586 lines
19 KiB
C++
586 lines
19 KiB
C++
/* -*- c++ -*- -------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: W. Michael Brown (Intel)
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------------------------------------------------------------------------- */
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#ifdef __INTEL_COMPILER
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#define LMP_SIMD_COMPILER
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#endif
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#ifdef __INTEL_OFFLOAD
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#ifdef LMP_INTEL_OFFLOAD
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#define _LMP_INTEL_OFFLOAD
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#endif
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#endif
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#ifndef LMP_INTEL_PREPROCESS_H
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#define LMP_INTEL_PREPROCESS_H
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#ifndef LAMMPS_MEMALIGN
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#error Please set -DLAMMPS_MEMALIGN=64 in CCFLAGS for your LAMMPS makefile.
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#else
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#if (LAMMPS_MEMALIGN != 64)
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#error Please set -DLAMMPS_MEMALIGN=64 in CCFLAGS for your LAMMPS makefile.
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#endif
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#endif
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#if defined(_OPENMP)
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#define _use_omp_pragma(txt) _Pragma(txt)
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#else
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#define _use_omp_pragma(txt)
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#endif
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#if defined(LMP_SIMD_COMPILER)
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#define _use_simd_pragma(txt) _Pragma(txt)
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#else
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#define _use_simd_pragma(txt)
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#endif
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namespace LAMMPS_NS {
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enum {LMP_OVERFLOW, LMP_LOCAL_MIN, LMP_LOCAL_MAX, LMP_GHOST_MIN,
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LMP_GHOST_MAX};
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enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR,
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TIME_OFFLOAD_PAIR, TIME_OFFLOAD_WAIT, TIME_OFFLOAD_LATENCY,
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TIME_IMBALANCE};
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#define NUM_ITIMERS ( TIME_IMBALANCE + 1 )
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#define INTEL_MIC_VECTOR_WIDTH 16
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#define INTEL_VECTOR_WIDTH 4
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#ifdef __AVX__
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#undef INTEL_VECTOR_WIDTH
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#define INTEL_VECTOR_WIDTH 8
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#endif
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#ifdef __AVX2__
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#undef INTEL_VECTOR_WIDTH
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#define INTEL_VECTOR_WIDTH 8
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#endif
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#ifdef __AVX512F__
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#undef INTEL_VECTOR_WIDTH
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#define INTEL_VECTOR_WIDTH 16
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#define INTEL_V512 1
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#define INTEL_VMASK 1
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#else
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#ifdef __MIC__
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#define INTEL_V512 1
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#define INTEL_VMASK 1
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#endif
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#endif
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#ifdef __AVX512CD__
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#ifndef _LMP_INTEL_OFFLOAD
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#define LMP_USE_AVXCD
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#endif
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#endif
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#define INTEL_DATA_ALIGN 64
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#define INTEL_ONEATOM_FACTOR 2
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#define INTEL_MIC_NBOR_PAD INTEL_MIC_VECTOR_WIDTH
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#define INTEL_NBOR_PAD INTEL_VECTOR_WIDTH
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#define INTEL_LB_MEAN_WEIGHT 0.1
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#define INTEL_BIGP 1e15
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#define INTEL_MAX_HOST_CORE_COUNT 512
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#define INTEL_MAX_COI_CORES 2
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#define IP_PRE_get_stride(stride, n, datasize, torque) \
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{ \
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int blength = n; \
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if (torque) blength *= 2; \
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const int bytes = blength * datasize; \
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stride = INTEL_DATA_ALIGN - (bytes % INTEL_DATA_ALIGN); \
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stride = blength + stride / datasize; \
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}
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#if defined(_OPENMP)
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#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
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{ \
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const int idelta = 1 + inum/nthreads; \
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ifrom = tid * idelta; \
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ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta; \
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}
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#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
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{ \
