void ServiceMgr::establish_server() { create_atoms(); // Operations in this routine must be atomic to avoid race conditions, // hence the server grab. XGrabServer (window_system().display()); Window current_server = XGetSelectionOwner (window_system().display(), _XA_OLIAS_WINDOW_ID); ON_DEBUG(printf ("Current OLIAS server is window 0x%lx\n", current_server)); // If no current server, we'll become the server. if (current_server == None) { ON_DEBUG(printf ("Attempting to become OLIAS server...")); ON_DEBUG(fflush (stdout)); current_server = XtWindow (window_system().toplevel()); // OK to use CurrentTime because there is no chance of contention. XSetSelectionOwner (window_system().display(), _XA_OLIAS_WINDOW_ID, current_server, CurrentTime); // Make sure it worked. current_server = XGetSelectionOwner (window_system().display(), _XA_OLIAS_WINDOW_ID); if (current_server == XtWindow (window_system().toplevel())) { client_event_manager().register_handler(this, window_system().toplevel()); ON_DEBUG(puts ("successful!")); } else { ON_DEBUG(puts ("failed!")); } } XUngrabServer (window_system().display()); }
KWindowSystemPrivate::KWindowSystemPrivate(int _what) : QWidget(0), NETRootInfo( QX11Info::display(), _what >= KWindowSystem::INFO_WINDOWS ? windows_properties : desktop_properties, 2, -1, false ), strutSignalConnected( false ), haveXfixes( false ), what( _what ) { KSystemEventFilter::installEventFilter(this); (void ) qApp->desktop(); //trigger desktop widget creation to select root window events #ifdef HAVE_XFIXES int errorBase; if ((haveXfixes = XFixesQueryExtension(QX11Info::display(), &xfixesEventBase, &errorBase))) { create_atoms(); XFixesSelectSelectionInput(QX11Info::display(), winId(), net_wm_cm, XFixesSetSelectionOwnerNotifyMask | XFixesSelectionWindowDestroyNotifyMask | XFixesSelectionClientCloseNotifyMask); compositingEnabled = XGetSelectionOwner(QX11Info::display(), net_wm_cm) != None; } #endif }
int main(int argc, char **argv) { //Common miniMD settings In in; in.datafile = NULL; int me=0; //local MPI rank int nprocs=1; //number of MPI ranks int num_threads=32; //number of Threads per Block threads int num_steps=-1; //number of timesteps (if -1 use value from lj.in) int system_size=-1; //size of the system (if -1 use value from lj.in) int check_safeexchange=0; //if 1 complain if atom moves further than 1 subdomain length between exchanges int do_safeexchange=0; //if 1 use safe exchange mode [allows exchange over multiple subdomains] int use_sse=0; //setting for SSE variant of miniMD only int screen_yaml=0; //print yaml output to screen also int yaml_output=0; //print yaml output int halfneigh=0; //1: use half neighborlist; 0: use full neighborlist; -1: use original miniMD version half neighborlist force char* input_file = NULL; int ghost_newton = 0; int skip_gpu = 999; int neighbor_size = -1; //OpenCL specific int platform = 0; int device = 0; int subdevice = -1; int ppn = 2; int use_tex = 0; int threads_per_atom = 1; int map_device=0; for(int i = 0; i < argc; i++) { if((strcmp(argv[i], "-i") == 0) || (strcmp(argv[i], "--input_file") == 0)) { input_file = argv[++i]; continue; } if((strcmp(argv[i],"-p")==0)||(strcmp(argv[i],"--platform")==0)) {platform=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-d")==0)||(strcmp(argv[i],"--device")==0)) {device=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-sd")==0)||(strcmp(argv[i],"--subdevice")==0)) {subdevice=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-sd_map")==0)||(strcmp(argv[i],"--subdevice_mapping")==0)) {subdevice=1-me%ppn; continue;} if((strcmp(argv[i],"-ng")==0)||(strcmp(argv[i],"--num_gpus")==0)) {ppn=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-dm")==0)||(strcmp(argv[i],"--device_map")==0)) {map_device=1; continue;} } MPI_Init(&argc, &argv); MPI_Comm_rank(MPI_COMM_WORLD, &me); MPI_Comm_size(MPI_COMM_WORLD, &nprocs); if(map_device) {device = me%ppn; if(device>=skip_gpu) device++;} OpenCLWrapper* opencl = new OpenCLWrapper; if( me == 0) printf("# Platforms: %i\n",opencl->num_platforms); printf("# Proc: %i using device %i\n",me,device); opencl->Init(argc,argv,device,device+1,NULL,platform,subdevice); int error = 0; if(input_file == NULL) error = input(in, "in.lj.miniMD"); else error = input(in, input_file); if (error) { MPI_Finalize(); exit(0); } for(int i=0;i<argc;i++) { if((strcmp(argv[i],"-t")==0)||(strcmp(argv[i],"--num_threads")==0)) {num_threads=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-n")==0)||(strcmp(argv[i],"--nsteps")==0)) {num_steps=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-s")==0)||(strcmp(argv[i],"--size")==0)) {system_size=atoi(argv[++i]); continue;} if((strcmp(argv[i],"--half_neigh")==0)) {halfneigh=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-sse")==0)) {use_sse=atoi(argv[++i]); continue;} if((strcmp(argv[i],"--check_exchange")==0)) {check_safeexchange=1; continue;} if((strcmp(argv[i],"-o")==0)||(strcmp(argv[i],"--yaml_output")==0)) {yaml_output=atoi(argv[++i]); continue;} if((strcmp(argv[i],"--yaml_screen")==0)) {screen_yaml=1; continue;} if((strcmp(argv[i], "-f") == 0) || (strcmp(argv[i], "--data_file") == 0)) { if(in.datafile == NULL) in.datafile = new char[1000]; strcpy(in.datafile, argv[++i]); continue; } if((strcmp(argv[i], "-u") == 0) || (strcmp(argv[i], "--units") == 0)) { in.units = strcmp(argv[++i], "metal") == 0 ? 1 : 0; continue; } if((strcmp(argv[i], "-p") == 0) || (strcmp(argv[i], "--force") == 0)) { in.forcetype = strcmp(argv[++i], "eam") == 0 ? FORCEEAM : FORCELJ; continue; } if((strcmp(argv[i], "-gn") == 0) || (strcmp(argv[i], "--ghost_newton") == 0)) { ghost_newton = atoi(argv[++i]); continue; } if((strcmp(argv[i], "--skip_gpu") == 0)) { skip_gpu = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-b") == 0) || (strcmp(argv[i], "--neigh_bins") == 0)) { neighbor_size = atoi(argv[++i]); continue; } if((strcmp(argv[i],"-tex")==0)||(strcmp(argv[i],"--texture")==0)) {use_tex=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-tpa")==0)) {threads_per_atom=atoi(argv[++i]); continue;} if((strcmp(argv[i],"-h")==0)||(strcmp(argv[i],"--help")==0)) { printf("\n---------------------------------------------------------\n"); printf("-------------" VARIANT_STRING "------------\n"); printf("---------------------------------------------------------\n\n"); printf("miniMD is a simple, parallel molecular dynamics (MD) code,\n" "which is part of the Mantevo project at Sandia National\n" "Laboratories ( http://www.mantevo.org ).\n" "The original authors of MPI based miniMD are Steve Plimpton ([email protected]) ,\n" "Paul Crozier ([email protected]) with current versions \n" "written by Christian Trott ([email protected]).