL_FOUND}" variable. That variable sets the default +of the WITH_CURL option, which toggles whether support for *libcurl* is included +or not. + +The second ``find_package()`` uses the "REQUIRED" flag to produce an error +if the WITH_CURL option was set to ``True``, but no suitable *libcurl* +implementation with development support was found. This construct is used +so that the CMake script code inside the ``if(WITH_CURL)`` and ``endif()`` +block can be expanded later to download and compile *libcurl* as part of the +LAMMPS build process, if it is not found locally. The +``target_compile_definitions()`` function added the define ``-DLAMMPS_CURL`` +to the compilation flags when compiling objects for the LAMMPS library. +This allows to always compile the :doc:`geturl command `, but use +preprocessing to compile in the interface to *libcurl* only when it is +present and usable and otherwise stop with an error message about the +unavailability of *libcurl* to execute the functionality of the command. + +Header file +""""""""""" + +The first segment of any LAMMPS source should be the copyright and +license statement. Note the marker in the first line to indicate to +editors like emacs that this file is a C++ source, even though the .h +extension suggests a C source (this is a convention inherited from the +very beginning of the C++ version of LAMMPS). + +.. code-block:: c++ + + /* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +Every command style must be registered in LAMMPS by including the following +lines of code in the second part of the header after the copyright +message and before the include guards for the class definition: + +.. code-block:: c++ + + #ifdef COMMAND_CLASS + // clang-format off + CommandStyle(geturl,GetURL); + // clang-format on + #else + +This block between ``#ifdef COMMAND_CLASS`` and ``#else`` will be +included by the ``Input`` class in ``input.cpp`` to build a map of +"factory functions" that will create an instance of a Command class +and call its ``command()`` method. The map connects the name of the +command ``geturl`` with the name of the class ``GetURL``. During +compilation, LAMMPS constructs a file ``style_command.h`` that contains +``#include`` statements for all "installed" command styles. Before +including ``style_command.h`` into ``input.cpp``, the ``COMMAND_CLASS`` +define is set and the ``CommandStyle(name,class)`` macro defined. The +code of the macro adds the installed command styles to the "factory map" +which enables the ``Input`` to execute the command. + +The list of header files to include in ``style_command.h`` is automatically +updated by the build system if there are new files, so the presence of the +new header file in the ``src/EXTRA-COMMAND`` folder and the enabling of the +EXTRA-COMMAND package will trigger LAMMPS to include the new command style +when it is (re-)compiled. The "// clang-format" format comments are needed +so that running :ref:`clang-format ` on the file will not +insert unwanted blanks which would break the ``CommandStyle`` macro. + +The third part of the header file is the actual class definition of the +``GetURL`` class. This has the custom constructor and the ``command()`` +method implemented by this command style. For the constructor there is +nothing to do but to pass the ``lmp`` pointer to the base class. Since the +``command()`` method is labeled "virtual" in the base class, it must be +given the "override" property. + +.. code-block:: c++ + + #ifndef LMP_GETURL_H + #define LMP_GETURL_H + + #include "command.h" + + namespace LAMMPS_NS { + + class GetURL : public Command { + public: + GetURL(class LAMMPS *lmp) : Command(lmp) {}; + void command(int, char **) override; + }; + } // namespace LAMMPS_NS + #endif + #endif + +The "override" property helps to detect unexpected mismatches because +compilation will stop with an error in case the signature of a function +is changed in the base class without also changing it in all derived +classes. + +Implementation file +""""""""""""""""""" + +We move on to the implementation of the ``GetURL`` class in the +``geturl.cpp`` file. This file also starts with a LAMMPS copyright and +license header. Below that notice is typically the space where comments may +be added with additional information about this specific file, the +author(s), affiliation(s), and email address(es). This way the contributing +author(s) can be easily contacted, when there are questions about the +implementation later. Since the file(s) may be around for a long time, it +is beneficial to use some kind of "permanent" email address, if possible. + +.. code-block:: c++ + + /* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + + /* ---------------------------------------------------------------------- + Contributing authors: Axel Kohlmeyer (Temple U), + ------------------------------------------------------------------------- */ + + #include "geturl.h" + + #include "comm.h" + #include "error.h" + + #if defined(LAMMPS_CURL) + #include + #endif + + using namespace LAMMPS_NS; + +The second section of the implementation file has various include +statements. The include file for the class header has to come first, +then a couple of LAMMPS classes (sorted alphabetically) followed by a +block of system headers and others, if needed. Note the standardized +C++ notation for headers of C-library functions (``cmath`` instead of +``math.h``). The final statement of this segment imports the +``LAMMPS_NS::`` namespace globally for this file. This way, all LAMMPS +specific functions and classes do not have to be prefixed with +``LAMMPS_NS::``. + +The command() function (required) +""""""""""""""""""""""""""""""""" + +Since the required custom constructor is trivial and implemented in the +header, there is only one function that must be implemented for a command +style and that is the ``command()`` function. + +.. code-block:: c++ + + void GetURL::command(int narg, char **arg) + { + #if !defined(LAMMPS_CURL) + error->all(FLERR, "LAMMPS has not been compiled with libcurl support"); + #else + if (narg < 1) utils::missing_cmd_args(FLERR, "geturl", error); + int verify = 1; + int overwrite = 1; + int verbose = 0; + + // process arguments + + std::string url = arg[0]; + + // sanity check + + if ((url.find(':') == std::string::npos) || (url.find('/') == std::string::npos)) + error->all(FLERR, "URL '{}' is not a supported URL", url); + + std::string output = url.substr(url.find_last_of('/') + 1); + if (output.empty()) error->all(FLERR, "URL '{}' must end in a file string", url); + + int iarg = 1; + while (iarg < narg) { + if (strcmp(arg[iarg], "output") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl output", error); + output = arg[iarg + 1]; + ++iarg; + } else if (strcmp(arg[iarg], "overwrite") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl overwrite", error); + overwrite = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else if (strcmp(arg[iarg], "verify") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verify", error); + verify = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else if (strcmp(arg[iarg], "verbose") == 0) { + if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "geturl verbose", error); + verbose = utils::logical(FLERR, arg[iarg + 1], false, lmp); + ++iarg; + } else { + error->all(FLERR, "Unknown geturl keyword: {}", arg[iarg]); + } + ++iarg; + } + +.. code-block:: c++ + + // only download files from rank 0 + + if (comm->me != 0) return; + + if (!overwrite && platform::file_is_readable(output)) return; + + // open output file for writing + + FILE *out = fopen(output.c_str(), "wb"); + if (!out) + error->all(FLERR, "Cannot open output file {} for writing: {}", output, utils::getsyserror()); + +.. code-block:: c++ + + // initialize curl and perform download + + CURL *curl; + curl_global_init(CURL_GLOBAL_DEFAULT); + curl = curl_easy_init(); + if (curl) { + (void) curl_easy_setopt(curl, CURLOPT_URL, url.c_str()); + (void) curl_easy_setopt(curl, CURLOPT_WRITEDATA, (void *) out); + (void) curl_easy_setopt(curl, CURLOPT_FILETIME, 1L); + (void) curl_easy_setopt(curl, CURLOPT_FAILONERROR, 1L); + if (verbose && screen) { + (void) curl_easy_setopt(curl, CURLOPT_VERBOSE, 1L); + (void) curl_easy_setopt(curl, CURLOPT_STDERR, (void *) screen); + } + if (!verify) { + (void) curl_easy_setopt(curl, CURLOPT_SSL_VERIFYPEER, 0L); + (void) curl_easy_setopt(curl, CURLOPT_SSL_VERIFYHOST, 0L); + } + auto res = curl_easy_perform(curl); + if (res != CURLE_OK) { + long response = 0L; + curl_easy_getinfo(curl, CURLINFO_RESPONSE_CODE, &response); + error->one(FLERR, "Download of {} failed with: {} {}", output, curl_easy_strerror(res), + response); + } + curl_easy_cleanup(curl); + } + curl_global_cleanup(); + fclose(out); + #endif + } diff --git a/doc/src/Developer_write_pair.rst b/doc/src/Developer_write_pair.rst index 1433effc54..5d5e081042 100644 --- a/doc/src/Developer_write_pair.rst +++ b/doc/src/Developer_write_pair.rst @@ -160,7 +160,7 @@ message and before the include guards for the class definition: #endif -This block of between ``#ifdef PAIR_CLASS`` and ``#else`` will be +This block between ``#ifdef PAIR_CLASS`` and ``#else`` will be included by the ``Force`` class in ``force.cpp`` to build a map of "factory functions" that will create an instance of these classes and return a pointer to it. The map connects the name of the pair style, From 7d93460717109a3837bda12860ddec800e59c4a4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Sep 2024 08:23:29 -0400 Subject: [PATCH 21/41] add commented example for implementing a command style --- doc/src/Developer_write_command.rst | 46 +++++++++++++++++---- doc/utils/sphinx-config/false_positives.txt | 1 + 2 files changed, 39 insertions(+), 8 deletions(-) diff --git a/doc/src/Developer_write_command.rst b/doc/src/Developer_write_command.rst index 15142b2dfd..16ac2092f6 100644 --- a/doc/src/Developer_write_command.rst +++ b/doc/src/Developer_write_command.rst @@ -72,7 +72,7 @@ LAMMPS build process, if it is not found locally. The ``target_compile_definitions()`` function added the define ``-DLAMMPS_CURL`` to the compilation flags when compiling objects for the LAMMPS library. This allows to always compile the :doc:`geturl command `, but use -preprocessing to compile in the interface to *libcurl* only when it is +pre-processing to compile in the interface to *libcurl* only when it is present and usable and otherwise stop with an error message about the unavailability of *libcurl* to execute the functionality of the command. @@ -205,13 +205,13 @@ is beneficial to use some kind of "permanent" email address, if possible. using namespace LAMMPS_NS; The second section of the implementation file has various include -statements. The include file for the class header has to come first, -then a couple of LAMMPS classes (sorted alphabetically) followed by a -block of system headers and others, if needed. Note the standardized -C++ notation for headers of C-library functions (``cmath`` instead of -``math.h``). The final statement of this segment imports the -``LAMMPS_NS::`` namespace globally for this file. This way, all LAMMPS -specific functions and classes do not have to be prefixed with +statements. The include file for the class header has to come first, then a +couple of LAMMPS classes (sorted alphabetically) followed by the header for +the *libcurl* interface. This is wrapped into an ``#ifdef`` block so that +LAMMPS will compile this file without error when the *libcurl* header is not +available and thus the define not set. The final statement of this segment +imports the ``LAMMPS_NS::`` namespace globally for this file. This way, all +LAMMPS specific functions and classes do not have to be prefixed with ``LAMMPS_NS::``. The command() function (required) @@ -233,6 +233,13 @@ style and that is the ``command()`` function. int overwrite = 1; int verbose = 0; +This first part also has the ``#ifdef`` block depending on the LAMMPS_CURL +define. This way the command will simply print an error, if *libcurl* is +not available but will not fail to compile. Furthermore, it sets the +defaults for the following optional arguments. + +.. code-block:: c++ + // process arguments std::string url = arg[0]; @@ -245,6 +252,12 @@ style and that is the ``command()`` function. std::string output = url.substr(url.find_last_of('/') + 1); if (output.empty()) error->all(FLERR, "URL '{}' must end in a file string", url); +This block stores the positional, i.e. non-optional argument of the URL to +be downloaded and adds a couple of sanity checks on the string to make sure it is +a valid URL. Also it derives the default name of the output file from the URL. + +.. code-block:: c++ + int iarg = 1; while (iarg < narg) { if (strcmp(arg[iarg], "output") == 0) { @@ -269,6 +282,9 @@ style and that is the ``command()`` function. ++iarg; } +This block parses the optional arguments following the URL and stops with an +error if there are arguments missing or an unknown argument is encountered. + .. code-block:: c++ // only download files from rank 0 @@ -283,6 +299,10 @@ style and that is the ``command()`` function. if (!out) error->all(FLERR, "Cannot open output file {} for writing: {}", output, utils::getsyserror()); +Here all MPI ranks other than 0 will return, so that the URL download will +only happen from a single MPI rank. For that rank the output file is opened +for writing using the C library function ``fopen()``. + .. code-block:: c++ // initialize curl and perform download @@ -311,8 +331,18 @@ style and that is the ``command()`` function. response); } curl_easy_cleanup(curl); + +This block now implements the actual URL download with the selected options +via the "easy" interface of *libcurl*. For the details of what these +function calls do, please have a look at the `*libcurl documentation +`_. + + .. code-block:: c++ + } curl_global_cleanup(); fclose(out); #endif } + +Finally, the previously opened file is closed and the command is complete. diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index cfbddbe5f6..4ee25ffc12 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1539,6 +1539,7 @@ idx ie ielement ieni +ifdef ifdefs iff ifort From 26af8878c932aeaa24310118213a459a732e2e4a Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 Sep 2024 11:13:35 -0600 Subject: [PATCH 22/41] More general fix --- src/KOKKOS/fix_shake_kokkos.cpp | 11 ----------- src/KOKKOS/fix_shake_kokkos.h | 1 - src/KOKKOS/verlet_kokkos.cpp | 5 ++++- 3 files changed, 4 insertions(+), 13 deletions(-) diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp index 4602546579..47f932d8f2 100644 --- a/src/KOKKOS/fix_shake_kokkos.cpp +++ b/src/KOKKOS/fix_shake_kokkos.cpp @@ -172,17 +172,6 @@ void FixShakeKokkos::init() k_angle_distance.sync(); } -/* ---------------------------------------------------------------------- - SHAKE as pre-integrator constraint -------------------------------------------------------------------------- */ - -template -void FixShakeKokkos::setup(int vflag) -{ - FixShake::setup(vflag); - atomKK->sync(Host,F_MASK); -} - /* ---------------------------------------------------------------------- run setup for minimization. ------------------------------------------------------------------------- */ diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h index 519db18b5f..31a6c340be 100644 --- a/src/KOKKOS/fix_shake_kokkos.h +++ b/src/KOKKOS/fix_shake_kokkos.h @@ -52,7 +52,6 @@ class FixShakeKokkos : public FixShake, public KokkosBase { FixShakeKokkos(class LAMMPS *, int, char **); ~FixShakeKokkos() override; void init() override; - void setup(int) override; void min_setup(int) override; void pre_neighbor() override; void post_force(int) override; diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp index 858df5df6c..d839362aa5 100644 --- a/src/KOKKOS/verlet_kokkos.cpp +++ b/src/KOKKOS/verlet_kokkos.cpp @@ -162,8 +162,10 @@ void VerletKokkos::setup(int flag) lmp->kokkos->auto_sync = 0; modify->setup(vflag); - output->setup(flag); lmp->kokkos->auto_sync = 1; + + atomKK->sync(Host,ALL_MASK); + output->setup(flag); update->setupflag = 0; } @@ -252,6 +254,7 @@ void VerletKokkos::setup_minimal(int flag) lmp->kokkos->auto_sync = 0; modify->setup(vflag); lmp->kokkos->auto_sync = 1; + update->setupflag = 0; } From 9e8a1f473400fc6d32b3d31cd54c39cab315ced4 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Wed, 4 Sep 2024 11:15:59 -0600 Subject: [PATCH 23/41] Remove comment --- src/KOKKOS/fft3d_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 42020e2247..defccd337f 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -629,7 +629,7 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl // and scaling normalization #if defined(FFT_KOKKOS_MKL_GPU) - sycl::queue queue = LMPDeviceType().sycl_queue(); // is this the correct queue? + sycl::queue queue = LMPDeviceType().sycl_queue(); plan->desc_fast = new descriptor_t (nfast); plan->desc_fast->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nfast); From 37e6f3ef212b359cb3711ea8e9ac22aa16a22e72 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 23 Aug 2024 13:45:46 -0600 Subject: [PATCH 24/41] kspace: add NVPL FFT support --- cmake/Modules/Packages/KOKKOS.cmake | 10 +++++----- cmake/Modules/Packages/KSPACE.cmake | 6 +++++- src/KOKKOS/fft3d_kokkos.cpp | 19 +++++++++++-------- src/KOKKOS/fft3d_kokkos.h | 2 +- src/KOKKOS/fftdata_kokkos.h | 16 +++++++++++++++- src/KSPACE/fft3d.cpp | 28 ++++++++++++++-------------- src/KSPACE/fft3d.h | 11 ++++++++++- src/info.cpp | 4 ++++ 8 files changed, 65 insertions(+), 31 deletions(-) diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake index 3776d18a3e..980b0595e7 100644 --- a/cmake/Modules/Packages/KOKKOS.cmake +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -127,7 +127,7 @@ if(PKG_KSPACE) ${KOKKOS_PKG_SOURCES_DIR}/grid3d_kokkos.cpp ${KOKKOS_PKG_SOURCES_DIR}/remap_kokkos.cpp) set(FFT_KOKKOS "KISS" CACHE STRING "FFT library for Kokkos-enabled KSPACE package") - set(FFT_KOKKOS_VALUES KISS FFTW3 MKL HIPFFT CUFFT) + set(FFT_KOKKOS_VALUES KISS FFTW3 MKL NVPL HIPFFT CUFFT) set_property(CACHE FFT_KOKKOS PROPERTY STRINGS ${FFT_KOKKOS_VALUES}) validate_option(FFT_KOKKOS FFT_KOKKOS_VALUES) string(TOUPPER ${FFT_KOKKOS} FFT_KOKKOS) @@ -137,10 +137,8 @@ if(PKG_KSPACE) message(FATAL_ERROR "The CUDA backend of Kokkos requires either KISS FFT or CUFFT.") elseif(FFT_KOKKOS STREQUAL "KISS") message(WARNING "Using KISS FFT with the CUDA backend of Kokkos may be sub-optimal.") - target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_KISS) elseif(FFT_KOKKOS STREQUAL "CUFFT") find_package(CUDAToolkit REQUIRED) - target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_CUFFT) target_link_libraries(lammps PRIVATE CUDA::cufft) endif() elseif(Kokkos_ENABLE_HIP) @@ -148,14 +146,16 @@ if(PKG_KSPACE) message(FATAL_ERROR "The HIP backend of Kokkos requires either KISS FFT or HIPFFT.") elseif(FFT_KOKKOS STREQUAL "KISS") message(WARNING "Using KISS FFT with the HIP backend of Kokkos may be sub-optimal.") - target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_KISS) elseif(FFT_KOKKOS STREQUAL "HIPFFT") include(DetectHIPInstallation) find_package(hipfft REQUIRED) - target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_HIPFFT) target_link_libraries(lammps PRIVATE hip::hipfft) endif() + elseif(FFT_KOKKOS STREQUAL "NVPL") + find_package(nvpl_fft REQUIRED) + target_link_libraries(lammps PRIVATE nvpl::fftw) endif() + target_compile_definitions(lammps PRIVATE -DFFT_KOKKOS_${FFT_KOKKOS}) endif() if(PKG_ML-IAP) diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake index 1fdd898144..3801140fe0 100644 --- a/cmake/Modules/Packages/KSPACE.cmake +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -10,7 +10,7 @@ if(${FFTW}_FOUND) else() set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") endif() -set(FFT_VALUES KISS FFTW3 MKL) +set(FFT_VALUES KISS FFTW3 MKL NVPL) set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) validate_option(FFT FFT_VALUES) string(TOUPPER ${FFT} FFT) @@ -41,6 +41,10 @@ elseif(FFT STREQUAL "MKL") target_compile_definitions(lammps PRIVATE -DFFT_MKL_THREADS) endif() target_link_libraries(lammps PRIVATE MKL::MKL) +elseif(FFT STREQUAL "NVPL") + find_package(nvpl_fft REQUIRED) + target_compile_definitions(lammps PRIVATE -DFFT_NVPL) + target_link_libraries(lammps PRIVATE nvpl::fftw) else() # last option is KISSFFT target_compile_definitions(lammps PRIVATE -DFFT_KISS) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index 9d5347f173..687c7dc4e8 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -50,6 +50,9 @@ FFT3dKokkos::FFT3dKokkos(LAMMPS *lmp, MPI_Comm comm, int nfast, int #elif defined(FFT_KOKKOS_FFTW3) if (ngpus > 0 && execution_space == Device) lmp->error->all(FLERR,"Cannot use the FFTW library with Kokkos on GPUs"); +#elif defined(FFT_KOKKOS_NVPL) + if (ngpus > 0 && execution_space == Device) + lmp->error->all(FLERR,"Cannot use the NVPL FFT library with Kokkos on GPUs"); #elif defined(FFT_KOKKOS_CUFFT) if (ngpus > 0 && execution_space == Host) lmp->error->all(FLERR,"Cannot use the cuFFT library with Kokkos on the host CPUs"); @@ -151,7 +154,7 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const int &i) const { -#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_CUFFT) || defined(FFT_KOKKOS_HIPFFT) +#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_CUFFT) || defined(FFT_KOKKOS_HIPFFT) || defined(FFT_KOKKOS_NVPL) FFT_SCALAR* out_ptr = (FFT_SCALAR *)(d_out.data()+i); *(out_ptr++) *= norm; *(out_ptr++) *= norm; @@ -226,7 +229,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, DftiComputeForward(plan->handle_fast,d_data.data()); else DftiComputeBackward(plan->handle_fast,d_data.data()); - #elif defined(FFT_KOKKOS_FFTW3) + #elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) if (flag == 1) FFTW_API(execute_dft)(plan->plan_fast_forward,(FFT_KOKKOS_DATA*)d_data.data(),(FFT_KOKKOS_DATA*)d_data.data()); else @@ -272,7 +275,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, DftiComputeForward(plan->handle_mid,d_data.data()); else DftiComputeBackward(plan->handle_mid,d_data.data()); - #elif defined(FFT_KOKKOS_FFTW3) + #elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) if (flag == 1) FFTW_API(execute_dft)(plan->plan_mid_forward,(FFT_KOKKOS_DATA*)d_data.data(),(FFT_KOKKOS_DATA*)d_data.data()); else @@ -316,7 +319,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, DftiComputeForward(plan->handle_slow,d_data.data()); else DftiComputeBackward(plan->handle_slow,d_data.data()); - #elif defined(FFT_KOKKOS_FFTW3) + #elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) if (flag == 1) FFTW_API(execute_dft)(plan->plan_slow_forward,(FFT_KOKKOS_DATA*)d_data.data(),(FFT_KOKKOS_DATA*)d_data.data()); else @@ -647,7 +650,7 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl #endif DftiCommitDescriptor(plan->handle_slow); -#elif defined(FFT_KOKKOS_FFTW3) +#elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) #if defined (FFT_KOKKOS_FFTW_THREADS) if (nthreads > 1) { @@ -786,7 +789,7 @@ void FFT3dKokkos::fft_3d_destroy_plan_kokkos(struct fft_plan_3d_kokk DftiFreeDescriptor(&(plan->handle_fast)); DftiFreeDescriptor(&(plan->handle_mid)); DftiFreeDescriptor(&(plan->handle_slow)); -#elif defined(FFT_KOKKOS_FFTW3) +#elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) FFTW_API(destroy_plan)(plan->plan_slow_forward); FFTW_API(destroy_plan)(plan->plan_slow_backward); FFTW_API(destroy_plan)(plan->plan_mid_forward); @@ -857,7 +860,7 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ // fftw3 and Dfti in MKL encode the number of transforms // into the plan, so we cannot operate on a smaller data set -#if defined(FFT_KOKKOS_MKL) || defined(FFT_KOKKOS_FFTW3) +#if defined(FFT_KOKKOS_MKL) || defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) if ((total1 > nsize) || (total2 > nsize) || (total3 > nsize)) return; #endif @@ -878,7 +881,7 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ DftiComputeBackward(plan->handle_mid,d_data.data()); DftiComputeBackward(plan->handle_slow,d_data.data()); } -#elif defined(FFT_KOKKOS_FFTW3) +#elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) if (flag == -1) { FFTW_API(execute_dft)(plan->plan_fast_forward,(FFT_KOKKOS_DATA*)d_data.data(),(FFT_KOKKOS_DATA*)d_data.data()); FFTW_API(execute_dft)(plan->plan_mid_forward,(FFT_KOKKOS_DATA*)d_data.data(),(FFT_KOKKOS_DATA*)d_data.data()); diff --git a/src/KOKKOS/fft3d_kokkos.h b/src/KOKKOS/fft3d_kokkos.h index 48b0fd76de..dd771ef6c8 100644 --- a/src/KOKKOS/fft3d_kokkos.h +++ b/src/KOKKOS/fft3d_kokkos.h @@ -49,7 +49,7 @@ struct fft_plan_3d_kokkos { DFTI_DESCRIPTOR *handle_fast; DFTI_DESCRIPTOR *handle_mid; DFTI_DESCRIPTOR *handle_slow; -#elif defined(FFT_KOKKOS_FFTW3) +#elif defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) FFTW_API(plan) plan_fast_forward; FFTW_API(plan) plan_fast_backward; FFTW_API(plan) plan_mid_forward; diff --git a/src/KOKKOS/fftdata_kokkos.h b/src/KOKKOS/fftdata_kokkos.h index 0cb59f49cb..88016aa7cf 100644 --- a/src/KOKKOS/fftdata_kokkos.h +++ b/src/KOKKOS/fftdata_kokkos.h @@ -60,6 +60,9 @@ # if defined(FFT_KOKKOS_FFTW3) # undef FFT_KOKKOS_FFTW3 # endif +# if defined(FFT_KOKKOS_NVPL) +# undef FFT_KOKKOS_NVPL +# endif # if defined(FFT_KOKKOS_MKL) # undef FFT_KOKKOS_MKL # endif @@ -85,6 +88,8 @@ #define LMP_FFT_KOKKOS_LIB "FFTW3" #elif defined(FFT_KOKKOS_MKL) #define LMP_FFT_KOKKOS_LIB "MKL FFT" +#elif defined(FFT_KOKKOS_NVPL) +#define LMP_FFT_KOKKOS_LIB "NVPL FFT" #else #define LMP_FFT_KOKKOS_LIB "KISS FFT" #endif @@ -108,6 +113,15 @@ typedef fftw_complex FFT_KOKKOS_DATA; #define FFTW_API(function) fftw_ ## function #endif +#elif defined(FFT_KOKKOS_NVPL) + #include "nvpl_fftw.h" + #if defined(FFT_SINGLE) + typedef fftwf_complex FFT_KOKKOS_DATA; + #define FFTW_API(function) fftwf_ ## function + #else + typedef fftw_complex FFT_KOKKOS_DATA; + #define FFTW_API(function) fftw_ ## function + #endif #elif defined(FFT_KOKKOS_CUFFT) #include "cufft.h" #if defined(FFT_SINGLE) @@ -146,7 +160,7 @@ #endif // (double[2]*) is not a 1D pointer -#if defined(FFT_KOKKOS_FFTW3) +#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_NVPL) typedef FFT_SCALAR* FFT_KOKKOS_DATA_POINTER; #else typedef FFT_KOKKOS_DATA* FFT_KOKKOS_DATA_POINTER; diff --git a/src/KSPACE/fft3d.cpp b/src/KSPACE/fft3d.cpp index a9956f4397..9ee798b50d 100644 --- a/src/KSPACE/fft3d.cpp +++ b/src/KSPACE/fft3d.cpp @@ -72,14 +72,14 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan) { FFT_SCALAR