forked from lijiext/lammps
Merge pull request #571 from hasanmetin/reaxc-omp-credits-update
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
This commit is contained in:
commit
fc6c10c9a9
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@ -12,11 +12,24 @@
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Hasan Metin Aktulga, Purdue University
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(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
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Contributing author:
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Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
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Hybrid and sub-group capabilities: Ray Shan (Sandia)
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------------------------------------------------------------------------- */
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Hybrid & sub-group capabilities added by Ray Shan (Materials Design)
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OpenMP based threading support for fix qeq/reax/omp added
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by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF),
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Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF)
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Integration of the pair_style reax/c/omp into the User-OMP package
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by Axel Kohlmeyer (Temple U.)
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Please cite the related publication:
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H. M. Aktulga, C. Knight, P. Coffman, K. A. O'Hearn, T. R. Shan,
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W. Jiang, "Optimizing the performance of reactive molecular dynamics
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simulations for multi-core architectures", International Journal of
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High Performance Computing Applications, to appear.
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------------------------------------------------------------------------- */
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#include <math.h>
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#include <stdio.h>
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@ -36,7 +49,6 @@
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#include "pair.h"
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#include "respa.h"
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#include "memory.h"
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#include "citeme.h"
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#include "error.h"
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#include "reaxc_defs.h"
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@ -192,46 +204,46 @@ void FixQEqReaxOMP::compute_H()
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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if (mask[i] & groupbit) {
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jlist = firstneigh[i];
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jnum = numneigh[i];
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mfill = H.firstnbr[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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dx = x[j][0] - x[i][0];
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dy = x[j][1] - x[i][1];
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dz = x[j][2] - x[i][2];
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r_sqr = SQR(dx) + SQR(dy) + SQR(dz);
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flag = 0;
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if (r_sqr <= SQR(swb)) {
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if (j < n) flag = 1;
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else if (tag[i] < tag[j]) flag = 1;
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else if (tag[i] == tag[j]) {
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if (dz > SMALL) flag = 1;
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else if (fabs(dz) < SMALL) {
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if (dy > SMALL) flag = 1;
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else if (fabs(dy) < SMALL && dx > SMALL) flag = 1;
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}
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}
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}
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if (flag) {
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H.jlist[mfill] = j;
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H.val[mfill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] );
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mfill++;
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}
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}
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H.numnbrs[i] = mfill - H.firstnbr[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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mfill = H.firstnbr[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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dx = x[j][0] - x[i][0];
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dy = x[j][1] - x[i][1];
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dz = x[j][2] - x[i][2];
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r_sqr = SQR(dx) + SQR(dy) + SQR(dz);
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flag = 0;
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if (r_sqr <= SQR(swb)) {
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if (j < n) flag = 1;
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else if (tag[i] < tag[j]) flag = 1;
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else if (tag[i] == tag[j]) {
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if (dz > SMALL) flag = 1;
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else if (fabs(dz) < SMALL) {
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if (dy > SMALL) flag = 1;
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else if (fabs(dy) < SMALL && dx > SMALL) flag = 1;
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}
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}
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}
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if (flag) {
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H.jlist[mfill] = j;
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H.val[mfill] = calculate_H( sqrt(r_sqr), shld[type[i]][type[j]] );
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mfill++;
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}
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}
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H.numnbrs[i] = mfill - H.firstnbr[i];
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}
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}
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if (mfill >= H.m) {
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char str[128];
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sprintf(str,"H matrix size has been exceeded: mfill=%d H.m=%d\n",
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mfill, H.m);
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mfill, H.m);
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error->warning(FLERR,str);
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error->all(FLERR,"Fix qeq/reax/omp has insufficient QEq matrix size");
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}
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@ -301,7 +313,7 @@ void FixQEqReaxOMP::pre_force(int vflag)
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if (dual_enabled) {
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matvecs = dual_CG(b_s, b_t, s, t); // OMP_TIMING inside dual_CG
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} else {
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matvecs_s = CG(b_s, s); // CG on s - parallel
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matvecs_s = CG(b_s, s); // CG on s - parallel
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#ifdef OMP_TIMING
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endTimeBase = MPI_Wtime();
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@ -311,7 +323,7 @@ void FixQEqReaxOMP::pre_force(int vflag)
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startTimeBase = endTimeBase;
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#endif
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matvecs_t = CG(b_t, t); // CG on t - parallel
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matvecs_t = CG(b_t, t); // CG on t - parallel
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#ifdef OMP_TIMING
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endTimeBase = MPI_Wtime();
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@ -378,23 +390,23 @@ void FixQEqReaxOMP::init_matvec()
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for (int ii = 0; ii < nn; ++ii) {
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i = ilist[ii];
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if (atom->mask[i] & groupbit) {
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/* init pre-conditioner for H and init solution vectors */
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Hdia_inv[i] = 1. / eta[ atom->type[i] ];
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b_s[i] = -chi[ atom->type[i] ];
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b_t[i] = -1.0;
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// Predictor Step
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double tp = 0.0;
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double sp = 0.0;
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for (int j=0; j<aspc_order+2; j++) {