\n\n"); printf("Commandline Options:\n"); printf("\n Execution configuration:\n"); printf("\t-t / --num_threads <threads>: set number of threads per block (default 32)\n"); printf("\t--half_neigh <int>: use half neighborlists (default 0)\n" "\t 0: full neighborlist\n" "\t 1: half neighborlist (not supported in OpenCL variant)\n" "\t -1: original miniMD half neighborlist force \n" "\t (not supported in OpenCL variant)\n"); printf("\t-d / --device <int>: select device (default 0)\n"); printf("\t-dm / --device_map: map devices to MPI ranks\n"); printf("\t-ng / --num_gpus <int>: give number of GPUs per Node (used in conjuction with -dm\n" "\t to determine device id: 'id=mpi_rank%%ng' (default 2)\n"); printf("\t--skip_gpu <int>: skip the specified gpu when assigning devices to MPI ranks\n" "\t used in conjunction with -dm (but must come first in arg list)\n"); printf("\t-p / --platform <int>: select platform (default 0)\n"); printf("\t-sse <sse_version>: use explicit sse intrinsics (use miniMD-SSE variant)\n"); printf("\t-gn / --ghost_newton <int>: set usage of newtons third law for ghost atoms\n" "\t (only applicable with half neighborlists)\n"); printf("\n Simulation setup:\n"); printf("\t-i / --input_file <string>: set input file to be used (default: in.lj.miniMD)\n"); printf("\t-n / --nsteps <nsteps>: set number of timesteps for simulation\n"); printf("\t-s / --size <size>: set linear dimension of systembox and neighbor bins\n"); printf("\t-b / --neigh_bins <int>: set linear dimension of neighbor bin grid\n"); printf("\t-u / --units <string>: set units (lj or metal), see LAMMPS documentation\n"); printf("\t-p / --force <string>: set interaction model (lj or eam)\n"); printf("\t-f / --data_file <string>: read configuration from LAMMPS data file\n"); printf("\n Miscelaneous:\n"); printf("\t--check_exchange: check whether atoms moved further than subdomain width\n"); printf("\t--safe_exchange: perform exchange communication with all MPI processes\n" "\t within rcut_neighbor (outer force cutoff)\n"); printf("\t--yaml_output <int>: level of yaml output (default 0)\n"); printf("\t--yaml_screen: write yaml output also to screen\n"); printf("\t-tex / --texture <int>: use texture cache in force kernel (default 0)\n"); printf("\t-h / --help: display this help message\n\n"); printf("---------------------------------------------------------\n\n"); exit(0); } } Atom atom; Force force; Neighbor neighbor; Integrate integrate; Thermo thermo; Comm comm; Timer timer; ThreadData threads; if(in.forcetype == FORCEEAM) { printf("ERROR: " VARIANT_STRING " does not yet support EAM simulations. Exiting.\n"); MPI_Finalize(); exit(0); } if(ghost_newton!=0) { if(me ==0 ) printf("ERROR: -ghost_newton %i is not supported in " VARIANT_STRING ". Exiting.\n",ghost_newton); MPI_Finalize(); exit(0); } if(halfneigh!=0) { if(me ==0 ) printf("ERROR: -half_neigh %i is not supported in " VARIANT_STRING ". Exiting.\n",halfneigh); MPI_Finalize(); exit(0); } if(halfneigh!=0) { if(me ==0 ) printf("ERROR: -half_neigh %i is not supported in " VARIANT_STRING ". Exiting.\n",halfneigh); MPI_Finalize(); exit(0); } if(use_tex!=0) { if(me ==0 ) printf("ERROR: -tex %i is currently broken. Exiting.\n",use_tex); MPI_Finalize(); exit(0); } if(use_sse) { #ifndef VARIANT_SSE if(me ==0 ) printf("ERROR: Trying to run with -sse with miniMD reference version. Use SSE variant instead. Exiting.