norm; -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) FFT_SCALAR *out_ptr; #endif FFT_DATA *data,*copy; // system specific constants -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) FFTW_API(plan) theplan; #else // nothing to do for other FFTs @@ -105,7 +105,7 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan) DftiComputeForward(plan->handle_fast,data); else DftiComputeBackward(plan->handle_fast,data); -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) if (flag == 1) theplan=plan->plan_fast_forward; else @@ -139,7 +139,7 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan) DftiComputeForward(plan->handle_mid,data); else DftiComputeBackward(plan->handle_mid,data); -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) if (flag == 1) theplan=plan->plan_mid_forward; else @@ -173,7 +173,7 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan) DftiComputeForward(plan->handle_slow,data); else DftiComputeBackward(plan->handle_slow,data); -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) if (flag == 1) theplan=plan->plan_slow_forward; else @@ -203,11 +203,11 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan) if (flag == -1 && plan->scaled) { norm = plan->norm; const int num = plan->normnum; -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) out_ptr = (FFT_SCALAR *)out; #endif for (int i = 0; i < num; i++) { -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) *(out_ptr++) *= norm; *(out_ptr++) *= norm; #elif defined(FFT_MKL) @@ -515,7 +515,7 @@ struct fft_plan_3d *fft_3d_create_plan( #endif DftiCommitDescriptor(plan->handle_slow); -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) #if defined(FFT_FFTW_THREADS) if (nthreads > 1) { FFTW_API(init_threads)(); @@ -613,7 +613,7 @@ void fft_3d_destroy_plan(struct fft_plan_3d *plan) DftiFreeDescriptor(&(plan->handle_fast)); DftiFreeDescriptor(&(plan->handle_mid)); DftiFreeDescriptor(&(plan->handle_slow)); -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) FFTW_API(destroy_plan)(plan->plan_slow_forward); FFTW_API(destroy_plan)(plan->plan_slow_backward); FFTW_API(destroy_plan)(plan->plan_mid_forward); @@ -714,7 +714,7 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan) { int i,num; FFT_SCALAR norm; -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) FFT_SCALAR *data_ptr; #endif @@ -733,7 +733,7 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan) // fftw3 and Dfti in MKL encode the number of transforms // into the plan, so we cannot operate on a smaller data set -#if defined(FFT_MKL) || defined(FFT_FFTW3) +#if defined(FFT_MKL) || defined(FFT_FFTW3) || defined(FFT_NVPL) if ((total1 > nsize) || (total2 > nsize) || (total3 > nsize)) return; #endif @@ -754,7 +754,7 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan) DftiComputeBackward(plan->handle_mid,data); DftiComputeBackward(plan->handle_slow,data); } -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) FFTW_API(plan) theplan; if (flag == 1) theplan=plan->plan_fast_forward; @@ -795,11 +795,11 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan) if (flag == -1 && plan->scaled) { norm = plan->norm; num = MIN(plan->normnum,nsize); -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) data_ptr = (FFT_SCALAR *)data; #endif for (i = 0; i < num; i++) { -#if defined(FFT_FFTW3) +#if defined(FFT_FFTW3) || defined(FFT_NVPL) *(data_ptr++) *= norm; *(data_ptr++) *= norm; #elif defined(FFT_MKL) diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h index f4ddeebc4d..34b9c3d4fc 100644 --- a/src/KSPACE/fft3d.h +++ b/src/KSPACE/fft3d.h @@ -31,6 +31,10 @@ typedef MKL_Complex8 FFT_DATA; typedef fftwf_complex FFT_DATA; #define FFTW_API(function) fftwf_##function +#elif defined(FFT_NVPL) +#include "nvpl_fftw.h" +typedef fftwf_complex FFT_DATA; +#define FFTW_API(function) fftwf_##function #else /* use a stripped down version of kiss fft as default fft */ @@ -64,6 +68,11 @@ typedef MKL_Complex16 FFT_DATA; typedef fftw_complex FFT_DATA; #define FFTW_API(function) fftw_##function +#elif defined(FFT_NVPL) +#include "nvpl_fftw.h" +typedef fftw_complex FFT_DATA; +#define FFTW_API(function) fftw_##function + #else /* use a stripped down version of kiss fft as default fft */ @@ -108,7 +117,7 @@ struct fft_plan_3d { DFTI_DESCRIPTOR *handle_fast; DFTI_DESCRIPTOR *handle_mid; DFTI_DESCRIPTOR *handle_slow; -#elif defined(FFT_FFTW3) +#elif defined(FFT_FFTW3) || defined(FFT_NVPL) FFTW_API(plan) plan_fast_forward; FFTW_API(plan) plan_fast_backward; FFTW_API(plan) plan_mid_forward; diff --git a/src/info.cpp b/src/info.cpp index 98ed06f498..9122280550 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1316,6 +1316,8 @@ std::string Info::get_fft_info() #else fft_info += "FFT library = MKL\n"; #endif +#elif defined(FFT_NVPL) + fft_info += "FFT library = NVPL\n"; #elif defined(FFT_FFTW3) #if defined(FFT_FFTW_THREADS) fft_info += "FFT library = FFTW3 with threads\n"; @@ -1338,6 +1340,8 @@ std::string Info::get_fft_info() #else fft_info += "KOKKOS FFT library = FFTW3\n"; #endif +#elif defined(FFT_KOKKOS_NVPL) + fft_info += "KOKKOS FFT library = NVPL\n"; #elif defined(FFT_KOKKOS_MKL) #if defined(FFT_KOKKOS_MKL_THREADS) fft_info += "KOKKOS FFT library = MKL with threads\n"; From 18514f404f826a573bba0baa3e5d2f3b637d38ef Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 4 Sep 2024 11:59:01 -0600 Subject: [PATCH 25/41] docs: mentiond build options for NVPL FFT --- doc/src/Build_settings.rst | 20 +++++++++++++++----- 1 file changed, 15 insertions(+), 5 deletions(-) diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 9d31f6b431..e5ebfa0027 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -67,9 +67,9 @@ libraries and better pipelining for packing and communication. .. code-block:: bash - -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, - # else KISS - -D FFT_KOKKOS=value # FFTW3 or MKL or KISS or CUFFT or HIPFFT, + -D FFT=value # FFTW3 or MKL or NVPL or KISS, + # default is FFTW3 if found, else KISS + -D FFT_KOKKOS=value # FFTW3 or MKL or NVPL or KISS or CUFFT or HIPFFT, # default is KISS -D FFT_SINGLE=value # yes or no (default), no = double precision -D FFT_PACK=value # array (default) or pointer or memcpy @@ -103,6 +103,8 @@ libraries and better pipelining for packing and communication. -D FFT_HEFFTE_BACKEND=value # FFTW or MKL or empty/undefined for the stock # heFFTe back end -D Heffte_ROOT=path # path to an existing heFFTe installation + -D nvpl_fft_INCLUDE_DIR=path # path to NVPL FFT include files + -D nvpl_fft_LIBRARY_DIR=path # path to NVPL FFT libraries .. note:: @@ -121,9 +123,9 @@ libraries and better pipelining for packing and communication. .. code-block:: make FFT_INC = -DFFT_ # where is KISS (default), FFTW3, - # FFTW (same as FFTW3), or MKL + # FFTW (same as FFTW3), NVPL, or MKL FFT_INC = -DFFT_KOKKOS_ # where is KISS (default), FFTW3, - # FFTW (same as FFTW3), MKL, CUFFT, or HIPFFT + # FFTW (same as FFTW3), MKL, NVPL, CUFFT, or HIPFFT FFT_INC = -DFFT_SINGLE # do not specify for double precision FFT_INC = -DFFT_FFTW_THREADS # enable using threaded FFTW3 libraries FFT_INC = -DFFT_MKL_THREADS # enable using threaded FFTs with MKL libraries @@ -165,6 +167,10 @@ libraries and better pipelining for packing and communication. # MKL with automatic runtime selection of interface libs FFT_LIB = -lmkl_rt + # threaded NVPL FFT + FFT_LIB = -lnvpl_fftw + + As with CMake, you do not need to set paths in ``FFT_INC`` or ``FFT_PATH``, if the compiler can find the FFT header and library files in its default search path. You must specify ``FFT_LIB`` @@ -218,6 +224,10 @@ The Intel MKL math library is part of the Intel compiler suite. It can be used with the Intel or GNU compiler (see the ``FFT_LIB`` setting above). +The NVIDIA Performance Libraries (NVPL) FFT library is optimized for NVIDIA +Grace Armv9.0 architecture. You can download it from +`https://docs.nvidia.com/nvpl/`_. + The cuFFT and hipFFT FFT libraries are packaged with NVIDIA's CUDA and AMD's HIP installations, respectively. These FFT libraries require the Kokkos acceleration package to be enabled and the Kokkos back end to be From 29cd430da6b8da20ae9b10685866f17bbcb9931c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 4 Sep 2024 23:09:10 -0400 Subject: [PATCH 26/41] no longer need the warnings module since the deprecated functions were removed --- python/lammps/numpy_wrapper.py | 1 - 1 file changed, 1 deletion(-) diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index a980a972fd..add4268b52 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -16,7 +16,6 @@ # Written by Richard Berger ################################################################################ -import warnings from ctypes import POINTER, c_void_p, c_char_p, c_double, c_int, c_int32, c_int64, cast From e3ced6d26fab730e340da5bb92bf0448e123109f Mon Sep 17 00:00:00 2001 From: cjknight Date: Wed, 4 Sep 2024 23:44:44 -0500 Subject: [PATCH 27/41] docs --- doc/src/Build_extras.rst | 38 ++++++++++++++++++++++++++++++++------ doc/src/Build_settings.rst | 12 +++++++++--- doc/src/Howto_cmake.rst | 2 +- 3 files changed, 42 insertions(+), 10 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 1dd64b3160..a7c22493a3 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -751,14 +751,27 @@ This list was last updated for version 4.3.0 of the Kokkos library. platform-appropriate vendor library: rocFFT on AMD GPUs or cuFFT on NVIDIA GPUs. - To simplify compilation, five preset files are included in the + For Intel GPUs using SYCL, set these variables: + + .. code-block:: bash + + -D Kokkos_ARCH_HOSTARCH=yes # HOSTARCH = HOST from list above + -D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above + -D Kokkos_ENABLE_SYCL=yes + -D Kokkos_ENABLE_OPENMP=yes + -D FFT_KOKKOS=MKL_GPU + + This will enable FFTs on the GPU using the oneMKL library. + + To simplify compilation, six preset files are included in the ``cmake/presets`` folder, ``kokkos-serial.cmake``, ``kokkos-openmp.cmake``, ``kokkos-cuda.cmake``, - ``kokkos-hip.cmake``, and ``kokkos-sycl.cmake``. They will enable - the KOKKOS package and enable some hardware choices. For GPU - support those preset files must be customized to match the - hardware used. So to compile with CUDA device parallelization with - some common packages enabled, you can do the following: + ``kokkos-hip.cmake``, ``kokkos-sycl-nvidia.cmake``, and + ``kokkos-sycl-intel.cmake``. They will enable the KOKKOS + package and enable some hardware choices. For GPU support those + preset files must be customized to match the hardware used. So + to compile with CUDA device parallelization with some common + packages enabled, you can do the following: .. code-block:: bash @@ -830,6 +843,19 @@ This list was last updated for version 4.3.0 of the Kokkos library. FFT_INC = -DFFT_HIPFFT # enable use of hipFFT (optional) FFT_LIB = -lhipfft # link to hipFFT library + For Intel GPUs using SYCL: + + .. code-block:: make + + KOKKOS_DEVICES = SYCL + KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is + # hosting the GPU + # GPUARCH = GPU from list above + FFT_INC = -DFFT_KOKKOS_MKL_GPU # enable use of hipFFT (optional) + # link to hipFFT library + FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread + -mkl_core -ltbb + Advanced KOKKOS compilation settings ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 9d31f6b431..a1a900a385 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -69,7 +69,7 @@ libraries and better pipelining for packing and communication. -D FFT=value # FFTW3 or MKL or KISS, default is FFTW3 if found, # else KISS - -D FFT_KOKKOS=value # FFTW3 or MKL or KISS or CUFFT or HIPFFT, + -D FFT_KOKKOS=value # FFTW3 or MKL or KISS or CUFFT or HIPFFT or MKL_GPU, # default is KISS -D FFT_SINGLE=value # yes or no (default), no = double precision -D FFT_PACK=value # array (default) or pointer or memcpy @@ -123,7 +123,8 @@ libraries and better pipelining for packing and communication. FFT_INC = -DFFT_ # where is KISS (default), FFTW3, # FFTW (same as FFTW3), or MKL FFT_INC = -DFFT_KOKKOS_ # where is KISS (default), FFTW3, - # FFTW (same as FFTW3), MKL, CUFFT, or HIPFFT + # FFTW (same as FFTW3), MKL, CUFFT, HIPFFT + # or MKL_GPU FFT_INC = -DFFT_SINGLE # do not specify for double precision FFT_INC = -DFFT_FFTW_THREADS # enable using threaded FFTW3 libraries FFT_INC = -DFFT_MKL_THREADS # enable using threaded FFTs with MKL libraries @@ -141,6 +142,9 @@ libraries and better pipelining for packing and communication. # cuFFT either precision FFT_LIB = -lcufft + # MKL_GPU either precision + FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -lmkl_core -ltbb + # FFTW3 double precision FFT_LIB = -lfftw3 @@ -221,7 +225,9 @@ above). The cuFFT and hipFFT FFT libraries are packaged with NVIDIA's CUDA and AMD's HIP installations, respectively. These FFT libraries require the Kokkos acceleration package to be enabled and the Kokkos back end to be -GPU-resident (i.e., HIP or CUDA). +GPU-resident (i.e., HIP or CUDA). Similarly, GPU offload of FFTs on +Intel GPUs with oneMKL currently requires the Kokkos acceleration +package to be enabled with the SYCL backend. Performing 3d FFTs in parallel can be time-consuming due to data access and required communication. This cost can be reduced by performing diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 55e5b171a6..43aa519293 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -348,7 +348,7 @@ Some common LAMMPS specific variables * - ``FFT`` - select which FFT library to use: ``FFTW3``, ``MKL``, ``KISS`` (default, unless FFTW3 is found) * - ``FFT_KOKKOS`` - - select which FFT library to use in Kokkos-enabled styles: ``FFTW3``, ``MKL``, ``HIPFFT``, ``CUFFT``, ``KISS`` (default) + - select which FFT library to use in Kokkos-enabled styles: ``FFTW3``, ``MKL``, ``HIPFFT``, ``CUFFT``, ``MKL_GPU``, ``KISS`` (default) * - ``FFT_SINGLE`` - select whether to use single precision FFTs (default: ``off``) * - ``WITH_JPEG`` From 04ff7b47369d63616929fe1c269d49935c4d0269 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 Sep 2024 04:18:23 -0400 Subject: [PATCH 28/41] add missing import --- python/lammps/core.