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tid = omp_get_thread_num(); \
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IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads); \
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}
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#define IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
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datasize) \
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{ \
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int chunk_size = INTEL_DATA_ALIGN / datasize; \
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int idelta = static_cast<int>(static_cast<float>(inum) \
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/chunk_size/nthreads) + 1; \
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idelta *= chunk_size; \
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ifrom = tid*idelta; \
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ito = ifrom + idelta; \
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if (ito > inum) ito = inum; \
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}
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#define IP_PRE_omp_range_id_align(ifrom, ito, tid, inum, \
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nthreads, datasize) \
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{ \
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tid = omp_get_thread_num(); \
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IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
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datasize); \
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}
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#define IP_PRE_omp_range_id_vec(ifrom, ito, tid, inum, \
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nthreads, vecsize) \
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{ \
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tid = omp_get_thread_num(); \
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int idelta = static_cast<int>(ceil(static_cast<float>(inum) \
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/vecsize/nthreads)); \
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idelta *= vecsize; \
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ifrom = tid*idelta; \
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ito = ifrom + idelta; \
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if (ito > inum) ito = inum; \
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}
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#else
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#define IP_PRE_omp_range(ifrom, ito, tid, inum, nthreads) \
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{ \
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ifrom = 0; \
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ito = inum; \
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}
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#define IP_PRE_omp_range_id(ifrom, ito, tid, inum, nthreads) \
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{ \
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tid = 0; \
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ifrom = 0; \
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ito = inum; \
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}
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#define IP_PRE_omp_range_align(ifrom, ito, tid, inum, nthreads, \
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datasize) \
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{ \
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ifrom = 0; \
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ito = inum; \
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}
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#define IP_PRE_omp_range_id_align(ifrom, ito, tid, inum, \
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nthreads, datasize) \
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{ \
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tid = 0; \
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ifrom = 0; \
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ito = inum; \
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}
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#endif
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#ifdef _LMP_INTEL_OFFLOAD
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#include <sys/time.h>
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__declspec( target (mic))
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inline double MIC_Wtime() {
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double time;
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struct timeval tv;
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gettimeofday(&tv, NULL);
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time = 1.0 * tv.tv_sec + 1.0e-6 * tv.tv_usec;
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return time;
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}
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#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
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nlocal, nall) \
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{ \
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if (fix->separate_buffers() && ago != 0) { \
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fix->start_watch(TIME_PACK); \
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if (offload) { \
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_use_omp_pragma("omp parallel default(none) shared(buffers,nlocal,nall)") \
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{ \
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int ifrom, ito, tid; \
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int nthreads = comm->nthreads; \
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IP_PRE_omp_range_id_align(ifrom, ito, tid, nlocal, \
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nthreads, sizeof(flt_t)); \
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buffers->thr_pack_cop(ifrom, ito, 0); \
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int nghost = nall - nlocal; \
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if (nghost) { \
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IP_PRE_omp_range_align(ifrom, ito, tid, nall - nlocal, \
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nthreads, sizeof(flt_t)); \
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buffers->thr_pack_cop(ifrom + nlocal, ito + nlocal, \
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fix->offload_min_ghost() - nlocal, \
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ago == 1); \
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} \
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} \