\n"); MPI_Finalize(); exit(0); #endif } threads.mpi_me=me; threads.mpi_num_threads=nprocs; threads.omp_me=0; threads.omp_num_threads=num_threads; atom.threads = &threads; comm.threads = &threads; force.threads = &threads; integrate.threads = &threads; neighbor.threads = &threads; thermo.threads = &threads; opencl->blockdim = num_threads; atom.threads_per_atom = threads_per_atom; atom.use_tex = use_tex; comm.do_safeexchange=do_safeexchange; force.use_sse=use_sse; neighbor.halfneigh=halfneigh; compile_kernels(opencl); integrate.opencl = opencl; force.opencl = opencl; neighbor.opencl = opencl; atom.opencl = opencl; comm.opencl = opencl; if(num_steps > 0) in.ntimes = num_steps; if(system_size > 0) { in.nx = system_size; in.ny = system_size; in.nz = system_size; } if(neighbor_size > 0) { neighbor.nbinx = neighbor_size; neighbor.nbiny = neighbor_size; neighbor.nbinz = neighbor_size; } if(neighbor_size < 0 && in.datafile == NULL) { MMD_float neighscale = 5.0 / 6.0; neighbor.nbinx = neighscale * in.nx; neighbor.nbiny = neighscale * in.ny; neighbor.nbinz = neighscale * in.ny; } if(neighbor_size < 0 && in.datafile) neighbor.nbinx = -1; if(neighbor.nbinx == 0) neighbor.nbinx = 1; if(neighbor.nbiny == 0) neighbor.nbiny = 1; if(neighbor.nbinz == 0) neighbor.nbinz = 1; integrate.ntimes = in.ntimes; integrate.dt = in.dt; neighbor.every = in.neigh_every; neighbor.cutneigh = in.neigh_cut; force.cutforce = in.force_cut; thermo.nstat = in.thermo_nstat; if(me == 0) printf("# Create System:\n"); if(in.datafile) { read_lammps_data(atom, comm, neighbor, integrate, thermo, in.datafile, in.units); MMD_float volume = atom.box.xprd * atom.box.yprd * atom.box.zprd; in.rho = 1.0 * atom.natoms / volume; force.setup(); } else { create_box(atom, in.nx, in.ny, in.nz, in.rho); comm.setup(neighbor.cutneigh, atom); neighbor.setup(atom); integrate.setup(); force.setup(); create_atoms(atom, in.nx, in.ny, in.nz, in.rho); thermo.setup(in.rho, integrate, atom, in.units); create_velocity(in.t_request, atom, thermo); } if(me == 0) printf("# Done .... \n"); if(me == 0) { fprintf(stdout, "# " VARIANT_STRING " output ...\n"); fprintf(stdout, "# Systemparameters: \n"); fprintf(stdout, "\t# MPI processes: %i\n", neighbor.threads->mpi_num_threads); fprintf(stdout, "\t# OpenMP threads: %i\n", neighbor.threads->omp_num_threads); fprintf(stdout, "\t# Inputfile: %s\n", input_file == 0 ? "in.lj.miniMD" : input_file); fprintf(stdout, "\t# Datafile: %s\n", in.datafile ? in.datafile : "None"); fprintf(stdout, "\t# ForceStyle: %s\n", in.forcetype == FORCELJ ? "LJ" : "EAM"); fprintf(stdout, "\t# Units: %s\n", in.units == 0 ? "LJ" : "METAL"); fprintf(stdout, "\t# Atoms: %i\n", atom.natoms); fprintf(stdout, "\t# System size: %2.2lf %2.2lf %2.2lf (unit cells: %i %i %i)\n", atom.box.xprd, atom.box.yprd, atom.box.zprd, in.nx, in.ny, in.nz); fprintf(stdout, "\t# Density: %lf\n", in.rho); fprintf(stdout, "\t# Force cutoff: %lf\n", force.cutforce); fprintf(stdout, "\t# Neigh cutoff: %lf\n", neighbor.cutneigh); fprintf(stdout, "\t# Half neighborlists: %i\n", neighbor.halfneigh); fprintf(stdout, "\t# Neighbor bins: %i %i %i\n", neighbor.nbinx, neighbor.nbiny, neighbor.nbinz); fprintf(stdout, "\t# Neighbor frequency: %i\n", neighbor.every); fprintf(stdout, "\t# Timestep size: %lf\n", integrate.dt); fprintf(stdout, "\t# Thermo frequency: %i\n", thermo.nstat); fprintf(stdout, "\t# Ghost Newton: %i\n", ghost_newton); fprintf(stdout, "\t# Use SSE intrinsics: %i\n", force.use_sse); fprintf(stdout, "\t# Do safe exchange: %i\n", comm.do_safeexchange); fprintf(stdout, "\t# Size of float: %i\n\n",sizeof(MMD_float)); } comm.exchange(atom); comm.borders(atom); atom.d_x->upload(); atom.d_v->upload(); //atom.d_vold->upload(); neighbor.build(atom); if (me == 0) printf("# Starting dynamics ...