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tp+= aspc_b[j] * t_hist[i][j];
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sp+= aspc_b[j] * s_hist[i][j];
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}
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// Corrector Step
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t[i] = aspc_omega * t_hist[i][0] + m_aspc_omega * tp;
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s[i] = aspc_omega * s_hist[i][0] + m_aspc_omega * sp;
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/* init pre-conditioner for H and init solution vectors */
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Hdia_inv[i] = 1. / eta[ atom->type[i] ];
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b_s[i] = -chi[ atom->type[i] ];
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b_t[i] = -1.0;
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// Predictor Step
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double tp = 0.0;
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double sp = 0.0;
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for (int j=0; j<aspc_order+2; j++) {
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tp+= aspc_b[j] * t_hist[i][j];
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sp+= aspc_b[j] * s_hist[i][j];
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}
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// Corrector Step
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t[i] = aspc_omega * t_hist[i][0] + m_aspc_omega * tp;
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s[i] = aspc_omega * s_hist[i][0] + m_aspc_omega * sp;
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}
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}
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@ -406,23 +418,23 @@ void FixQEqReaxOMP::init_matvec()
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for (int ii = 0; ii < nn; ++ii) {
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i = ilist[ii];
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if (atom->mask[i] & groupbit) {
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/* init pre-conditioner for H and init solution vectors */
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Hdia_inv[i] = 1. / eta[ atom->type[i] ];
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b_s[i] = -chi[ atom->type[i] ];
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b_t[i] = -1.0;
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/* linear extrapolation for s & t from previous solutions */
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//s[i] = 2 * s_hist[i][0] - s_hist[i][1];
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//t[i] = 2 * t_hist[i][0] - t_hist[i][1];
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/* quadratic extrapolation for s & t from previous solutions */
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//s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
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t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] );
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/* cubic extrapolation for s & t from previous solutions */
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s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
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//t[i] = 4*(t_hist[i][0]+t_hist[i][2])-(6*t_hist[i][1]+t_hist[i][3]);
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/* init pre-conditioner for H and init solution vectors */
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Hdia_inv[i] = 1. / eta[ atom->type[i] ];
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b_s[i] = -chi[ atom->type[i] ];
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b_t[i] = -1.0;
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/* linear extrapolation for s & t from previous solutions */
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//s[i] = 2 * s_hist[i][0] - s_hist[i][1];
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//t[i] = 2 * t_hist[i][0] - t_hist[i][1];
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/* quadratic extrapolation for s & t from previous solutions */
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//s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
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t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1] );
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/* cubic extrapolation for s & t from previous solutions */
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s[i] = 4*(s_hist[i][0]+s_hist[i][2])-(6*s_hist[i][1]+s_hist[i][3]);
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//t[i] = 4*(t_hist[i][0]+t_hist[i][2])-(6*t_hist[i][1]+t_hist[i][3]);
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}
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}
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}
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@ -514,7 +526,7 @@ int FixQEqReaxOMP::CG( double *b, double *x)
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#endif
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{
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MPI_Allreduce(&tmp1, &tmp2, 1, MPI_DOUBLE, MPI_SUM, world);
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alpha = sig_new / tmp2;
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tmp1 = 0.0;
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}
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@ -528,7 +540,7 @@ int FixQEqReaxOMP::CG( double *b, double *x)
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if (atom->mask[ii] & groupbit) {
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x[ii] += alpha * d[ii];
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r[ii] -= alpha * q[ii];
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// pre-conditioning
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p[ii] = r[ii] * Hdia_inv[ii];
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tmp1 += r[ii] * p[ii];
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@ -616,7 +628,7 @@ void FixQEqReaxOMP::sparse_matvec( sparse_matrix *A, double *x, double *b)
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#if defined(_OPENMP)
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#pragma omp barrier
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#pragma omp for schedule(dynamic,50)
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#endif
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#endif
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for (ii = 0; ii < nn; ++ii) {
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i = ilist[ii];
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if (atom->mask[i] & groupbit) {
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@ -846,9 +858,9 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2)
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{
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my_buf[0] = tmp1;
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my_buf[1] = tmp2;
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MPI_Allreduce(&my_buf, &buf, 2, MPI_DOUBLE, MPI_SUM, world);
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alpha_s = sig_new_s / buf[0];
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alpha_t = sig_new_t / buf[1];
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@ -865,14 +877,14 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2)
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int indxI = 2 * ii;
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x1[ii] += alpha_s * d[indxI ];
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x2[ii] += alpha_t * d[indxI+1];
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r[indxI ] -= alpha_s * q[indxI ];
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r[indxI+1] -= alpha_t * q[indxI+1];
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// pre-conditioning
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p[indxI ] = r[indxI ] * Hdia_inv[ii];
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p[indxI+1] = r[indxI+1] * Hdia_inv[ii];
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tmp1 += r[indxI ] * p[indxI ];
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tmp2 += r[indxI+1] * p[indxI+1];
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}
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@ -903,7 +915,7 @@ int FixQEqReaxOMP::dual_CG( double *b1, double *b2, double *x1, double *x2)
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ii = ilist[jj];
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if (atom->mask[ii] & groupbit) {
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int indxI = 2 * ii;
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d[indxI ] = p[indxI ] + beta_s * d[indxI ];
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d[indxI+1] = p[indxI+1] + beta_t * d[indxI+1];
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}
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|
|
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@ -11,16 +11,6 @@
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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: Hasan Metin Aktulga, Purdue University
|
||||
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(qeq/reax/omp,FixQEqReaxOMP)
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|
|
|
@ -12,12 +12,26 @@
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------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Hasan Metin Aktulga, Purdue University
|
||||
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
|
||||
Per-atom energy/virial added by Ray Shan (Sandia)
|
||||
Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added by
|
||||
Ray Shan (Sandia)
|
||||
------------------------------------------------------------------------- */
|
||||
Contributing author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Per-atom energy/virial added by Ray Shan (Materials Design, Inc.)