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} else { \
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buffers->thr_pack_host(fix->host_min_local(), nlocal, 0); \
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buffers->thr_pack_host(nlocal, nall, \
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fix->host_min_ghost()-nlocal); \
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} \
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fix->stop_watch(TIME_PACK); \
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} \
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}
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#define IP_PRE_get_transfern(ago, newton, evflag, eflag, vflag, \
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buffers, offload, fix, separate_flag, \
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x_size, q_size, ev_size, f_stride) \
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{ \
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separate_flag = 0; \
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if (ago == 0) { \
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x_size = 0; \
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q_size = nall; \
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if (offload) { \
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if (fix->separate_buffers()) { \
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if (lmp->atom->torque) \
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separate_flag = 2; \
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else \
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separate_flag = 1; \
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} else \
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separate_flag = 3; \
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} \
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} else { \
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x_size = nall; \
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q_size = 0; \
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} \
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ev_size = 0; \
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if (evflag) { \
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if (eflag) ev_size = 2; \
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if (vflag) ev_size = 8; \
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} \
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int f_length; \
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if (newton) \
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f_length = nall; \
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else \
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f_length = nlocal; \
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f_length -= minlocal; \
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f_stride = buffers->get_stride(f_length); \
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}
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#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, \
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ev_global) \
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{ \
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if (offload) { \
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tc = buffers->get_off_threads(); \
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f_start = buffers->get_off_f(); \
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ev_global = buffers->get_ev_global(); \
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} else { \
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tc = comm->nthreads; \
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f_start = buffers->get_f(); \
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fix->start_watch(TIME_HOST_PAIR); \
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ev_global = buffers->get_ev_global_host(); \
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} \
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}
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#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall, \
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f_stride, x, q) \
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{ \
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if (separate_flag) { \
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if (separate_flag < 3) { \
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int all_local = nlocal; \
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int ghost_min = overflow[LMP_GHOST_MIN]; \
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nlocal = overflow[LMP_LOCAL_MAX] + 1; \
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int nghost = overflow[LMP_GHOST_MAX] + 1 - ghost_min; \
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if (nghost < 0) nghost = 0; \
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nall = nlocal + nghost; \
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separate_flag--; \
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int flength; \
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if (newton) flength = nall; \
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else flength = nlocal; \
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IP_PRE_get_stride(f_stride, flength, sizeof(FORCE_T), \
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separate_flag); \
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if (nghost) { \
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if (nlocal < all_local || ghost_min > all_local) { \
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memmove(x + nlocal, x + ghost_min, \
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(nall - nlocal) * sizeof(ATOM_T)); \
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if (q != 0) \
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memmove((void *)(q + nlocal), (void *)(q + ghost_min), \
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(nall - nlocal) * sizeof(flt_t)); \
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} \
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} \
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} \
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x[nall].x = INTEL_BIGP; \
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x[nall].y = INTEL_BIGP; \
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x[nall].z = INTEL_BIGP; \
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} \
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}
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#else
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#define MIC_Wtime MPI_Wtime
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#define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \
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nlocal, nall)