\n"); if (me == 0) printf("# Timestep T U P Time\n"); thermo.compute(0,atom,neighbor,force,timer,comm); force.compute(atom,neighbor,comm.me); timer.barrier_start(TIME_TOTAL); integrate.run(atom,force,neighbor,comm,thermo,timer); timer.barrier_stop(TIME_TOTAL); int natoms; MPI_Allreduce(&atom.nlocal,&natoms,1,MPI_INT,MPI_SUM,MPI_COMM_WORLD); thermo.compute(-1,atom,neighbor,force,timer,comm); if(me == 0) { double time_other=timer.array[TIME_TOTAL]-timer.array[TIME_FORCE]-timer.array[TIME_NEIGH]-timer.array[TIME_COMM]; printf("\n\n"); printf("# Performance Summary:\n"); printf("# MPI_proc OMP_threads nsteps natoms t_total t_force t_neigh t_comm t_other performance perf/thread grep_string t_extra\n"); printf("%i %i %i %i %lf %lf %lf %lf %lf %lf %lf PERF_SUMMARY %lf\n\n\n", nprocs,num_threads,integrate.ntimes,natoms, timer.array[TIME_TOTAL],timer.array[TIME_FORCE],timer.array[TIME_NEIGH],timer.array[TIME_COMM],time_other, 1.0*natoms*integrate.ntimes/timer.array[TIME_TOTAL],1.0*natoms*integrate.ntimes/timer.array[TIME_TOTAL]/nprocs/num_threads,timer.array[TIME_TEST]); } if(yaml_output) output(in,atom,force,neighbor,comm,thermo,integrate,timer,screen_yaml); MPI_Barrier(MPI_COMM_WORLD); MPI_Finalize(); delete opencl; return 0; }
int main(int argc, char** argv) { In in; in.datafile = NULL; int me = 0; //local MPI rank int nprocs = 1; //number of MPI ranks int num_threads = 1; //number of OpenMP threads int num_steps = -1; //number of timesteps (if -1 use value from lj.in) int system_size = -1; //size of the system (if -1 use value from lj.in) int nx = -1; int ny = -1; int nz = -1; int check_safeexchange = 0; //if 1 complain if atom moves further than 1 subdomain length between exchanges int do_safeexchange = 0; //if 1 use safe exchange mode [allows exchange over multiple subdomains] int use_sse = 0; //setting for SSE variant of miniMD only int screen_yaml = 0; //print yaml output to screen also int yaml_output = 0; //print yaml output int halfneigh = 1; //1: use half neighborlist; 0: use full neighborlist; -1: use original miniMD version half neighborlist force int teams = 1; int device = 0; int neighbor_size = -1; char* input_file = NULL; int ghost_newton = 1; int sort = -1; for(int i = 0; i < argc; i++) { if((strcmp(argv[i], "-i") == 0) || (strcmp(argv[i], "--input_file") == 0)) { input_file = argv[++i]; continue; } } MPI_Init(&argc, &argv); MPI_Comm_rank(MPI_COMM_WORLD, &me); MPI_Comm_size(MPI_COMM_WORLD, &nprocs); int error = 0; if(input_file == NULL) error = input(in, "in.lj.miniMD"); else error = input(in, input_file); if(error) { MPI_Finalize(); exit(0); } for(int i = 0; i < argc; i++) { if((strcmp(argv[i], "-t") == 0) || (strcmp(argv[i], "--num_threads") == 0)) { num_threads = atoi(argv[++i]); continue; } if((strcmp(argv[i], "--teams") == 0)) { teams = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-n") == 0) || (strcmp(argv[i], "--nsteps") == 0)) { num_steps = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-s") == 0) || (strcmp(argv[i], "--size") == 0)) { system_size = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-nx") == 0)) { nx = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-ny") == 0)) { ny = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-nz") == 0)) { nz = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-b") == 0) || (strcmp(argv[i], "--neigh_bins") == 0)) { neighbor_size = atoi(argv[++i]); continue; } if((strcmp(argv[i], "--half_neigh") == 0)) { halfneigh = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-sse") == 0)) { use_sse = atoi(argv[++i]); continue; } if((strcmp(argv[i], "--check_exchange") == 0)) { check_safeexchange = 1; continue; } if((strcmp(argv[i], "--sort") == 0)) { sort = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-o") == 0) || (strcmp(argv[i], "--yaml_output") == 0)) { yaml_output = atoi(argv[++i]); continue; } if((strcmp(argv[i], "--yaml_screen") == 0)) { screen_yaml = 1; continue; } if((strcmp(argv[i], "-f") == 0) || (strcmp(argv[i], "--data_file") == 0)) { if(in.datafile == NULL) in.datafile = new char[1000]; strcpy(in.datafile, argv[++i]); continue; } if((strcmp(argv[i], "-u") == 0) || (strcmp(argv[i], "--units") == 0)) { in.units = strcmp(argv[++i], "metal") == 0 ? 