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index 6eba38b1e6..249b4719e0 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -19,7 +19,8 @@ from __future__ import print_function import os import sys from ctypes import CDLL, POINTER, RTLD_GLOBAL, CFUNCTYPE, py_object, byref, cast, sizeof, \ - create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi + create_string_buffer, c_int, c_int32, c_int64, c_double, c_void_p, c_char_p, pythonapi, \ + pointer from os.path import dirname, abspath, join from inspect import getsourcefile From 5881a60f50991b3eba5105a96917a5892a85e641 Mon Sep 17 00:00:00 2001 From: Stan Moore Date: Thu, 5 Sep 2024 14:42:51 -0600 Subject: [PATCH 29/41] Revert change to fix shake that is no longer needed --- src/RIGID/fix_shake.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h index 2a629f6345..d02fdd784a 100644 --- a/src/RIGID/fix_shake.h +++ b/src/RIGID/fix_shake.h @@ -33,7 +33,7 @@ class FixShake : public Fix { ~FixShake() override; int setmask() override; void init() override; - virtual void setup(int) override; + void setup(int) override; void setup_pre_reverse(int, int) override; void min_setup(int) override; void pre_neighbor() override; From 03631aab00a2d43ef9d07d29dda4f32082788194 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 Sep 2024 21:46:32 -0400 Subject: [PATCH 30/41] whitespace and spelling fixes --- doc/src/Build_extras.rst | 9 ++++----- doc/src/Build_settings.rst | 8 ++++---- doc/utils/sphinx-config/false_positives.txt | 1 + src/KOKKOS/fft3d_kokkos.cpp | 14 +++++++------- 4 files changed, 16 insertions(+), 16 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index a7c22493a3..e6df3fb025 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -759,7 +759,7 @@ This list was last updated for version 4.3.0 of the Kokkos library. -D Kokkos_ARCH_GPUARCH=yes # GPUARCH = GPU from list above -D Kokkos_ENABLE_SYCL=yes -D Kokkos_ENABLE_OPENMP=yes - -D FFT_KOKKOS=MKL_GPU + -D FFT_KOKKOS=MKL_GPU This will enable FFTs on the GPU using the oneMKL library. @@ -851,10 +851,9 @@ This list was last updated for version 4.3.0 of the Kokkos library. KOKKOS_ARCH = HOSTARCH,GPUARCH # HOSTARCH = HOST from list above that is # hosting the GPU # GPUARCH = GPU from list above - FFT_INC = -DFFT_KOKKOS_MKL_GPU # enable use of hipFFT (optional) - # link to hipFFT library - FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread - -mkl_core -ltbb + FFT_INC = -DFFT_KOKKOS_MKL_GPU # enable use of oneMKL for Intel GPUs (optional) + # link to oneMKL FFT library + FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -mkl_core -ltbb Advanced KOKKOS compilation settings ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index a1a900a385..6db19c3379 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -124,7 +124,7 @@ libraries and better pipelining for packing and communication. # FFTW (same as FFTW3), or MKL FFT_INC = -DFFT_KOKKOS_ # where is KISS (default), FFTW3, # FFTW (same as FFTW3), MKL, CUFFT, HIPFFT - # or MKL_GPU + # or MKL_GPU FFT_INC = -DFFT_SINGLE # do not specify for double precision FFT_INC = -DFFT_FFTW_THREADS # enable using threaded FFTW3 libraries FFT_INC = -DFFT_MKL_THREADS # enable using threaded FFTs with MKL libraries @@ -142,8 +142,8 @@ libraries and better pipelining for packing and communication. # cuFFT either precision FFT_LIB = -lcufft - # MKL_GPU either precision - FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -lmkl_core -ltbb + # MKL_GPU either precision + FFT_LIB = -lmkl_sycl_dft -lmkl_intel_ilp64 -lmkl_tbb_thread -lmkl_core -ltbb # FFTW3 double precision FFT_LIB = -lfftw3 @@ -227,7 +227,7 @@ AMD's HIP installations, respectively. These FFT libraries require the Kokkos acceleration package to be enabled and the Kokkos back end to be GPU-resident (i.e., HIP or CUDA). Similarly, GPU offload of FFTs on Intel GPUs with oneMKL currently requires the Kokkos acceleration -package to be enabled with the SYCL backend. +package to be enabled with the SYCL back end. Performing 3d FFTs in parallel can be time-consuming due to data access and required communication. This cost can be reduced by performing diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index cfbddbe5f6..44659030ec 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2725,6 +2725,7 @@ OMP oneAPI onebody onelevel +oneMKL oneway onlysalt ons diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index defccd337f..2f678f1af3 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -223,7 +223,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, total = plan->total1; length = plan->length1; - + #if defined(FFT_KOKKOS_MKL_GPU) if (flag == 1) oneapi::mkl::dft::compute_forward(*(plan->desc_fast), (FFT_SCALAR*)d_data.data()); @@ -274,7 +274,7 @@ void FFT3dKokkos::fft_3d_kokkos(typename FFT_AT::t_FFT_DATA_1d d_in, total = plan->total2; length = plan->length2; - + #if defined(FFT_KOKKOS_MKL_GPU) if (flag == 1) oneapi::mkl::dft::compute_forward(*(plan->desc_mid), (FFT_SCALAR*)d_data.data()); @@ -630,25 +630,25 @@ struct fft_plan_3d_kokkos* FFT3dKokkos::fft_3d_create_pl #if defined(FFT_KOKKOS_MKL_GPU) sycl::queue queue = LMPDeviceType().sycl_queue(); - + plan->desc_fast = new descriptor_t (nfast); plan->desc_fast->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total1/nfast); plan->desc_fast->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, plan->length1); plan->desc_fast->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, plan->length1); plan->desc_fast->commit(queue); - + plan->desc_mid = new descriptor_t (nmid); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total2/nmid); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, plan->length2); plan->desc_mid->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, plan->length2); plan->desc_mid->commit(queue); - + plan->desc_slow = new descriptor_t (nslow); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::NUMBER_OF_TRANSFORMS, plan->total3/nslow); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::FWD_DISTANCE, plan->length3); plan->desc_slow->set_value(oneapi::mkl::dft::config_param::BWD_DISTANCE, plan->length3); plan->desc_slow->commit(queue); - + #elif defined(FFT_KOKKOS_MKL) DftiCreateDescriptor( &(plan->handle_fast), FFT_KOKKOS_MKL_PREC, DFTI_COMPLEX, 1, (MKL_LONG)nfast); @@ -910,7 +910,7 @@ void FFT3dKokkos::fft_3d_1d_only_kokkos(typename FFT_AT::t_FFT_DATA_ // perform 1d FFTs in each of 3 dimensions // data is just an array of 0.0 - + #if defined(FFT_KOKKOS_MKL_GPU) if (flag == -1) { oneapi::mkl::dft::compute_forward(*(plan->desc_fast), (FFT_SCALAR*)d_data.data()); From d67e0e6a4168e7a60350e82d4c6ac7bcb7122728 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 Sep 2024 21:47:35 -0400 Subject: [PATCH 31/41] consolidate spelling --- doc/src/Build_extras.rst | 6 ++++-- doc/utils/sphinx-config/false_positives.txt | 1 - 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index 1dd64b3160..6af3b28dc8 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -7,6 +7,8 @@ in addition to .. list-table:: :align: center :header-rows: 1 + :widths: 50 50 + :width: 80% * - CMake build - Traditional make @@ -115,7 +117,7 @@ GPU package To build with this package, you must choose options for precision and which GPU hardware to build for. The GPU package currently supports -three different types of backends: OpenCL, CUDA and HIP. +three different types of back ends: OpenCL, CUDA and HIP. CMake build ^^^^^^^^^^^ @@ -205,7 +207,7 @@ necessary for ``hipcc`` and the linker to work correctly. .. versionadded:: 3Aug2022 Using the CHIP-SPV implementation of HIP is supported. It allows one to -run HIP code on Intel GPUs via the OpenCL or Level Zero backends. To use +run HIP code on Intel GPUs via the OpenCL or Level Zero back ends. To use CHIP-SPV, you must set ``-DHIP_USE_DEVICE_SORT=OFF`` in your CMake command line as CHIP-SPV does not yet support hipCUB. As of Summer 2022, the use of HIP for Intel GPUs is experimental. You should only use this diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 4ee25ffc12..c4164d9f1d 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -215,7 +215,6 @@ ba Babadi Babaei backcolor -backends Baczewski Bagchi Bagi From 360fdabc19b67e89906f6a27cbfd9acfcd16264b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 Sep 2024 23:05:25 -0400 Subject: [PATCH 32/41] small clarification --- doc/src/Howto_pylammps.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/doc/src/Howto_pylammps.rst b/doc/src/Howto_pylammps.rst index 5ef3248e1d..645434bbab 100644 --- a/doc/src/Howto_pylammps.rst +++ b/doc/src/Howto_pylammps.rst @@ -39,16 +39,18 @@ lammps.lammps * interface modeled after the LAMMPS :ref:`C language library interface API ` * requires knowledge of how LAMMPS internally works (C pointers, etc) * full support for running Python with MPI using `mpi4py `_ +* no overhead from creating a more Python-like interface lammps.PyLammps """"""""""""""" -* higher-level abstraction built on *top* of original :py:class:`ctypes based interface ` +* higher-level abstraction built on *top* of the original :py:class:`ctypes based interface ` * manipulation of Python objects * communication with LAMMPS is hidden from API user * shorter, more concise Python * better IPython integration, designed for quick prototyping * designed for serial execution +* additional overhead from capturing and parsing the LAMMPS screen output Quick Start ----------- From 3e2f929f3196534207210c80135dbc2370e31868 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 5 Sep 2024 23:22:04 -0400 Subject: [PATCH 33/41] must call Error::all() from all MPI ranks. --- src/MC/fix_charge_regulation.cpp | 2 +- src/MC/fix_gcmc.cpp | 4 ++-- src/MC/fix_widom.cpp | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp index cd035781c8..ddf14f6804 100644 --- a/src/MC/fix_charge_regulation.cpp +++ b/src/MC/fix_charge_regulation.cpp @@ -218,7 +218,7 @@ void FixChargeRegulation::init() { int flagall = flag; MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world); - if (flagall && comm->me == 0) + if (flagall) error->all(FLERR, "fix charge/regulation cannot exchange " "individual atoms (ions) belonging to a molecule"); } diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index e0f1cd243b..8fb778207b 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -564,7 +564,7 @@ void FixGCMC::init() if (molecule[i]) flag = 1; int flagall; MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); - if (flagall && comm->me == 0) + if (flagall) error->all(FLERR, "Fix gcmc cannot exchange individual atoms belonging to a molecule"); } @@ -579,7 +579,7 @@ void FixGCMC::init() if (molecule[i] == 0) flag = 1; int flagall; MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); - if (flagall && comm->me == 0) + if (flagall) error->all(FLERR, "All mol IDs should be set for fix gcmc group atoms"); } diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp index 2c76050430..c72beb5051 100644 --- a/src/MC/fix_widom.cpp +++ b/src/MC/fix_widom.cpp @@ -356,7 +356,7 @@ void FixWidom::init() if (molecule[i] == 0) flag = 1; int flagall; MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); - if (flagall && comm->me == 0) + if (flagall) error->all(FLERR, "All mol IDs should be set for fix widom group atoms"); } From 4554c0367b47676b84c639f9178c0a5215c3e4eb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 07:24:07 -0400 Subject: [PATCH 34/41] use memcpy() instead of strncpy() to avoid issues with adding a terminal zero and array boundaries --- tools/msi2lmp/src/GetParameters.c | 120 ++++++++++++++---------------- tools/msi2lmp/src/MakeLists.c | 4 +- tools/msi2lmp/src/SearchAndFill.c | 4 +- tools/msi2lmp/src/msi2lmp.c | 4 + tools/msi2lmp/src/msi2lmp.h | 2 +- 5 files changed, 66 insertions(+), 68 deletions(-) diff --git a/tools/msi2lmp/src/GetParameters.c b/tools/msi2lmp/src/GetParameters.c index 921e37491f..b7796de939 100644 --- a/tools/msi2lmp/src/GetParameters.c +++ b/tools/msi2lmp/src/GetParameters.c @@ -44,7 +44,7 @@ void GetParameters() for (i=0; i < no_atom_types; i++) { backwards = -1; - strncpy(potential_types[0],atomtypes[i].potential,5); + memcpy(potential_types[0],atomtypes[i].potential,5); k = find_match(1,potential_types,ff_atomtypes,&backwards); if (k < 0) { printf(" Unable to find mass for %s\n",atomtypes[i].potential); @@ -63,7 +63,7 @@ void GetParameters() for (i=0; i < no_atom_types; i++) { backwards = 0; for (j=0; j < 2; j++) atomtypes[i].params[j] = 0.0; - strncpy(potential_types[0],atomtypes[i].potential,5); + memcpy(potential_types[0],atomtypes[i].potential,5); k = find_match(1,potential_types,ff_vdw,&backwards); if (k < 0) { get_equivs(1,potential_types,equiv_types); @@ -101,7 +101,7 @@ void GetParameters() printf("\n Atom Types, Masses and VDW Parameters\n"); for (i=0; i < no_atom_types; i++) { printf(" %3s %8.4f %8.4f %8.4f\n", - atomtypes[i].potential,atomtypes[i].mass, atomtypes[i].params[0],atomtypes[i].params[1]); + atomtypes[i].potential,atomtypes[i].mass,atomtypes[i].params[0],atomtypes[i].params[1]); } } @@ -115,8 +115,7 @@ void GetParameters() backwards = 0; for (j=0; j < 4; j++) bondtypes[i].params[j] = 0.0; for (j=0; j < 2; j++) - strncpy(potential_types[j], - atomtypes[bondtypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[bondtypes[i].types[j]].potential,5); k = find_match(2,potential_types,ff_bond,&backwards); if (k < 0) { get_equivs(2,potential_types,equiv_types); @@ -172,7 +171,7 @@ void GetParameters() backwards = 0; for (j=0; j < 4; j++) angletypes[i].params[j] = 0.0; for (j=0; j < 3; j++) - strncpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[angletypes[i].types[j]].potential,5); k = find_match(3,potential_types,ff_ang,&backwards); if (k < 0) { get_equivs(3,potential_types,equiv_types); @@ -295,8 +294,7 @@ void GetParameters() for (j=0; j < 6; j++) dihedraltypes[i].params[j] = 0.0; for (j=0; j < 4; j++) - strncpy(potential_types[j], - atomtypes[dihedraltypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[dihedraltypes[i].types[j]].potential,5); backwards = 0; k = find_match(4,potential_types,ff_tor,&backwards); @@ -614,8 +612,7 @@ void GetParameters() for (i=0; i < no_oop_types; i++) { for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0; for (j=0; j < 4; j++) - strncpy(potential_types[j], - atomtypes[ooptypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[ooptypes[i].types[j]].potential,5); k = find_improper_body_data(potential_types,ff_oop,&rearrange); if (k < 0) { @@ -658,8 +655,7 @@ void GetParameters() for (j=0; j < 3; j++) ooptypes[i].params[j] = 0.0; for (j=0; j < 4; j++) - strncpy(potential_types[j], - atomtypes[ooptypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[ooptypes[i].types[j]].potential,5); k = find_trigonal_body_data(potential_types,ff_oop); if (k < 0) { get_equivs(5,potential_types,equiv_types); @@ -715,8 +711,7 @@ void GetParameters() for (j=0; j < 6; j++) ooptypes[i].angleangle_params[j] = 0.0; for (j=0; j < 4; j++) - strncpy(potential_types[j], - atomtypes[ooptypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[ooptypes[i].types[j]].potential,5); tabc = get_t0(ooptypes[i].types[0], @@ -763,8 +758,7 @@ void GetParameters() for (i=0; i < no_angleangle_types; i++) { for (j=0; j < 6; j++) angleangletypes[i].params[j] = 0.0; for (j=0; j < 4; j++) - strncpy(potential_types[j], - atomtypes[angleangletypes[i].types[j]].potential,5); + memcpy(potential_types[j],atomtypes[angleangletypes[i].types[j]].potential,5); tabc = get_t0(angleangletypes[i].types[0], angleangletypes[i].types[1], @@ -841,44 +835,44 @@ int find_improper_body_data(char types1[][5],struct FrcFieldItem item, /* a b d c */ *rearrange_ptr = 1; - strncpy(mirror_types[0],types1[0],5); - strncpy(mirror_types[1],types1[1],5); - strncpy(mirror_types[2],types1[3],5); - strncpy(mirror_types[3],types1[2],5); + memcpy(mirror_types[0],types1[0],5); + memcpy(mirror_types[1],types1[1],5); + memcpy(mirror_types[2],types1[3],5); + memcpy(mirror_types[3],types1[2],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* d b a c */ *rearrange_ptr = 2; - strncpy(mirror_types[0],types1[3],5); - strncpy(mirror_types[2],types1[0],5); - strncpy(mirror_types[3],types1[2],5); + memcpy(mirror_types[0],types1[3],5); + memcpy(mirror_types[2],types1[0],5); + memcpy(mirror_types[3],types1[2],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* d b c a */ *rearrange_ptr = 3; - strncpy(mirror_types[2],types1[2],5); - strncpy(mirror_types[3],types1[0],5); + memcpy(mirror_types[2],types1[2],5); + memcpy(mirror_types[3],types1[0],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* c b a d */ *rearrange_ptr = 4; - strncpy(mirror_types[0],types1[2],5); - strncpy(mirror_types[2],types1[0],5); - strncpy(mirror_types[3],types1[3],5); + memcpy(mirror_types[0],types1[2],5); + memcpy(mirror_types[2],types1[0],5); + memcpy(mirror_types[3],types1[3],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* c b d a */ *rearrange_ptr = 5; - strncpy(mirror_types[2],types1[3],5); - strncpy(mirror_types[3],types1[0],5); + memcpy(mirror_types[2],types1[3],5); + memcpy(mirror_types[3],types1[0],5); k = find_match(4,mirror_types,item,&backwards); return k; } @@ -973,39 +967,39 @@ int find_trigonal_body_data(char types1[][5],struct FrcFieldItem item) /* a b d c */ - strncpy(mirror_types[0],types1[0],5); - strncpy(mirror_types[1],types1[1],5); - strncpy(mirror_types[2],types1[3],5); - strncpy(mirror_types[3],types1[2],5); + memcpy(mirror_types[0],types1[0],5); + memcpy(mirror_types[1],types1[1],5); + memcpy(mirror_types[2],types1[3],5); + memcpy(mirror_types[3],types1[2],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* d b a c */ - strncpy(mirror_types[0],types1[3],5); - strncpy(mirror_types[2],types1[0],5); - strncpy(mirror_types[3],types1[2],5); + memcpy(mirror_types[0],types1[3],5); + memcpy(mirror_types[2],types1[0],5); + memcpy(mirror_types[3],types1[2],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* d b c a */ - strncpy(mirror_types[2],types1[2],5); - strncpy(mirror_types[3],types1[0],5); + memcpy(mirror_types[2],types1[2],5); + memcpy(mirror_types[3],types1[0],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* c b a d */ - strncpy(mirror_types[0],types1[2],5); - strncpy(mirror_types[2],types1[0],5); - strncpy(mirror_types[3],types1[3],5); + memcpy(mirror_types[0],types1[2],5); + memcpy(mirror_types[2],types1[0],5); + memcpy(mirror_types[3],types1[3],5); k = find_match(4,mirror_types,item,&backwards); if (k >= 0) return k; /* c b d a */ - strncpy(mirror_types[2],types1[3],5); - strncpy(mirror_types[3],types1[0],5); + memcpy(mirror_types[2],types1[3],5); + memcpy(mirror_types[3],types1[0],5); k = find_match(4,mirror_types,item,&backwards); return k; } @@ -1015,41 +1009,41 @@ int find_angleangle_data(char types1[][5],struct FrcFieldItem item,int kloc[3]) int k,backwards = -1; char mirror_types[4][5]; - strncpy(mirror_types[1],types1[1],5); + memcpy(mirror_types[1],types1[1],5); /* go for first parameter a b c d or d b c a */ k = find_match(4,types1,item,&backwards); if (k < 0) { - strncpy(mirror_types[0],types1[3],5); - strncpy(mirror_types[2],types1[2],5); - strncpy(mirror_types[3],types1[0],5); + memcpy(mirror_types[0],types1[3],5); + memcpy(mirror_types[2],types1[2],5); + memcpy(mirror_types[3],types1[0],5); k = find_match(4,mirror_types,item,&backwards); } kloc[0] = k; /* go for second parameter d b a c or c b a d */ - strncpy(mirror_types[0],types1[3],5); - strncpy(mirror_types[2],types1[0],5); - strncpy(mirror_types[3],types1[2],5); + memcpy(mirror_types[0],types1[3],5); + memcpy(mirror_types[2],types1[0],5); + memcpy(mirror_types[3],types1[2],5); k = find_match(4,mirror_types,item,&backwards); if (k < 0) { - strncpy(mirror_types[0],types1[2],5); - strncpy(mirror_types[3],types1[3],5); + memcpy(mirror_types[0],types1[2],5); + memcpy(mirror_types[3],types1[3],5); k = find_match(4,mirror_types,item,&backwards); } kloc[1] = k; /* go for third parameter a b d c or c b d a */ - strncpy(mirror_types[0],types1[0],5); - strncpy(mirror_types[2],types1[3],5); - strncpy(mirror_types[3],types1[2],5); + memcpy(mirror_types[0],types1[0],5); + memcpy(mirror_types[2],types1[3],5); + memcpy(mirror_types[3],types1[2],5); k = find_match(4,mirror_types,item,&backwards); if (k < 0) { - strncpy(mirror_types[0],types1[2],5); - strncpy(mirror_types[3],types1[0],5); + memcpy(mirror_types[0],types1[2],5); + memcpy(mirror_types[3],types1[0],5); k = find_match(4,mirror_types,item,&backwards); } kloc[2] = k; @@ -1250,25 +1244,25 @@ void get_equivs(int ic,char potential_types[][5],char equiv_types[][5]) switch (ic) { case 1: k = find_equiv_type(potential_types[0]); - if (k > -1) strncpy(equiv_types[0],equivalence.data[k].ff_types[1],5); + if (k > -1) memcpy(equiv_types[0],equivalence.data[k].ff_types[1],5); break; case 2: for (i=0; i < 2; i++) { k = find_equiv_type(potential_types[i]); - if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[2],5); + if (k > -1) memcpy(equiv_types[i],equivalence.data[k].ff_types[2],5); } break; case 3: for (i=0; i < 3; i++) { k = find_equiv_type(potential_types[i]); - if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[3],5); + if (k > -1) memcpy(equiv_types[i],equivalence.data[k].ff_types[3],5); } break; case 4: for (i=0; i < 4; i++) { k = find_equiv_type(potential_types[i]); - if (k > -1) strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5); + if (k > -1) memcpy(equiv_types[i],equivalence.data[k].ff_types[4],5); } break; @@ -1276,7 +1270,7 @@ void get_equivs(int ic,char potential_types[][5],char equiv_types[][5]) for (i=0; i < 4; i++) { k = find_equiv_type(potential_types[i]); if (k > -1) - strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5); + memcpy(equiv_types[i],equivalence.data[k].ff_types[5],5); } break; default: diff --git a/tools/msi2lmp/src/MakeLists.c b/tools/msi2lmp/src/MakeLists.c index 18b261a561..4f9a9f1548 100644 --- a/tools/msi2lmp/src/MakeLists.c +++ b/tools/msi2lmp/src/MakeLists.c @@ -476,7 +476,7 @@ void build_atomtypes_list() { int j,k,n,match,atom_type=0; - strncpy(atomtypes[0].potential,atoms[0].potential,5); + memcpy(atomtypes[0].potential,atoms[0].potential,5); atoms[0].type = 0; atomtypes[0].no_connect = atoms[0].no_connect; @@ -497,7 +497,7 @@ void build_atomtypes_list() if (match == 0) { atom_type = n; atomtypes[n].no_connect = atoms[j].no_connect; - strncpy(atomtypes[n++].potential,atoms[j].potential,5); + memcpy(atomtypes[n++].potential,atoms[j].potential,5); } if (n >= MAX_ATOM_TYPES) { fprintf(stderr,"Too many atom types (> 100) - error\n"); diff --git a/tools/msi2lmp/src/SearchAndFill.c b/tools/msi2lmp/src/SearchAndFill.c index 35de0c81fe..a26554aeaa 100644 --- a/tools/msi2lmp/src/SearchAndFill.c +++ b/tools/msi2lmp/src/SearchAndFill.c @@ -212,7 +212,7 @@ void SearchAndFill(struct FrcFieldItem *item) item->data[replace].ver = version; item->data[replace].ref = reference; for (i=0; i < item->number_of_members; i++) { - strncpy(item->data[replace].ff_types[i],atom_types[i],5); + memcpy(item->data[replace].ff_types[i],atom_types[i],5); } for (i=0; i < item->number_of_parameters; i++) { item->data[replace].ff_param[i] = parameters[i]; @@ -230,7 +230,7 @@ void SearchAndFill(struct FrcFieldItem *item) item->data[ctr].ver = version; item->data[ctr].ref = reference; for (i=0; i < item->number_of_members; i++) { - strncpy(item->data[ctr].ff_types[i],atom_types[i],5); + memcpy(item->data[ctr].ff_types[i],atom_types[i],5); } for (i=0; i < item->number_of_parameters; i++) { item->data[ctr].ff_param[i] = parameters[i]; diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c index 68aaf566b2..8228fd0f7f 100644 --- a/tools/msi2lmp/src/msi2lmp.c +++ b/tools/msi2lmp/src/msi2lmp.c @@ -2,6 +2,10 @@ * * msi2lmp.exe * +* v3.9.11 AK - Replace call to strncpy() with memcpy() when copying atom type strings +* to avoid problems with fixed array sizes +* - update tests for newer LAMMPS versions +* * v3.9.10 AK - Substitute UTF-8 characters in .frc files with known ASCII equivalents * - add help message output * diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h index 3e1de85cbe..ca745bdc6e 100644 --- a/tools/msi2lmp/src/msi2lmp.h +++ b/tools/msi2lmp/src/msi2lmp.h @@ -36,7 +36,7 @@ #include /* IWYU pragma: export */ -#define MSI2LMP_VERSION "v3.9.10 / 10 Mar 2023" +#define MSI2LMP_VERSION "v3.9.11 / 6 Sep 2024" #define PI_180 0.01745329251994329576 From 683643c2489189b3b8600ba62658092b9d48d396 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 07:25:01 -0400 Subject: [PATCH 35/41] sort lists of bonds, angles, dihedrals and impropers by atom IDs before comparing --- tools/msi2lmp/test/data-compare.pl | 115 ++++++++++++++++++++++++++++- 1 file changed, 114 insertions(+), 1 deletion(-) diff --git a/tools/msi2lmp/test/data-compare.pl b/tools/msi2lmp/test/data-compare.pl index 7411f2a017..38bbed051d 100755 --- a/tools/msi2lmp/test/data-compare.pl +++ b/tools/msi2lmp/test/data-compare.pl @@ -2,11 +2,12 @@ # Tool to validate and compare two LAMMPS data files # with "inexact" floating point comparisons # July 2013 by Axel Kohlmeyer +# last update September 2024 by Axel Kohlmeyer use strict; use warnings; -my $version = 'v0.3'; +my $version = 'v0.4'; # delta for floating point comparisons. my $small = 1.0e-4; @@ -596,6 +597,26 @@ sub read_data { last; } + # apply sort + if ($data->{nbonds} > 1) { + my ($did_swap, $num) = (1, $data->{nbonds}); + while ($did_swap) { + $did_swap = 0; + for ($i=0; $i < $num-1; ++$i) { + $j = $i+1; + if (($data->{bond1}[$i] > $data->{bond1}[$j]) + or (($data->{bond1}[$i] == $data->{bond1}[$j]) + and ($data->{bond2}[$i] > $data->{bond2}[$j]))) { + $did_swap = 1; + my @tmp = ($data->{bondt}[$i], $data->{bond1}[$i], $data->{bond2}[$i]); + ($data->{bondt}[$i], $data->{bond1}[$i], $data->{bond2}[$i]) = + ($data->{bondt}[$j], $data->{bond1}[$j], $data->{bond2}[$j]); + ($data->{bondt}[$j], $data->{bond1}[$j], $data->{bond2}[$j]) = @tmp; + } + } + --$num; + } + } } elsif ($1 eq "Angles") { $data->{anglet} = []; $data->{angle1} = []; @@ -638,6 +659,33 @@ sub read_data { last; } + # apply sort + if ($data->{nangles} > 1) { + my ($did_swap, $num) = (1, $data->{nangles}); + while ($did_swap) { + $did_swap = 0; + for ($i=0; $i < $num-1; ++$i) { + $j = $i+1; + if (($data->{angle1}[$i] > $data->{angle1}[$j]) + or (($data->{angle1}[$i] == $data->{angle1}[$j]) + and ($data->{angle2}[$i] > $data->{angle2}[$j])) + or (($data->{angle1}[$i] == $data->{angle1}[$j]) + and ($data->{angle2}[$i] == $data->{angle2}[$j]) + and ($data->{angle3}[$i] > $data->{angle3}[$j]))) { + $did_swap = 1; + my @tmp = ($data->{anglet}[$i], $data->{angle1}[$i], + $data->{angle2}[$i], $data->{angle3}[$i]); + ($data->{anglet}[$i], $data->{angle1}[$i], + $data->{angle2}[$i], $data->{angle3}[$i]) = + ($data->{anglet}[$j], $data->{angle1}[$j], + $data->{angle2}[$j], $data->{angle3}[$j]); + ($data->{anglet}[$j], $data->{angle1}[$j], + $data->{angle2}[$j], $data->{angle3}[$j]) = @tmp; + } + } + --$num; + } + } } elsif ($1 eq "Dihedrals") { $data->{dihedralt} = []; $data->{dihedral1} = []; @@ -684,6 +732,38 @@ sub read_data { last; } + # apply sort + if ($data->{ndihedrals} > 1) { + my ($did_swap, $num) = (1, $data->{ndihedrals}); + while ($did_swap) { + $did_swap = 0; + for ($i=0; $i < $num-1; ++$i) { + $j = $i+1; + if (($data->{dihedral1}[$i] > $data->{dihedral1}[$j]) + or (($data->{dihedral1}[$i] == $data->{dihedral1}[$j]) + and ($data->{dihedral2}[$i] > $data->{dihedral2}[$j])) + or (($data->{dihedral1}[$i] == $data->{dihedral1}[$j]) + and ($data->{dihedral2}[$i] == $data->{dihedral2}[$j]) + and ($data->{dihedral3}[$i] > $data->{dihedral3}[$j])) + or (($data->{dihedral1}[$i] == $data->{dihedral1}[$j]) + and ($data->{dihedral2}[$i] == $data->{dihedral2}[$j]) + and ($data->{dihedral3}[$i] == $data->{dihedral3}[$j]) + and ($data->{dihedral4}[$i] > $data->{dihedral4}[$j]))) { + $did_swap = 1; + my @tmp = ($data->{dihedralt}[$i], $data->{dihedral1}[$i], + $data->{dihedral2}[$i], $data->{dihedral3}[$i], + $data->{dihedral4}[$i]); + ($data->{dihedralt}[$i], $data->{dihedral1}[$i], $data->{dihedral2}[$i], + $data->{dihedral3}[$i], $data->{dihedral4}[$i]) = + ($data->{dihedralt}[$j], $data->{dihedral1}[$j], + $data->{dihedral2}[$j], $data->{dihedral3}[$j], $data->{dihedral4}[$j]); + ($data->{dihedralt}[$j], $data->{dihedral1}[$j], $data->{dihedral2}[$j], + $data->{dihedral3}[$j], $data->{dihedral4}[$j]) = @tmp; + } + } + --$num; + } + } } elsif ($1 eq "Impropers") { $data->{impropert} = []; $data->{improper1} = []; @@ -730,6 +810,39 @@ sub read_data { last; } + # apply sort + if ($data->{nimpropers} > 1) { + my ($did_swap, $num) = (1, $data->{nimpropers}); + while ($did_swap) { + $did_swap = 0; + for ($i=0; $i < $num-1; ++$i) { + $j = $i+1; + if (($data->{improper1}[$i] > $data->{improper1}[$j]) + or (($data->{improper1}[$i] == $data->{improper1}[$j]) + and ($data->{improper2}[$i] > $data->{improper2}[$j])) + or (($data->{improper1}[$i] == $data->{improper1}[$j]) + and ($data->{improper2}[$i] == $data->{improper2}[$j]) + and ($data->{improper3}[$i] > $data->{improper3}[$j])) + or (($data->{improper1}[$i] == $data->{improper1}[$j]) + and ($data->{improper2}[$i] == $data->{improper2}[$j]) + and ($data->{improper3}[$i] == $data->{improper3}[$j]) + and ($data->{improper4}[$i] > $data->{improper4}[$j]))) { + $did_swap = 1; + my @tmp = ($data->{impropert}[$i], $data->{improper1}[$i], + $data->{improper2}[$i], $data->{improper3}[$i], + $data->{improper4}[$i]); + ($data->{impropert}[$i], $data->{improper1}[$i], $data->{improper2}[$i], + $data->{improper3}[$i], $data->{improper4}[$i]) = + ($data->{impropert}[$j], $data->{improper1}[$j], + $data->{improper2}[$j], $data->{improper3}[$j], $data->{improper4}[$j]); + ($data->{impropert}[$j], $data->{improper1}[$j], $data->{improper2}[$j], + $data->{improper3}[$j], $data->{improper4}[$j]) = @tmp; + } + } + --$num; + } + } + } else { die "Bad data: $_"; } From 93de00f6498c5998fa74e5a216b2e601ddc52fe3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 07:25:52 -0400 Subject: [PATCH 36/41] move kspace style definition after reading the data file to comply with needs of recent LAMMPS versions --- tools/msi2lmp/test/in.PyAC_bulk-clayff | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/msi2lmp/test/in.PyAC_bulk-clayff b/tools/msi2lmp/test/in.PyAC_bulk-clayff index 1c6663a679..923891b920 100644 --- a/tools/msi2lmp/test/in.PyAC_bulk-clayff +++ b/tools/msi2lmp/test/in.PyAC_bulk-clayff @@ -5,9 +5,9 @@ atom_style full pair_style lj/cut/coul/long 15.0 pair_modify mix geometric bond_style harmonic -kspace_style pppm 1.0e-5 read_data PyAC_bulk-clayff.data +kspace_style pppm 1.0e-5 thermo_style multi minimize 0.0 0.0 100 1000 From 513fc95f81b593a00f1ff1cd84dae1f9c9276cce Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 07:30:50 -0400 Subject: [PATCH 37/41] update msi2lmp manpage --- doc/msi2lmp.1 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/msi2lmp.1 b/doc/msi2lmp.1 index 5cb0754e4f..075e25e3b9 100644 --- a/doc/msi2lmp.1 +++ b/doc/msi2lmp.1 @@ -1,4 +1,4 @@ -.TH MSI2LMP "1" "v3.9.10" "2023-03-10" +.TH MSI2LMP "1" "v3.9.11" "2024-09-06" .SH NAME .B MSI2LMP \- Converter for Materials Studio files to LAMMPS @@ -101,7 +101,7 @@ msi2lmp decane -c 0 -f oplsaa .SH COPYRIGHT -© 2003--2022 Sandia Corporation +© 2003--2024 Sandia Corporation This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as From f179f2a80dc5280e3b9ffe964115cb564bc4b2aa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 07:32:19 -0400 Subject: [PATCH 38/41] update a few reference data files for current LAMMPS --- .../test/reference/PyAC_bulk-clayff.data | 708 +-- .../test/reference/PyAC_bulk-clayff.data2 | 5388 ++++++++--------- .../test/reference/ethane-oplsaa.data2 | 42 +- tools/msi2lmp/test/runtests.sh | 4 +- 4 files changed, 3071 insertions(+), 3071 deletions(-) diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data index 6b6602d69d..0a304ea296 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data @@ -1,4 +1,4 @@ -LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff +LAMMPS data file. msi2lmp v3.9.10 / 10 Mar 2023 / CGCMM for PyAC_bulk-clayff 1280 atoms 128 bonds @@ -11,7 +11,7 @@ LAMMPS data file. msi2lmp v3.9.8 / 06 Oct 2016 / CGCMM for PyAC_bulk-clayff -10.320000000 10.320000000 xlo xhi -17.931646038 17.931646038 ylo yhi - -9.196614681 9.196614681 zlo zhi + -9.189871922 9.189871922 zlo zhi 0.225338675 -3.393877748 -0.363656523 xy xz yz Masses @@ -676,27 +676,27 @@ Atoms # full 638 1 3 -1.050000 -0.590722660 -5.885450799 -3.293650032 1 1 0 # ob 639 1 3 -1.050000 0.277898824 -8.390728187 -3.055632561 1 1 0 # ob 640 1 5 0.425000 -4.694842406 -6.184112754 -1.194847627 1 1 0 # ho - 641 1 1 1.575000 0.889889112 1.315464043 9.189872068 0 0 0 # ao - 642 1 2 2.100000 5.101961261 9.067732250 -6.523590700 0 0 1 # st - 643 1 2 2.100000 5.138292081 3.048848378 -6.517157818 0 0 1 # st - 644 1 3 -1.050000 4.852463935 0.176965538 -8.141927041 0 0 1 # ob - 645 1 3 -1.050000 5.291802919 2.921349398 -8.139170101 0 0 1 # ob - 646 1 4 -0.950000 2.692063605 1.889886595 -8.209932150 0 0 1 # oh - 647 1 3 -1.050000 1.366795516 3.605171499 -5.905112111 0 0 1 # ob - 648 1 3 -1.050000 4.839493963 1.584366125 -5.909707262 0 0 1 # ob - 649 1 3 -1.050000 3.970872479 4.089643514 -6.147724732 0 0 1 # ob - 650 1 5 0.425000 3.783613862 1.883028080 -8.008509666 0 0 1 # ho - 651 1 1 1.575000 3.498056417 5.798375353 9.189872068 0 0 0 # ao - 652 1 2 2.100000 2.493793956 4.584820940 -6.523590700 0 0 1 # st - 653 1 2 2.100000 2.586459538 7.531759689 -6.517157818 0 0 1 # st - 654 1 3 -1.050000 2.300631392 4.659876849 -8.141927041 0 0 1 # ob - 655 1 3 -1.050000 2.739970376 7.404260709 -8.139170101 0 0 1 # ob - 656 1 4 -0.950000 5.300230909 6.372797905 -8.209932150 0 0 1 # oh - 657 1 3 -1.050000 3.974962821 8.088082810 -5.905112111 0 0 1 # ob - 658 1 3 -1.050000 2.287661420 6.067277436 -5.909707262 0 0 1 # ob - 659 1 3 -1.050000 1.419039936 8.572554825 -6.147724732 0 0 1 # ob - 660 1 5 0.425000 6.391781167 6.365939391 -8.008509666 0 0 1 # ho - 661 1 1 1.575000 0.932567998 7.286701985 9.189872068 0 0 0 # ao + 641 1 1 1.575000 4.283766860 1.679120566 -9.189871776 0 0 1 # ao + 642 1 2 2.100000 5.101961261 9.067732250 -6.510105182 0 0 1 # st + 643 1 2 2.100000 5.138292081 3.048848378 -6.503672300 0 0 1 # st + 644 1 3 -1.050000 4.852463935 0.176965538 -8.128441523 0 0 1 # ob + 645 1 3 -1.050000 5.291802919 2.921349398 -8.125684583 0 0 1 # ob + 646 1 4 -0.950000 2.692063605 1.889886595 -8.196446632 0 0 1 # oh + 647 1 3 -1.050000 1.366795516 3.605171499 -5.891626593 0 0 1 # ob + 648 1 3 -1.050000 4.839493963 1.584366125 -5.896221744 0 0 1 # ob + 649 1 3 -1.050000 3.970872479 4.089643514 -6.134239214 0 0 1 # ob + 650 1 5 0.425000 3.783613862 1.883028080 -7.995024148 0 0 1 # ho + 651 1 1 1.575000 6.891934165 6.162031876 -9.189871776 0 0 1 # ao + 652 1 2 2.100000 2.493793956 4.584820940 -6.510105182 0 0 1 # st + 653 1 2 2.100000 2.586459538 7.531759689 -6.503672300 0 0 1 # st + 654 1 3 -1.050000 2.300631392 4.659876849 -8.128441523 0 0 1 # ob + 655 1 3 -1.050000 2.739970376 7.404260709 -8.125684583 0 0 1 # ob + 656 1 4 -0.950000 5.300230909 6.372797905 -8.196446632 0 0 1 # oh + 657 1 3 -1.050000 3.974962821 8.088082810 -5.891626593 0 0 1 # ob + 658 1 3 -1.050000 2.287661420 6.067277436 -5.896221744 0 0 1 # ob + 659 1 3 -1.050000 1.419039936 8.572554825 -6.134239214 0 0 1 # ob + 660 1 5 0.425000 6.391781167 6.365939391 -7.995024148 0 0 1 # ho + 661 1 1 1.575000 4.326445746 7.650358508 -9.189871776 0 0 1 # ao 662 1 2 2.100000 0.114373597 -0.101909699 6.510105475 0 0 0 # st 663 1 2 2.100000 0.078042778 5.916974173 6.503672592 0 0 0 # st 664 1 3 -1.050000 0.363870923 8.788857013 8.128441816 0 0 0 # ob @@ -706,7 +706,7 @@ Atoms # full 668 1 3 -1.050000 0.376840895 7.381456426 5.896222036 0 0 0 # ob 669 1 3 -1.050000 1.245462379 4.876179037 6.134239507 0 0 0 # ob 670 1 5 0.425000 1.432720996 7.082794471 7.995024441 0 0 0 # ho - 671 1 1 1.575000 -1.675599307 2.803790675 9.189872068 0 0 0 # ao + 671 1 1 1.575000 1.718278441 3.167447198 -9.189871776 0 0 1 # ao 672 1 2 2.100000 2.722540902 4.381001611 6.510105475 0 0 0 # st 673 1 2 2.100000 2.629875320 1.434062862 6.503672592 0 0 0 # st 674 1 3 -1.050000 2.915703466 4.305945702 8.128441816 0 0 0 # ob @@ -716,27 +716,27 @@ Atoms # full 678 1 3 -1.050000 2.928673438 2.898545115 5.896222036 0 0 0 # ob 679 1 3 -1.050000 3.797294922 0.393267726 6.134239507 0 0 0 # ob 680 1 5 0.425000 -1.175446309 2.599883160 7.995024441 0 0 0 # ho - 681 1 1 1.575000 6.049888960 1.315464043 9.189872068 0 0 0 # ao - 682 1 2 2.100000 -10.378038892 9.067732250 -6.523590700 1 0 1 # st - 683 1 2 2.100000 -10.341708072 3.048848378 -6.517157818 1 0 1 # st - 684 1 3 -1.050000 10.012463782 0.176965538 -8.141927041 0 0 1 # ob - 685 1 3 -1.050000 -10.188197233 2.921349398 -8.139170101 1 0 1 # ob - 686 1 4 -0.950000 7.852063452 1.889886595 -8.209932150 0 0 1 # oh - 687 1 3 -1.050000 6.526795364 3.605171499 -5.905112111 0 0 1 # ob - 688 1 3 -1.050000 -10.640506189 1.584366125 -5.909707262 1 0 1 # ob - 689 1 3 -1.050000 9.130872326 4.089643514 -6.147724732 0 0 1 # ob - 690 1 5 0.425000 8.943613710 1.883028080 -8.008509666 0 0 1 # ho - 691 1 1 1.575000 -11.981943736 5.798375353 9.189872068 1 0 0 # ao - 692 1 2 2.100000 7.653793804 4.584820940 -6.523590700 0 0 1 # st - 693 1 2 2.100000 7.746459385 7.531759689 -6.517157818 0 0 1 # st - 694 1 3 -1.050000 7.460631240 4.659876849 -8.141927041 0 0 1 # ob - 695 1 3 -1.050000 7.899970224 7.404260709 -8.139170101 0 0 1 # ob - 696 1 4 -0.950000 -10.179769243 6.372797905 -8.209932150 1 0 1 # oh - 697 1 3 -1.050000 9.134962668 8.088082810 -5.905112111 0 0 1 # ob - 698 1 3 -1.050000 7.447661268 6.067277436 -5.909707262 0 0 1 # ob - 699 1 3 -1.050000 6.579039784 8.572554825 -6.147724732 0 0 1 # ob - 700 1 5 0.425000 -9.088218986 6.365939391 -8.008509666 1 0 1 # ho - 701 1 1 1.575000 6.092567845 7.286701985 9.189872068 0 0 0 # ao + 681 1 1 1.575000 9.443766708 1.679120566 -9.189871776 0 0 1 # ao + 682 1 2 2.100000 -10.378038892 9.067732250 -6.510105182 1 0 1 # st + 683 1 2 2.100000 -10.341708072 3.048848378 -6.503672300 1 0 1 # st + 684 1 3 -1.050000 10.012463782 0.176965538 -8.128441523 0 0 1 # ob + 685 1 3 -1.050000 -10.188197233 2.921349398 -8.125684583 1 0 1 # ob + 686 1 4 -0.950000 7.852063452 1.889886595 -8.196446632 0 0 1 # oh + 687 1 3 -1.050000 6.526795364 3.605171499 -5.891626593 0 0 1 # ob + 688 1 3 -1.050000 -10.640506189 1.584366125 -5.896221744 1 0 1 # ob + 689 1 3 -1.050000 9.130872326 4.089643514 -6.134239214 0 0 1 # ob + 690 1 5 0.425000 8.943613710 1.883028080 -7.995024148 0 0 1 # ho + 691 1 1 1.575000 -8.588065988 6.162031876 -9.189871776 1 0 1 # ao + 692 1 2 2.100000 7.653793804 4.584820940 -6.510105182 0 0 1 # st + 693 1 2 2.100000 7.746459385 7.531759689 -6.503672300 0 0 1 # st + 694 1 3 -1.050000 7.460631240 4.659876849 -8.128441523 0 0 1 # ob + 695 1 3 -1.050000 7.899970224 7.404260709 -8.125684583 0 0 1 # ob + 696 1 4 -0.950000 -10.179769243 6.372797905 -8.196446632 1 0 1 # oh + 697 1 3 -1.050000 9.134962668 8.088082810 -5.891626593 0 0 1 # ob + 698 1 3 -1.050000 7.447661268 6.067277436 -5.896221744 0 0 1 # ob + 699 1 3 -1.050000 6.579039784 8.572554825 -6.134239214 0 0 1 # ob + 700 1 5 0.425000 -9.088218986 6.365939391 -7.995024148 1 0 1 # ho + 701 1 1 1.575000 9.486445593 7.650358508 -9.189871776 0 0 1 # ao 702 1 2 2.100000 5.274373445 -0.101909699 6.510105475 0 0 0 # st 703 1 2 2.100000 5.238042625 5.916974173 6.503672592 0 0 0 # st 704 1 3 -1.050000 5.523870771 8.788857013 8.128441816 0 0 0 # ob @@ -746,7 +746,7 @@ Atoms # full 708 1 3 -1.050000 5.536840742 7.381456426 5.896222036 0 0 0 # ob 709 1 3 -1.050000 6.405462227 4.876179037 6.134239507 0 0 0 # ob 710 1 5 0.425000 6.592720843 7.082794471 7.995024441 0 0 0 # ho - 711 1 1 1.575000 3.484400541 2.803790675 9.189872068 0 0 0 # ao + 711 1 1 1.575000 6.878278289 3.167447198 -9.189871776 0 0 1 # ao 712 1 2 2.100000 -12.757459251 4.381001611 6.510105475 1 0 0 # st 713 1 2 2.100000 -12.850124832 1.434062862 6.503672592 1 0 0 # st 714 1 3 -1.050000 -12.564296687 4.305945702 8.128441816 1 0 0 # ob @@ -756,27 +756,27 @@ Atoms # full 718 1 3 -1.050000 -12.551326715 2.898545115 5.896222036 1 0 0 # ob 719 1 3 -1.050000 -11.682705231 0.393267726 6.134239507 1 0 0 # ob 720 1 5 0.425000 3.984553539 2.599883160 7.995024441 0 0 0 # ho - 721 1 1 1.575000 -9.430111193 1.315464043 9.189872068 1 0 0 # ao - 722 1 2 2.100000 -5.218039044 9.067732250 -6.523590700 1 0 1 # st - 723 1 2 2.100000 -5.181708225 3.048848378 -6.517157818 1 0 1 # st - 724 1 3 -1.050000 -5.467536370 0.176965538 -8.141927041 1 0 1 # ob - 725 1 3 -1.050000 -5.028197386 2.921349398 -8.139170101 1 0 1 # ob - 726 1 4 -0.950000 -7.627936701 1.889886595 -8.209932150 1 0 1 # oh - 727 1 3 -1.050000 -8.953204789 3.605171499 -5.905112111 1 0 1 # ob - 728 1 3 -1.050000 -5.480506342 1.584366125 -5.909707262 1 0 1 # ob - 729 1 3 -1.050000 -6.349127826 4.089643514 -6.147724732 1 0 1 # ob - 730 1 5 0.425000 -6.536386443 1.883028080 -8.008509666 1 0 1 # ho - 731 1 1 1.575000 -6.821943888 5.798375353 9.189872068 1 0 0 # ao - 732 1 2 2.100000 -7.826206349 4.584820940 -6.523590700 1 0 1 # st - 733 1 2 2.100000 -7.733540767 7.531759689 -6.517157818 1 0 1 # st - 734 1 3 -1.050000 -8.019368913 4.659876849 -8.141927041 1 0 1 # ob - 735 1 3 -1.050000 -7.580029929 7.404260709 -8.139170101 1 0 1 # ob - 736 1 4 -0.950000 -5.019769396 6.372797905 -8.209932150 1 0 1 # oh - 737 1 3 -1.050000 -6.345037484 8.088082810 -5.905112111 1 0 1 # ob - 738 1 3 -1.050000 -8.032338885 6.067277436 -5.909707262 1 0 1 # ob - 739 1 3 -1.050000 -8.900960369 8.572554825 -6.147724732 1 0 1 # ob - 740 1 5 0.425000 -3.928219138 6.365939391 -8.008509666 1 0 1 # ho - 741 1 1 1.575000 -9.387432307 7.286701985 9.189872068 1 0 0 # ao + 721 1 1 1.575000 -6.036233445 1.679120566 -9.189871776 1 0 1 # ao + 722 1 2 2.100000 -5.218039044 9.067732250 -6.510105182 1 0 1 # st + 723 1 2 2.100000 -5.181708225 3.048848378 -6.503672300 1 0 1 # st + 724 1 3 -1.050000 -5.467536370 0.176965538 -8.128441523 1 0 1 # ob + 725 1 3 -1.050000 -5.028197386 2.921349398 -8.125684583 1 0 1 # ob + 726 1 4 -0.950000 -7.627936701 1.889886595 -8.196446632 1 0 1 # oh + 727 1 3 -1.050000 -8.953204789 3.605171499 -5.891626593 1 0 1 # ob + 728 1 3 -1.050000 -5.480506342 1.584366125 -5.896221744 1 0 1 # ob + 729 1 3 -1.050000 -6.349127826 4.089643514 -6.134239214 1 0 1 # ob + 730 1 5 0.425000 -6.536386443 1.883028080 -7.995024148 1 0 1 # ho + 731 1 1 1.575000 -3.428066140 6.162031876 -9.189871776 1 0 1 # ao + 732 1 2 2.100000 -7.826206349 4.584820940 -6.510105182 1 0 1 # st + 733 1 2 2.100000 -7.733540767 7.531759689 -6.503672300 1 0 1 # st + 734 1 3 -1.050000 -8.019368913 4.659876849 -8.128441523 1 0 1 # ob + 735 1 3 -1.050000 -7.580029929 7.404260709 -8.125684583 1 0 1 # ob + 736 1 4 -0.950000 -5.019769396 6.372797905 -8.196446632 1 0 1 # oh + 737 1 3 -1.050000 -6.345037484 8.088082810 -5.891626593 1 0 1 # ob + 738 1 3 -1.050000 -8.032338885 6.067277436 -5.896221744 1 0 1 # ob + 739 1 3 -1.050000 -8.900960369 8.572554825 -6.134239214 1 0 1 # ob + 740 1 5 0.425000 -3.928219138 6.365939391 -7.995024148 1 0 1 # ho + 741 1 1 1.575000 -5.993554559 7.650358508 -9.189871776 1 0 1 # ao 742 1 2 2.100000 -10.205626708 -0.101909699 6.510105475 1 0 0 # st 743 1 2 2.100000 -10.241957528 5.916974173 6.503672592 1 0 0 # st 744 1 3 -1.050000 -9.956129382 8.788857013 8.128441816 1 0 0 # ob @@ -786,7 +786,7 @@ Atoms # full 748 1 3 -1.050000 -9.943159410 7.381456426 5.896222036 1 0 0 # ob 749 1 3 -1.050000 -9.074537926 4.876179037 6.134239507 1 0 0 # ob 750 1 5 0.425000 -8.887279309 7.082794471 7.995024441 1 0 0 # ho - 751 1 1 1.575000 -11.995599612 2.803790675 9.189872068 1 0 0 # ao + 751 1 1 1.575000 -8.601721864 3.167447198 -9.189871776 1 0 1 # ao 752 1 2 2.100000 -7.597459403 4.381001611 6.510105475 1 0 0 # st 753 1 2 2.100000 -7.690124985 1.434062862 6.503672592 1 0 0 # st 754 1 3 -1.050000 -7.404296839 4.305945702 8.128441816 1 0 0 # ob @@ -796,27 +796,27 @@ Atoms # full 758 1 3 -1.050000 -7.391326867 2.898545115 5.896222036 1 0 0 # ob 759 1 3 -1.050000 -6.522705383 0.393267726 6.134239507 1 0 0 # ob 760 1 5 0.425000 -11.495446614 2.599883160 7.995024441 1 0 0 # ho - 761 1 1 1.575000 -4.270111345 1.315464043 9.189872068 1 0 0 # ao - 762 1 2 2.100000 -0.058039197 9.067732250 -6.523590700 1 0 1 # st - 763 1 2 2.100000 -0.021708377 3.048848378 -6.517157818 1 0 1 # st - 764 1 3 -1.050000 -0.307536523 0.176965538 -8.141927041 1 0 1 # ob - 765 1 3 -1.050000 0.131802461 2.921349398 -8.139170101 1 0 1 # ob - 766 1 4 -0.950000 -2.467936853 1.889886595 -8.209932150 1 0 1 # oh - 767 1 3 -1.050000 -3.793204941 3.605171499 -5.905112111 1 0 1 # ob - 768 1 3 -1.050000 -0.320506495 1.584366125 -5.909707262 1 0 1 # ob - 769 1 3 -1.050000 -1.189127979 4.089643514 -6.147724732 1 0 1 # ob - 770 1 5 0.425000 -1.376386596 1.883028080 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1 # ob + 779 1 3 -1.050000 -3.740960522 8.572554825 -6.134239214 1 0 1 # ob + 780 1 5 0.425000 1.231780709 6.365939391 -7.995024148 1 0 1 # ho + 781 1 1 1.575000 -0.833554712 7.650358508 -9.189871776 1 0 1 # ao 782 1 2 2.100000 -5.045626860 -0.101909699 6.510105475 1 0 0 # st 783 1 2 2.100000 -5.081957680 5.916974173 6.503672592 1 0 0 # st 784 1 3 -1.050000 -4.796129535 8.788857013 8.128441816 1 0 0 # ob @@ -826,7 +826,7 @@ Atoms # full 788 1 3 -1.050000 -4.783159563 7.381456426 5.896222036 1 0 0 # ob 789 1 3 -1.050000 -3.914538079 4.876179037 6.134239507 1 0 0 # ob 790 1 5 0.425000 -3.727279462 7.082794471 7.995024441 1 0 0 # ho - 791 1 1 1.575000 -6.835599765 2.803790675 9.189872068 1 0 0 # ao + 791 1 1 1.575000 -3.441722017 3.167447198 -9.189871776 1 0 1 # ao 792 1 2 2.100000 -2.437459556 4.381001611 6.510105475 1 0 0 # st 793 1 2 2.100000 -2.530125137 1.434062862 6.503672592 1 0 0 # st 794 1 3 -1.050000 -2.244296992 4.305945702 8.128441816 1 0 0 # ob @@ -836,27 +836,27 @@ Atoms # 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-7.995024148 0 0 1 # ho + 821 1 1 1.575000 4.382780508 16.616181130 -9.189871776 0 0 1 # ao 822 1 2 2.100000 0.170708359 8.863912922 6.510105475 0 0 0 # st 823 1 2 2.100000 0.134377539 14.882796794 6.503672592 0 0 0 # st 824 1 3 -1.050000 0.194867010 -18.108612440 8.128441816 0 1 0 # ob @@ -866,7 +866,7 @@ Atoms # full 828 1 3 -1.050000 0.433175657 16.347279047 5.896222036 0 0 0 # ob 829 1 3 -1.050000 1.301797141 13.842001659 6.134239507 0 0 0 # ob 830 1 5 0.425000 1.489055758 16.048617092 7.995024441 0 0 0 # ho - 831 1 1 1.575000 -1.619264545 11.769613296 9.189872068 0 0 0 # ao + 831 1 1 1.575000 1.774613203 12.133269819 -9.189871776 0 0 1 # ao 832 1 2 2.100000 2.778875664 13.346824233 6.510105475 0 0 0 # st 833 1 2 2.100000 2.686210082 10.399885483 6.503672592 0 0 0 # st 834 1 3 -1.050000 2.972038228 13.271768324 8.128441816 0 0 0 # ob @@ -876,27 +876,27 @@ Atoms # full 838 1 3 -1.050000 2.985008200 11.864367737 5.896222036 0 0 0 # ob 839 1 3 -1.050000 3.853629684 9.359090348 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-1226,7 +1226,7 @@ Atoms # full 1188 1 3 -1.050000 5.480506353 -1.584367785 5.896222036 0 1 0 # ob 1189 1 3 -1.050000 6.349127837 -4.089645173 6.134239507 0 1 0 # ob 1190 1 5 0.425000 6.536386454 -1.883029740 7.995024441 0 1 0 # ho - 1191 1 1 1.575000 3.428066151 -6.162033536 9.189872068 0 1 0 # ao + 1191 1 1 1.575000 6.821943899 -5.798377013 -9.189871776 0 1 1 # ao 1192 1 2 2.100000 -12.813793640 -4.584822599 6.510105475 1 1 0 # st 1193 1 2 2.100000 -12.906459222 -7.531761349 6.503672592 1 1 0 # st 1194 1 3 -1.050000 -12.620631076 -4.659878508 8.128441816 1 1 0 # ob @@ -1236,27 +1236,27 @@ Atoms # full 1198 1 3 -1.050000 -12.607661104 -6.067279095 5.896222036 1 1 0 # ob 1199 1 3 -1.050000 -11.739039620 -8.572556484 6.134239507 1 1 0 # ob 1200 1 5 0.425000 3.928219149 -6.365941050 7.995024441 0 1 0 # ho - 1201 1 1 1.575000 -9.486445582 -7.650360168 9.189872068 1 1 0 # ao - 1202 1 2 2.100000 -5.274373434 0.101908040 -6.523590700 1 1 1 # st - 1203 1 2 2.100000 -5.238042614 -5.916975832 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+1266,7 @@ Atoms # full 1228 1 3 -1.050000 -9.999493800 -1.584367785 5.896222036 1 1 0 # ob 1229 1 3 -1.050000 -9.130872315 -4.089645173 6.134239507 1 1 0 # ob 1230 1 5 0.425000 -8.943613699 -1.883029740 7.995024441 1 1 0 # ho - 1231 1 1 1.575000 -12.051934002 -6.162033536 9.189872068 1 1 0 # ao + 1231 1 1 1.575000 -8.658056254 -5.798377013 -9.189871776 1 1 1 # ao 1232 1 2 2.100000 -7.653793793 -4.584822599 6.510105475 1 1 0 # st 1233 1 2 2.100000 -7.746459374 -7.531761349 6.503672592 1 1 0 # st 1234 1 3 -1.050000 -7.460631229 -4.659878508 8.128441816 1 1 0 # ob @@ -1276,27 +1276,27 @@ Atoms # full 1238 1 3 -1.050000 -7.447661257 -6.067279095 5.896222036 1 1 0 # ob 1239 1 3 -1.050000 -6.579039773 -8.572556484 6.134239507 1 1 0 # ob 1240 1 5 0.425000 -11.551781003 -6.365941050 7.995024441 1 1 0 # ho - 1241 1 1 1.575000 -4.326445735 -7.650360168 9.189872068 1 1 0 # ao - 1242 1 2 2.100000 -0.114373587 0.101908040 -6.523590700 1 1 1 # st - 1243 1 2 2.100000 -0.078042767 -5.916975832 -6.517157818 1 1 1 # st - 1244 1 3 -1.050000 -0.363870912 -8.788858673 -8.141927041 1 1 1 # ob - 1245 1 3 -1.050000 0.075468072 -6.044474812 -8.139170101 1 1 1 # ob - 1246 1 4 -0.950000 -2.524271243 -7.075937616 -8.209932150 1 1 1 # oh - 1247 1 3 -1.050000 -3.849539331 -5.360652711 -5.905112111 1 1 1 # ob - 1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.909707262 1 1 1 # ob - 1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.147724732 1 1 1 # ob - 1250 1 5 0.425000 -1.432720985 -7.082796130 -8.008509666 1 1 1 # ho - 1251 1 1 1.575000 -1.718278430 -3.167448857 9.189872068 1 1 0 # ao - 1252 1 2 2.100000 -2.722540891 -4.381003271 -6.523590700 1 1 1 # st - 1253 1 2 2.100000 -2.629875310 -1.434064521 -6.517157818 1 1 1 # st - 1254 1 3 -1.050000 -2.915703455 -4.305947362 -8.141927041 1 1 1 # ob - 1255 1 3 -1.050000 -2.476364471 -1.561563502 -8.139170101 1 1 1 # ob - 1256 1 4 -0.950000 0.083896062 -2.593026305 -8.209932150 1 1 1 # oh - 1257 1 3 -1.050000 -1.241372026 -0.877741400 -5.905112111 1 1 1 # ob - 1258 1 3 -1.050000 -2.928673427 -2.898546774 -5.909707262 1 1 1 # ob - 1259 1 3 -1.050000 -3.797294911 -0.393269386 -6.147724732 1 1 1 # ob - 1260 1 5 0.425000 1.175446320 -2.599884819 -8.008509666 1 1 1 # ho - 1261 1 1 1.575000 -4.283766850 -1.679122225 9.189872068 1 1 0 # ao + 1241 1 1 1.575000 -0.932567987 -7.286703645 -9.189871776 1 1 1 # ao + 1242 1 2 2.100000 -0.114373587 0.101908040 -6.510105182 1 1 1 # st + 1243 1 2 2.100000 -0.078042767 -5.916975832 -6.503672300 1 1 1 # st + 1244 1 3 -1.050000 -0.363870912 -8.788858673 -8.128441523 1 1 1 # ob + 1245 1 3 -1.050000 0.075468072 -6.044474812 -8.125684583 1 1 1 # ob + 1246 1 4 -0.950000 -2.524271243 -7.075937616 -8.196446632 1 1 1 # oh + 1247 1 3 -1.050000 -3.849539331 -5.360652711 -5.891626593 1 1 1 # ob + 1248 1 3 -1.050000 -0.376840884 -7.381458085 -5.896221744 1 1 1 # ob + 1249 1 3 -1.050000 -1.245462368 -4.876180697 -6.134239214 1 1 1 # ob + 1250 1 5 0.425000 -1.432720985 -7.082796130 -7.995024148 1 1 1 # ho + 1251 1 1 1.575000 1.675599318 -2.803792334 -9.189871776 1 1 1 # ao + 1252 1 2 2.100000 -2.722540891 -4.381003271 -6.510105182 1 1 1 # st + 1253 1 2 2.100000 -2.629875310 -1.434064521 -6.503672300 1 1 1 # st + 1254 1 3 -1.050000 -2.915703455 -4.305947362 -8.128441523 1 1 1 # ob + 1255 1 3 -1.050000 -2.476364471 -1.561563502 -8.125684583 1 1 1 # ob + 1256 1 4 -0.950000 0.083896062 -2.593026305 -8.196446632 1 1 1 # oh + 1257 1 3 -1.050000 -1.241372026 -0.877741400 -5.891626593 1 1 1 # ob + 1258 1 3 -1.050000 -2.928673427 -2.898546774 -5.896221744 1 1 1 # ob + 1259 1 3 -1.050000 -3.797294911 -0.393269386 -6.134239214 1 1 1 # ob + 1260 1 5 0.425000 1.175446320 -2.599884819 -7.995024148 1 1 1 # ho + 1261 1 1 1.575000 -0.889889102 -1.315465702 -9.189871776 1 1 1 # ao 1262 1 2 2.100000 -5.101961250 -9.067733910 6.510105475 1 1 0 # st 1263 1 2 2.100000 -5.138292070 -3.048850038 6.503672592 1 1 0 # st 1264 1 3 -1.050000 -4.852463924 -0.176967197 8.128441816 1 1 0 # ob @@ -1306,7 +1306,7 @@ Atoms # full 1268 1 3 -1.050000 -4.839493952 -1.584367785 5.896222036 1 1 0 # ob 1269 1 3 -1.050000 -3.970872468 -4.089645173 6.134239507 1 1 0 # ob 1270 1 5 0.425000 -3.783613851 -1.883029740 7.995024441 1 1 0 # ho - 1271 1 1 1.575000 -6.891934154 -6.162033536 9.189872068 1 1 0 # ao + 1271 1 1 1.575000 -3.498056406 -5.798377013 -9.189871776 1 1 1 # ao 1272 1 2 2.100000 -2.493793945 -4.584822599 6.510105475 1 1 0 # st 1273 1 2 2.100000 -2.586459527 -7.531761349 6.503672592 1 1 0 # st 1274 1 3 -1.050000 -2.300631381 -4.659878508 8.128441816 1 1 0 # ob diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 index 4ee3c34e08..c37bbbfb6e 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 @@ -1,18 +1,18 @@ -LAMMPS data file via write_data, version 5 Oct 2016, timestep = 97 +LAMMPS data file via write_data, version 29 Aug 2024, timestep = 94, units = real 1280 atoms 5 atom types 128 bonds 1 bond types --1.0320000000000000e+01 1.0320000000000000e+01 xlo xhi --1.7931646038000000e+01 1.7931646038000000e+01 ylo yhi --9.1966146809999998e+00 9.1966146809999998e+00 zlo zhi -2.2533867499999999e-01 -3.3938777480000000e+00 -3.6365652300000001e-01 xy xz yz +-10.32 10.32 xlo xhi +-17.931646038 17.931646038 ylo yhi +-9.189871922 9.189871922 zlo zhi +0.225338675 -3.393877748 -0.363656523 xy xz yz Masses -1 26.9815 +1 26.98154 2 28.0855 3 15.9994 4 15.9994 @@ -32,2697 +32,2697 @@ Bond Coeffs # harmonic Atoms # full -1 1 1 1.5750000000000000e+00 2.5999859887541152e+00 1.4895295600930361e+00 -3.2684095454396100e-03 0 0 0 -2 1 2 2.1000000000000001e+00 3.3890158510276365e+00 8.8633001207774171e+00 2.7539653683351801e+00 0 0 0 -3 1 2 2.1000000000000001e+00 3.4122910819528869e+00 2.8524994338649421e+00 2.7618119426027334e+00 0 0 0 -4 1 3 -1.0500000000000000e+00 3.1917106615190871e+00 -3.1338269933883112e-02 1.1357135267887219e+00 0 0 0 -5 1 3 -1.0500000000000000e+00 3.5469715140592335e+00 2.7595296221569008e+00 1.1370155152705124e+00 0 0 0 -6 1 4 -9.4999999999999996e-01 9.0629865585113478e-01 1.5632893985929819e+00 1.0069802353213007e+00 0 0 0 -7 1 3 -1.0500000000000000e+00 -4.4288757751145802e-01 3.5553420116799757e+00 3.2357631024135358e+00 0 0 0 -8 1 3 -1.0500000000000000e+00 3.3001891233613350e+00 1.3781620274833877e+00 3.2374587487515178e+00 0 0 0 -9 1 3 -1.0500000000000000e+00 2.1467877066985572e+00 3.7041759320173213e+00 3.0459627186065976e+00 0 0 0 -10 1 5 4.2499999999999999e-01 3.9940955153589464e-01 6.8440286676932871e-01 1.1507107600825695e+00 0 0 0 -11 1 1 1.5750000000000000e+00 5.2081610166521486e+00 5.9724603411204953e+00 -3.2678269427819373e-03 0 0 0 -12 1 2 2.1000000000000001e+00 7.8082390717283801e-01 4.3803873151640857e+00 2.7539573196414509e+00 0 0 0 -13 1 2 2.1000000000000001e+00 8.6049184758384811e-01 7.3353954630155727e+00 2.7618077229661608e+00 0 0 0 -14 1 3 -1.0500000000000000e+00 6.3985291874622341e-01 4.4515561398457919e+00 1.1357491950576897e+00 0 0 0 -15 1 3 -1.0500000000000000e+00 9.9516171983727020e-01 7.2424161873666044e+00 1.1369982112775414e+00 0 0 0 -16 1 4 -9.4999999999999996e-01 3.5145105035101025e+00 6.0462386370433165e+00 1.0069819170376704e+00 0 0 0 -17 1 3 -1.0500000000000000e+00 2.1653116942489294e+00 8.0382453753562579e+00 3.2357864576820852e+00 0 0 0 -18 1 3 -1.0500000000000000e+00 7.4835045014725310e-01 5.8610807683013810e+00 3.2374554227766854e+00 0 0 0 -19 1 3 -1.0500000000000000e+00 -4.0504297107989196e-01 8.1871235044640613e+00 3.0459446104666839e+00 0 0 0 -20 1 5 4.2499999999999999e-01 3.0075427813219715e+00 5.1673094182610200e+00 1.1507483385791737e+00 0 0 0 -21 1 1 1.5750000000000000e+00 2.6161048042733217e+00 7.4761708036165011e+00 -3.7559789002870048e-03 0 0 0 -22 1 2 2.1000000000000001e+00 1.8270583837568388e+00 1.0238224436981014e-01 -2.7609433636234240e+00 0 0 0 -23 1 2 2.1000000000000001e+00 1.8037926928806804e+00 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1056 1060 +8 1 1086 1090 +9 1 346 350 +10 1 356 360 +11 1 396 400 +12 1 466 470 +13 1 966 970 +14 1 976 980 +15 1 1006 1010 +16 1 1096 1100 +17 1 546 550 +18 1 586 590 +19 1 596 600 +20 1 636 640 +21 1 1176 1180 +22 1 1206 1210 +23 1 1216 1220 +24 1 1246 1250 +25 1 506 510 +26 1 516 520 +27 1 556 560 +28 1 626 630 +29 1 1126 1130 +30 1 1136 1140 +31 1 1166 1170 +32 1 1256 1260 +33 1 66 70 +34 1 106 110 +35 1 116 120 +36 1 156 160 +37 1 696 700 +38 1 726 730 +39 1 736 740 +40 1 766 770 +41 1 26 30 +42 1 36 40 +43 1 76 80 +44 1 146 150 +45 1 646 650 +46 1 656 660 +47 1 686 690 +48 1 776 780 +49 1 226 230 +50 1 266 270 +51 1 276 280 +52 1 316 320 +53 1 856 860 +54 1 886 890 +55 1 896 900 +56 1 926 930 +57 1 186 190 +58 1 196 200 +59 1 236 240 +60 1 306 310 +61 1 806 810 +62 1 816 820 +63 1 846 850 +64 1 936 940 +65 1 376 380 +66 1 406 410 +67 1 416 420 +68 1 446 450 +69 1 456 460 +70 1 1026 1030 +71 1 1066 1070 +72 1 1076 1080 +73 1 1106 1110 +74 1 1116 1120 +75 1 326 330 +76 1 336 340 +77 1 366 370 +78 1 986 990 +79 1 996 1000 +80 1 1036 1040 +81 1 536 540 +82 1 566 570 +83 1 576 580 +84 1 606 610 +85 1 616 620 +86 1 1186 1190 +87 1 1226 1230 +88 1 1236 1240 +89 1 1266 1270 +90 1 1276 1280 +91 1 486 490 +92 1 496 500 +93 1 526 530 +94 1 1146 1150 +95 1 1156 1160 +96 1 1196 1200 +97 1 56 60 +98 1 86 90 +99 1 96 100 +100 1 126 130 +101 1 706 710 +102 1 746 750 +103 1 756 760 +104 1 786 790 +105 1 796 800 +106 1 6 10 +107 1 16 20 +108 1 46 50 +109 1 136 140 +110 1 666 670 +111 1 676 680 +112 1 716 720 +113 1 216 220 +114 1 246 250 +115 1 256 260 +116 1 286 290 +117 1 866 870 +118 1 906 910 +119 1 916 920 +120 1 946 950 +121 1 956 960 +122 1 166 170 +123 1 176 180 +124 1 206 210 +125 1 296 300 +126 1 826 830 +127 1 836 840 +128 1 876 880 diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 index 7932115e6e..cf058a4ca9 100644 --- a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60 +LAMMPS data file via write_data, version 29 Aug 2024, timestep = 64, units = real 8 atoms 2 atom types @@ -9,13 +9,13 @@ LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 60 9 dihedrals 1 dihedral types --5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi --5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi --5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi +-5 5 xlo xhi +-5 5 ylo yhi +-5 5 zlo zhi Masses -1 12.0112 +1 12.01115 2 1.00797 Pair Coeffs # lj/cut/coul/cut @@ -39,25 +39,25 @@ Dihedral Coeffs # opls Atoms # full -1 1 1 -1.7999999999999999e-01 4.4520961794662339e+00 -4.8331316055118139e+00 4.9921953697666774e+00 0 1 -1 -2 1 1 -1.7999999999999999e-01 -4.0208267456132498e+00 -4.9408970766661060e+00 -4.9962668603193716e+00 1 1 0 -3 1 2 5.9999999999999998e-02 4.1241637410618237e+00 -3.9187715229527775e+00 4.4953501727331462e+00 0 1 -1 -4 1 2 5.9999999999999998e-02 3.9927847754165149e+00 4.3246628372301563e+00 4.4708516600772406e+00 0 0 -1 -5 1 2 5.9999999999999998e-02 4.0591846610420355e+00 -4.8176278098672096e+00 -3.9904372631272924e+00 0 1 0 -6 1 2 5.9999999999999998e-02 -3.5762405194770461e+00 -4.0716394256255244e+00 -4.5137080084717223e+00 1 1 0 -7 1 2 5.9999999999999998e-02 -3.6936651570105905e+00 4.1740778258698201e+00 -4.4511582014826949e+00 1 0 0 -8 1 2 5.9999999999999998e-02 -3.6211369348857190e+00 4.9967667775234554e+00 3.9920131308240276e+00 1 0 -1 +1 1 1 -0.18 4.450690671089314 -4.83133647736812 4.992428212375868 0 1 -1 +2 1 1 -0.18 -4.022291647324266 -4.942324611094984 -4.995836359730008 1 1 0 +3 1 2 0.06 4.1294147504666165 -3.9160894986014068 4.495489435092607 0 1 -1 +4 1 2 0.06 3.9961668185396193 4.3269540139496785 4.470098784261843 0 0 -1 +5 1 2 0.06 4.059021520856406 -4.816007407764785 -3.990885907539094 0 1 0 +6 1 2 0.06 -3.5752328984263166 -4.071671221696795 -4.5159098704661425 1 1 0 +7 1 2 0.06 -3.6980390300174055 4.172581688097945 -4.448408184535642 1 0 0 +8 1 2 0.06 -3.6233701851839633 4.991333514478468 3.9918638905405723 1 0 -1 Velocities -1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +1 0 0 0 +2 0 0 0 +3 0 0 0 +4 0 0 0 +5 0 0 0 +6 0 0 0 +7 0 0 0 +8 0 0 0 Bonds diff --git a/tools/msi2lmp/test/runtests.sh b/tools/msi2lmp/test/runtests.sh index b81c8637cd..2cfbcb9f72 100755 --- a/tools/msi2lmp/test/runtests.sh +++ b/tools/msi2lmp/test/runtests.sh @@ -2,8 +2,8 @@ MSI2LMP_LIBRARY=../frc_files VALGRIND='valgrind -v --track-origins=yes --show-reachable=yes --leak-check=full' -MSI2LMP=../src/msi2lmp.exe -LAMMPS=../../../src/lmp_serial +MSI2LMP=../../../build-test/msi2lmp +LAMMPS=../../../build-test/lmp CHECKDATA=./data-compare.pl if [ ! -x $MSI2LMP ] From 78342e5b6f06bc3d76a5897aaa5790fbf7efdb45 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 12:28:46 -0400 Subject: [PATCH 39/41] fix typo --- src/KOKKOS/fft3d_kokkos.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/KOKKOS/fft3d_kokkos.cpp b/src/KOKKOS/fft3d_kokkos.cpp index a4cc4eeb07..f4c5fa5028 100644 --- a/src/KOKKOS/fft3d_kokkos.cpp +++ b/src/KOKKOS/fft3d_kokkos.cpp @@ -157,7 +157,7 @@ public: KOKKOS_INLINE_FUNCTION void operator() (const int &i) const { -#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_CUFFT) || defined(FFT_KOKKOS_HIPFFT) || defined(FFT_KOKKOS_MKL_GPU || defined(FFT_KOKKOS_NVPL) +#if defined(FFT_KOKKOS_FFTW3) || defined(FFT_KOKKOS_CUFFT) || defined(FFT_KOKKOS_HIPFFT) || defined(FFT_KOKKOS_MKL_GPU) || defined(FFT_KOKKOS_NVPL) FFT_SCALAR* out_ptr = (FFT_SCALAR *)(d_out.data()+i); *(out_ptr++) *= norm; *(out_ptr++) *= norm; From 42a7294bc1f2937af3e7b14d22d999d0be9e8e1f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 14:00:27 -0400 Subject: [PATCH 40/41] silence compiler warnings --- fortran/lammps.f90 | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 6ced71be49..a2f28073e5 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -1443,7 +1443,7 @@ CONTAINS IF (SIZE_TAGINT == 8) THEN Cptr = C_LOC(id) ELSE - id32 = id + id32 = INT(id, c_int) Cptr = C_LOC(id32) END IF lmp_map_atom_big = lammps_map_atom(self%handle, Cptr) + 1 @@ -2604,6 +2604,8 @@ CONTAINS TYPE(c_ptr) :: Cid, Ctype, Cx, Cv, Cimage INTEGER(c_int) :: tagint_size, atoms_created + Ctype = c_null_ptr + Cx = c_null_ptr ! type is actually NOT optional, but we can't make id optional without it, ! so we check at run-time IF (.NOT. PRESENT(type)) THEN From 8fcdb5c2713b8c8632c0b1fcc02313ada718f756 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 6 Sep 2024 14:58:42 -0400 Subject: [PATCH 41/41] silence compiler warnings --- src/EXTRA-COMMAND/ndx_group.cpp | 3 ++- src/angle_write.cpp | 4 +++- src/dihedral_write.cpp | 4 +++- tools/msi2lmp/src/ReadMdfFile.c | 7 +++---- 4 files changed, 11 insertions(+), 7 deletions(-) diff --git a/src/EXTRA-COMMAND/ndx_group.cpp b/src/EXTRA-COMMAND/ndx_group.cpp index c5b0d3cf8a..d006473bb8 100644 --- a/src/EXTRA-COMMAND/ndx_group.cpp +++ b/src/EXTRA-COMMAND/ndx_group.cpp @@ -33,7 +33,8 @@ static std::string find_section(FILE *fp, const std::string &name) { char linebuf[BUFLEN]; - fgets(linebuf, BUFLEN, fp); + if (!fgets(linebuf, BUFLEN, fp)) + throw TokenizerException("Read error", utils::getsyserror()); while (!feof(fp)) { if (utils::strmatch(linebuf, "^\\s*\\[.*\\]\\s*$")) { auto words = Tokenizer(linebuf).as_vector(); diff --git a/src/angle_write.cpp b/src/angle_write.cpp index 48420ae7be..1be5f1acac 100644 --- a/src/angle_write.cpp +++ b/src/angle_write.cpp @@ -148,8 +148,10 @@ void AngleWrite::command(int narg, char **arg) FILE *coeffs; char line[MAXLINE] = {'\0'}; coeffs = fopen(coeffs_file.c_str(), "r"); + if (!coeffs) + error->one(FLERR, "Unable to open temporary file {}: {}", coeffs_file, utils::getsyserror()); for (int i = 0; i < atom->nangletypes; ++i) { - fgets(line, MAXLINE, coeffs); + utils::sfgets(FLERR, line, MAXLINE, coeffs, coeffs_file.c_str(), error); writer->input->one(fmt::format("angle_coeff {}", line)); } fclose(coeffs); diff --git a/src/dihedral_write.cpp b/src/dihedral_write.cpp index dd1ca1de6a..1d0f908e2c 100644 --- a/src/dihedral_write.cpp +++ b/src/dihedral_write.cpp @@ -149,8 +149,10 @@ void DihedralWrite::command(int narg, char **arg) FILE *coeffs; char line[MAXLINE] = {'\0'}; coeffs = fopen(coeffs_file.c_str(), "r"); + if (!coeffs) + error->one(FLERR, "Unable to open temporary file {}: {}", utils::getsyserror()); for (int i = 0; i < atom->ndihedraltypes; ++i) { - fgets(line, MAXLINE, coeffs); + utils::sfgets(FLERR, line, MAXLINE, coeffs, coeffs_file.c_str(), error); writer->input->one(fmt::format("dihedral_coeff {}", line)); } fclose(coeffs); diff --git a/tools/msi2lmp/src/ReadMdfFile.c b/tools/msi2lmp/src/ReadMdfFile.c index 96a6a01ab2..253121d001 100644 --- a/tools/msi2lmp/src/ReadMdfFile.c +++ b/tools/msi2lmp/src/ReadMdfFile.c @@ -144,7 +144,7 @@ void ReadMdfFile(void) molecule[n].residue[j].end = i; molecule[n].residue[++j].start = i; - strncpy(molecule[n].residue[j].name,atoms[i].residue_string,MAX_NAME); + memcpy(molecule[n].residue[j].name,atoms[i].residue_string,MAX_NAME); } } molecule[n].residue[j].end = molecule[n].end; @@ -167,10 +167,9 @@ void ReadMdfFile(void) for (n=0; n < no_molecules; n++) { for (j=0; j < molecule[n].no_residues; j++) { - for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end; - i++) { + for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end; i++) { for (l=0; l < atoms[i].no_connect; l++) { - strncpy(temp_string,atoms[i].connections[l],MAX_STRING); + memcpy(temp_string,atoms[i].connections[l],MAX_STRING); temp_residue = strtok(temp_string,":"); temp_atom_name = strtok(NULL,"%");