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#define IP_PRE_get_transfern(ago, newton, evflag, eflag, vflag, \
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buffers, offload, fix, separate_flag, \
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x_size, q_size, ev_size, f_stride) \
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{ \
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separate_flag = 0; \
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int f_length; \
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if (newton) \
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f_length = nall; \
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else \
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f_length = nlocal; \
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f_stride = buffers->get_stride(f_length); \
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}
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#define IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, \
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ev_global) \
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{ \
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tc = comm->nthreads; \
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f_start = buffers->get_f(); \
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fix->start_watch(TIME_HOST_PAIR); \
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ev_global = buffers->get_ev_global_host(); \
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}
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#define IP_PRE_repack_for_offload(newton, separate_flag, nlocal, nall, \
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f_stride, x, q)
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#endif
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#define IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair, delx, dely, delz) \
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{ \
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if (vflag == 1) { \
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sv0 += ev_pre * delx * delx * fpair; \
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sv1 += ev_pre * dely * dely * fpair; \
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sv2 += ev_pre * delz * delz * fpair; \
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sv3 += ev_pre * delx * dely * fpair; \
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sv4 += ev_pre * delx * delz * fpair; \
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sv5 += ev_pre * dely * delz * fpair; \
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} \
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}
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#define IP_PRE_ev_tally_nbor3(vflag, fj, fk, delx, dely, delz, delr2) \
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{ \
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if (vflag == 1) { \
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sv0 += delx * fj[0] + delr2[0] * fk[0]; \
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sv1 += dely * fj[1] + delr2[1] * fk[1]; \
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sv2 += delz * fj[2] + delr2[2] * fk[2]; \
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sv3 += delx * fj[1] + delr2[0] * fk[1]; \
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sv4 += delx * fj[2] + delr2[0] * fk[2]; \
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sv5 += dely * fj[2] + delr2[1] * fk[2]; \
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} \
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}
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#define IP_PRE_ev_tally_nbor3v(vflag, fj0, fj1, fj2, delx, dely, delz) \
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{ \
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if (vflag == 1) { \
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sv0 += delx * fj0; \
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sv1 += dely * fj1; \
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sv2 += delz * fj2; \
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sv3 += delx * fj1; \
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sv4 += delx * fj2; \
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sv5 += dely * fj2; \
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} \
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}
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#define IP_PRE_ev_tally_bond(eflag, eatom, vflag, ebond, i1, i2, fbond, \
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delx, dely, delz, obond, force, newton, \
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nlocal, ov0, ov1, ov2, ov3, ov4, ov5) \
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{ \
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flt_t ev_pre; \
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if (newton) ev_pre = (flt_t)1.0; \
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else { \
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ev_pre = (flt_t)0.0; \
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if (i1 < nlocal) ev_pre += (flt_t)0.5; \
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if (i2 < nlocal) ev_pre += (flt_t)0.5; \
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} \
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\
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if (eflag) { \
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oebond += ev_pre * ebond; \
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if (eatom) { \
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flt_t halfeng = ebond * (flt_t)0.5; \
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if (newton || i1 < nlocal) f[i1].w += halfeng; \
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if (newton || i2 < nlocal) f[i2].w += halfeng; \
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} \
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} \
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\
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if (vflag) { \
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ov0 += ev_pre * (delx * delx * fbond); \
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ov1 += ev_pre * (dely * dely * fbond); \
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ov2 += ev_pre * (delz * delz * fbond); \
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ov3 += ev_pre * (delx * dely * fbond); \
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ov4 += ev_pre * (delx * delz * fbond); \
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ov5 += ev_pre * (dely * delz * fbond); \
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} \
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}
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#define IP_PRE_ev_tally_angle(eflag, eatom, vflag, eangle, i1, i2, i3, \