1 : 0; continue; } if((strcmp(argv[i], "-p") == 0) || (strcmp(argv[i], "--force") == 0)) { in.forcetype = strcmp(argv[++i], "eam") == 0 ? FORCEEAM : FORCELJ; continue; } if((strcmp(argv[i], "-gn") == 0) || (strcmp(argv[i], "--ghost_newton") == 0)) { ghost_newton = atoi(argv[++i]); continue; } if((strcmp(argv[i], "-h") == 0) || (strcmp(argv[i], "--help") == 0)) { printf("\n-----------------------------------------------------------------------------------------------------------\n"); printf("-------------" VARIANT_STRING "--------------------\n"); printf("-------------------------------------------------------------------------------------------------------------\n\n"); printf("miniMD is a simple, parallel molecular dynamics (MD) code,\n" "which is part of the Mantevo project at Sandia National\n" "Laboratories ( http://www.mantevo.org ).\n" "The original authors of miniMD are Steve Plimpton ([email protected]) ,\n" "Paul Crozier ([email protected]) with current\n" "versions written by Christian Trott ([email protected]).\n\n"); printf("Commandline Options:\n"); printf("\n Execution configuration:\n"); printf("\t--teams <nteams>: set number of thread-teams used per MPI rank (default 1)\n"); printf("\t-t / --num_threads <threads>: set number of threads per thread-team (default 1)\n"); printf("\t--half_neigh <int>: use half neighborlists (default 1)\n" "\t 0: full neighborlist\n" "\t 1: half neighborlist\n" "\t -1: original miniMD half neighborlist force (not OpenMP safe)\n"); printf("\t-d / --device <int>: choose device to use (only applicable for GPU execution)\n"); printf("\t-dm / --device_map: map devices to MPI ranks\n"); printf("\t-ng / --num_gpus <int>: give number of GPUs per Node (used in conjuction with -dm\n" "\t to determine device id: 'id=mpi_rank%%ng' (default 2)\n"); printf("\t--skip_gpu <int>: skip the specified gpu when assigning devices to MPI ranks\n" "\t used in conjunction with -dm (but must come first in arg list)\n"); printf("\t-sse <sse_version>: use explicit sse intrinsics (use miniMD-SSE variant)\n"); printf("\t-gn / --ghost_newton <int>: set usage of newtons third law for ghost atoms\n" "\t (only applicable with half neighborlists)\n"); printf("\n Simulation setup:\n"); printf("\t-i / --input_file <string>: set input file to be used (default: in.lj.miniMD)\n"); printf("\t-n / --nsteps <int>: set number of timesteps for simulation\n"); printf("\t-s / --size <int>: set linear dimension of systembox\n"); printf("\t-nx/-ny/-nz <int>: set linear dimension of systembox in x/y/z direction\n"); printf("\t-b / --neigh_bins <int>: set linear dimension of neighbor bin grid\n"); printf("\t-u / --units <string>: set units (lj or metal), see LAMMPS documentation\n"); printf("\t-p / --force <string>: set interaction model (lj or eam)\n"); printf("\t-f / --data_file <string>: read configuration from LAMMPS data file\n"); printf("\n Miscelaneous:\n"); printf("\t--check_exchange: check whether atoms moved further than subdomain width\n"); printf("\t--safe_exchange: perform exchange