|
||||
Fix reax/c/bonds and fix reax/c/species for pair_style reax/c added
|
||||
by Ray Shan (Materials Design)
|
||||
|
||||
OpenMP based threading support for pair_style reax/c/omp added
|
||||
by Hasan Metin Aktulga (MSU), Chris Knight (ALCF), Paul Coffman (ALCF),
|
||||
Kurt O'Hearn (MSU), Ray Shan (Materials Design), Wei Jiang (ALCF)
|
||||
|
||||
Integration of the pair_style reax/c/omp into the User-OMP package
|
||||
by Axel Kohlmeyer (Temple U.)
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, C. Knight, P. Coffman, K. A. O'Hearn, T. R. Shan,
|
||||
W. Jiang, "Optimizing the performance of reactive molecular dynamics
|
||||
simulations for multi-core architectures", International Journal of
|
||||
High Performance Computing Applications, to appear.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "pair_reaxc_omp.h"
|
||||
#include "atom.h"
|
||||
|
@ -62,10 +76,21 @@ int ompTimingCount[LASTTIMINGINDEX];
|
|||
int ompTimingCGCount[LASTTIMINGINDEX];
|
||||
#endif
|
||||
|
||||
static const char cite_pair_reax_c_omp[] =
|
||||
"pair reax/c/omp and fix qeq/reax/omp command:\n\n"
|
||||
"@Article{Aktulga17,\n"
|
||||
" author = {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n"
|
||||
" title = {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n"
|
||||
" journal = {International Journal of High Performance Computing Applications},\n"
|
||||
" year = to appear\n"
|
||||
"}\n\n";
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairReaxCOMP::PairReaxCOMP(LAMMPS *lmp) : PairReaxC(lmp), ThrOMP(lmp, THR_PAIR)
|
||||
{
|
||||
if (lmp->citeme) lmp->citeme->add(cite_pair_reax_c_omp);
|
||||
|
||||
suffix_flag |= Suffix::OMP;
|
||||
system->pair_ptr = this;
|
||||
|
||||
|
|
|
@ -11,16 +11,6 @@
|
|||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Hasan Metin Aktulga, Purdue University
|
||||
(now at Lawrence Berkeley National Laboratory, hmaktulga@lbl.gov)
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(reax/c/omp,PairReaxCOMP)
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
||||
modify it under the terms of the GNU General Public License as
|
||||
|
|
|
@ -1,16 +1,18 @@
|
|||
/*----------------------------------------------------------------------
|
||||
PuReMD - Purdue ReaxFF Molecular Dynamics Program
|
||||
|
||||
Website: https://www.cs.purdue.edu/puremd
|
||||
|
||||
Copyright (2010) Purdue University
|
||||
Hasan Metin Aktulga, hmaktulga@lbl.gov
|
||||
Joseph Fogarty, jcfogart@mail.usf.edu
|
||||
Sagar Pandit, pandit@usf.edu
|
||||
Ananth Y Grama, ayg@cs.purdue.edu
|
||||
|
||||
Contributing authors:
|
||||
H. M. Aktulga, J. Fogarty, S. Pandit, A. Grama
|
||||
Corresponding author:
|
||||
Hasan Metin Aktulga, Michigan State University, hma@cse.msu.edu
|
||||
|
||||
Please cite the related publication:
|
||||
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
|
||||
"Parallel Reactive Molecular Dynamics: Numerical Methods and
|
||||
Algorithmic Techniques", Parallel Computing, in press.
|
||||
Algorithmic Techniques", Parallel Computing, 38 (4-5), 245-259
|
||||
|
||||
This program is free software; you can redistribute it and/or
|
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modify it under the terms of the GNU General Public License as
|
||||
|
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Reference in New Issue