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f1x, f1y, f1z, f3x, f3y, f3z, delx1, \
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dely1, delz1, delx2, dely2, delz2, \
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oeangle, force, newton, nlocal, ov0, ov1, \
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ov2, ov3, ov4, ov5) \
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{ \
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flt_t ev_pre; \
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if (newton) ev_pre = (flt_t)1.0; \
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else { \
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ev_pre = (flt_t)0.0; \
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if (i1 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
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if (i2 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
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if (i3 < nlocal) ev_pre += (flt_t)0.3333333333333333; \
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} \
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\
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if (eflag) { \
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oeangle += ev_pre * eangle; \
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if (eatom) { \
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flt_t thirdeng = eangle * (flt_t)0.3333333333333333; \
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if (newton || i1 < nlocal) f[i1].w += thirdeng; \
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if (newton || i2 < nlocal) f[i2].w += thirdeng; \
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if (newton || i3 < nlocal) f[i3].w += thirdeng; \
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} \
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} \
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\
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if (vflag) { \
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ov0 += ev_pre * (delx1 * f1x + delx2 * f3x); \
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ov1 += ev_pre * (dely1 * f1y + dely2 * f3y); \
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ov2 += ev_pre * (delz1 * f1z + delz2 * f3z); \
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ov3 += ev_pre * (delx1 * f1y + delx2 * f3y); \
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ov4 += ev_pre * (delx1 * f1z + delx2 * f3z); \
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ov5 += ev_pre * (dely1 * f1z + dely2 * f3z); \
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} \
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}
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#define IP_PRE_ev_tally_dihed(eflag, eatom, vflag, deng, i1, i2, i3, i4,\
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f1x, f1y, f1z, f3x, f3y, f3z, f4x, f4y, \
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f4z, vb1x, vb1y, vb1z, vb2x, vb2y, vb2z, \
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vb3x, vb3y, vb3z,oedihedral, force, \
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newton, nlocal, ov0, ov1, ov2, ov3, ov4, \
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ov5) \
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{ \
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flt_t ev_pre; \
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if (newton) ev_pre = (flt_t)1.0; \
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|
else { \
|
|
ev_pre = (flt_t)0.0; \
|
|
if (i1 < nlocal) ev_pre += (flt_t)0.25; \
|
|
if (i2 < nlocal) ev_pre += (flt_t)0.25; \
|
|
if (i3 < nlocal) ev_pre += (flt_t)0.25; \
|
|
if (i4 < nlocal) ev_pre += (flt_t)0.25; \
|
|
} \
|
|
\
|
|
if (eflag) { \
|
|
oedihedral += ev_pre * deng; \
|
|
if (eatom) { \
|
|
flt_t qdeng = deng * (flt_t)0.25; \
|
|
if (newton || i1 < nlocal) f[i1].w += qdeng; \
|
|
if (newton || i2 < nlocal) f[i2].w += qdeng; \
|
|
if (newton || i3 < nlocal) f[i3].w += qdeng; \
|
|
if (newton || i4 < nlocal) f[i4].w += qdeng; \
|
|
} \
|
|
} \
|
|
\
|
|
if (vflag) { \
|
|
ov0 += ev_pre * (vb1x*f1x + vb2x*f3x + (vb3x+vb2x)*f4x); \
|
|
ov1 += ev_pre * (vb1y*f1y + vb2y*f3y + (vb3y+vb2y)*f4y); \
|
|
ov2 += ev_pre * (vb1z*f1z + vb2z*f3z + (vb3z+vb2z)*f4z); \
|
|
ov3 += ev_pre * (vb1x*f1y + vb2x*f3y + (vb3x+vb2x)*f4y); \
|
|
ov4 += ev_pre * (vb1x*f1z + vb2x*f3z + (vb3x+vb2x)*f4z); \
|
|
ov5 += ev_pre * (vb1y*f1z + vb2y*f3z + (vb3y+vb2y)*f4z); \
|
|
} \
|
|
}
|
|
|
|
#define IP_PRE_ev_tally_atom(evflag, eflag, vflag, f, fwtmp) \
|
|
{ \
|
|
if (evflag) { \
|
|
if (eflag) { \
|
|
f[i].w += fwtmp; \
|
|
oevdwl += sevdwl; \
|
|
} \
|
|
if (vflag == 1) { \
|
|
ov0 += sv0; \
|
|
ov1 += sv1; \
|
|
ov2 += sv2; \
|
|
ov3 += sv3; \
|
|
ov4 += sv4; \
|
|
ov5 += sv5; \
|
|
} \
|
|
} \
|
|
}
|
|
|
|
#define IP_PRE_ev_tally_atomq(evflag, eflag, vflag, f, fwtmp) \
|
|
{ \
|
|
if (evflag) { \
|
|
if (eflag) { \
|
|
f[i].w += fwtmp; \
|
|
oevdwl += sevdwl; \
|
|
oecoul += secoul; \
|
|
} \
|
|
if (vflag == 1) { \
|
|
ov0 += sv0; \
|
|
ov1 += sv1; \
|
|
ov2 += sv2; \
|
|
ov3 += sv3; \
|
|
ov4 += sv4; \
|
|
ov5 += sv5; \
|
|
} \
|
|
} \
|
|
}
|
|
|
|
#define IP_PRE_fdotr_acc_force(newton, evflag, eflag, vflag, eatom, \
|
|
nall, nlocal, minlocal, nthreads, \
|
|
f_start, f_stride, x, offload) \
|
|
{ \
|
|
int o_range; \
|
|
if (newton) \
|
|
o_range = nall; \
|
|
else \
|
|
o_range = nlocal; \
|
|
if (offload == 0) o_range -= minlocal; \
|
|
IP_PRE_omp_range_align(iifrom, iito, tid, o_range, nthreads, \
|
|
sizeof(acc_t)); \
|
|
\
|
|
int t_off = f_stride; \
|
|
if (eflag && eatom) { \
|
|
for (int t = 1; t < nthreads; t++) { \
|
|
_use_simd_pragma("vector nontemporal") \
|
|
_use_simd_pragma("novector") \
|
|
for (int n = iifrom; n < iito; n++) { \
|
|
f_start[n].x += f_start[n + t_off].x; \
|
|
f_start[n].y += f_start[n + t_off].y; \
|
|
f_start[n].z += f_start[n + t_off].z; \
|
|
f_start[n].w += f_start[n + t_off].w; \
|
|
} \
|
|
t_off += f_stride; \
|
|
} \
|
|
} else { \
|
|
for (int t = 1; t < nthreads; t++) { \
|
|
_use_simd_pragma("vector nontemporal") \
|
|
_use_simd_pragma("novector") \
|
|
for (int n = iifrom; n < iito; n++) { \
|
|
f_start[n].x += f_start[n + t_off].x; \
|
|
f_start[n].y += f_start[n + t_off].y; \
|
|
f_start[n].z += f_start[n + t_off].z; \
|
|
} \
|
|
t_off += f_stride; \
|
|
} \
|
|
} \
|
|
\
|
|
if (evflag) { \
|
|
if (vflag == 2) { \
|
|
const ATOM_T * _noalias const xo = x + minlocal; \
|
|
_use_simd_pragma("vector nontemporal") \
|
|
_use_simd_pragma("novector") \
|
|
for (int n = iifrom; n < iito; n++) { \
|
|
ov0 += f_start[n].x * xo[n].x; \
|
|
ov1 += f_start[n].y * xo[n].y; \
|
|
ov2 += f_start[n].z * xo[n].z; \
|
|
ov3 += f_start[n].y * xo[n].x; \
|
|
ov4 += f_start[n].z * xo[n].x; \
|
|
ov5 += f_start[n].z * xo[n].y; \
|
|
} \
|
|
} \
|
|
} \
|
|
}
|
|
|
|
}
|
|
|
|
#endif
|