communication with all MPI processes\n" "\t within rcut_neighbor (outer force cutoff)\n"); printf("\t--sort <n>: resort atoms (simple bins) every <n> steps (default: use reneigh frequency; never=0)"); printf("\t-o / --yaml_output <int>: level of yaml output (default 1)\n"); printf("\t--yaml_screen: write yaml output also to screen\n"); printf("\t-h / --help: display this help message\n\n"); printf("---------------------------------------------------------\n\n"); exit(0); } } Atom atom; Neighbor neighbor; Integrate integrate; Thermo thermo; Comm comm; Timer timer; ThreadData threads; Force* force; if(in.forcetype == FORCEEAM) { force = (Force*) new ForceEAM(); if(ghost_newton == 1) { if(me == 0) printf("# EAM currently requires '--ghost_newton 0'; Changing setting now.\n"); ghost_newton = 0; } } if(in.forcetype == FORCELJ) force = (Force*) new ForceLJ(); threads.mpi_me = me; threads.mpi_num_threads = nprocs; threads.omp_me = 0; threads.omp_num_threads = num_threads; atom.threads = &threads; comm.threads = &threads; force->threads = &threads; integrate.threads = &threads; neighbor.threads = &threads; thermo.threads = &threads; force->epsilon = in.epsilon; force->sigma = in.sigma; force->sigma6 = in.sigma*in.sigma*in.sigma*in.sigma*in.sigma*in.sigma; neighbor.ghost_newton = ghost_newton; omp_set_num_threads(num_threads); neighbor.timer = &timer; force->timer = &timer; comm.check_safeexchange = check_safeexchange; comm.do_safeexchange = do_safeexchange; force->use_sse = use_sse; neighbor.halfneigh = halfneigh; if(halfneigh < 0) force->use_oldcompute = 1; if(use_sse) { #ifdef VARIANT_REFERENCE if(me == 0) printf("ERROR: Trying to run with -sse with miniMD reference version. Use SSE variant instead. Exiting.\n"); MPI_Finalize(); exit(0); #endif } if(num_steps > 0) in.ntimes = num_steps; if(system_size > 0) { in.nx = system_size; in.ny = system_size; in.nz = system_size; } if(nx > 0) { in.nx = nx; if(ny > 0) in.ny = ny; else if(system_size < 0) in.ny = nx; if(nz > 0) in.nz = nz; else if(system_size < 0) in.nz = nx; } if(neighbor_size > 0) { neighbor.nbinx = neighbor_size; neighbor.nbiny = neighbor_size; neighbor.nbinz = neighbor_size; } if(neighbor_size < 0 && in.datafile == NULL) { MMD_float neighscale = 5.0 / 6.0; neighbor.nbinx = neighscale * in.nx; neighbor.nbiny = neighscale * in.ny; neighbor.nbinz = neighscale * in.nz; } if(neighbor_size < 0 && in.datafile) neighbor.nbinx = -1; if(neighbor.nbinx == 0) neighbor.nbinx = 1; if(neighbor.nbiny == 0) neighbor.nbiny = 1; if(neighbor.nbinz == 0) neighbor.nbinz = 1; integrate.ntimes = in.ntimes; integrate.dt = in.dt; integrate.sort_every = sort>0?sort:(sort<0?in.neigh_every:0); neighbor.every = in.neigh_every; neighbor.cutneigh = in.neigh_cut; force->cutforce = in.force_cut; thermo.nstat = in.thermo_nstat; if(me == 0) printf("# Create System:\n"); if(in.datafile) { read_lammps_data(atom, comm, neighbor, integrate, thermo, in.datafile, in.units); MMD_float volume = atom.box.xprd * atom.box.yprd * atom.box.zprd; in.rho = 1.0 * atom.natoms / volume; force->setup(); if(in.forcetype == FORCEEAM) atom.mass = force->mass; } else { create_box(atom, in.nx, in.ny, in.nz, in.rho); comm.setup(neighbor.cutneigh, atom); neighbor.setup(atom); integrate.setup(); force->setup(); if(in.forcetype == FORCEEAM) atom.mass = force->mass; create_atoms(atom, in.nx, in.ny, in.nz, in.rho); thermo.setup(in.rho, integrate, atom, in.units); create_velocity(in.t_request, atom, thermo); } if(me == 0) printf("# Done .... \n"); if(me == 0) { fprintf(stdout, "# " VARIANT_STRING " output ...\n"); fprintf(stdout, "# Run Settings: \n"); fprintf(stdout, "\t# MPI processes: %i\n", neighbor.threads->mpi_num_threads); fprintf(stdout, "\t# OpenMP threads: %i\n", neighbor.threads->omp_num_threads); fprintf(stdout, "\t# Inputfile: %s\n", input_file == 0 ? "in.lj.miniMD" : input_file); fprintf(stdout, "\t# Datafile: %s\n", in.datafile ? in.datafile : "None"); fprintf(stdout, "# Physics Settings: \n"); fprintf(stdout, "\t# ForceStyle: %s\n", in.forcetype == FORCELJ ? "LJ" : "EAM"); fprintf(stdout, "\t# Force Parameters: %2.2lf %2.2lf\n",in.epsilon,in.sigma); fprintf(stdout, "\t# Units: %s\n", in.units == 0 ? "LJ" : "METAL"); fprintf(stdout, "\t# Atoms: %i\n", atom.natoms); fprintf(stdout, "\t# System size: %2.2lf %2.2lf %2.2lf (unit cells: %i %i %i)\n", atom.box.xprd, atom.box.yprd, atom.box.zprd, in.nx, in.ny, in.nz); fprintf(stdout, "\t# Density: %lf\n", in.rho); fprintf(stdout, "\t# Force cutoff: %lf\n", force->cutforce); fprintf(stdout, "\t# Timestep size: %lf\n", integrate.dt); fprintf(stdout, "# Technical Settings: \n"); fprintf(stdout, "\t# Neigh cutoff: %lf\n", neighbor.cutneigh); fprintf(stdout, "\t# Half neighborlists: %i\n", neighbor.halfneigh); fprintf(stdout, "\t# Neighbor bins: %i %i %i\n", neighbor.nbinx, neighbor.nbiny, neighbor.nbinz); fprintf(stdout, "\t# Neighbor frequency: %i\n", neighbor.every); fprintf(stdout, "\t# Sorting frequency: %i\n", integrate.sort_every); fprintf(stdout, "\t# Thermo frequency: %i\n", thermo.nstat); fprintf(stdout, "\t# Ghost Newton: %i\n", ghost_newton); fprintf(stdout, "\t# Use intrinsics: %i\n", force->use_sse); fprintf(stdout, "\t# Do safe exchange: %i\n", comm.do_safeexchange); fprintf(stdout, "\t# Size of float: %i\n\n", (int) sizeof(MMD_float)); } comm.exchange(atom); if(sort>0) atom.sort(neighbor); comm.borders(atom); force->evflag = 1; #pragma omp parallel { neighbor.build(atom); force->compute(atom, neighbor, comm, me); } if(neighbor.halfneigh && neighbor.ghost_newton) comm.reverse_communicate(atom); if(me == 0) printf("# Starting dynamics ...\n"); if(me == 0) printf("# Timestep T U P Time\n"); #pragma omp parallel { thermo.compute(0, atom, neighbor, force, timer, comm); } timer.barrier_start(TIME_TOTAL); integrate.run(atom, force, neighbor, comm, thermo, timer); timer.barrier_stop(TIME_TOTAL); int natoms; MPI_Allreduce(&atom.nlocal, &natoms, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD); force->evflag = 1; force->compute(atom, neighbor, comm, me); if(neighbor.halfneigh && neighbor.ghost_newton) comm.reverse_communicate(atom); thermo.compute(-1, atom, neighbor, force, timer, comm); if(me == 0) { double time_other = timer.array[TIME_TOTAL] - timer.array[TIME_FORCE] - timer.array[TIME_NEIGH] - timer.array[TIME_COMM]; printf("\n\n"); printf("# Performance Summary:\n"); printf("# MPI_proc OMP_threads nsteps natoms t_total t_force t_neigh t_comm t_other performance perf/thread grep_string t_extra\n"); printf("%i %i %i %i %lf %lf %lf %lf %lf %lf %lf PERF_SUMMARY %lf\n\n\n", nprocs, num_threads, integrate.ntimes, natoms, timer.array[TIME_TOTAL], timer.array[TIME_FORCE], timer.array[TIME_NEIGH], timer.array[TIME_COMM], time_other, 1.0 * natoms * integrate.ntimes / timer.array[TIME_TOTAL], 1.0 * natoms * integrate.ntimes / timer.array[TIME_TOTAL] / nprocs / num_threads, timer.array[TIME_TEST]); } if(yaml_output) output(in, atom, force, neighbor, comm, thermo, integrate, timer, screen_yaml); delete force; MPI_Barrier(MPI_COMM_WORLD); MPI_Finalize(); return 0; }