| /*************************************************************************/ |
| /* */ |
| /* Copyright (c) 1994 Stanford University */ |
| /* */ |
| /* All rights reserved. */ |
| /* */ |
| /* Permission is given to use, copy, and modify this software for any */ |
| /* non-commercial purpose as long as this copyright notice is not */ |
| /* removed. All other uses, including redistribution in whole or in */ |
| /* part, are forbidden without prior written permission. */ |
| /* */ |
| /* This software is provided with absolutely no warranty and no */ |
| /* support. */ |
| /* */ |
| /*************************************************************************/ |
| |
| EXTERN_ENV |
| |
| #include <stdio.h> |
| |
| #include "parameters.h" |
| #include "mdvar.h" |
| #include "water.h" |
| #include "wwpot.h" |
| #include "cnst.h" |
| #include "mddata.h" |
| #include "fileio.h" |
| #include "split.h" |
| #include "global.h" |
| |
| /************************************************************************/ |
| |
| double MDMAIN(NFSV,NFRST,NSTEP,NRST,NPRINT,NSAVE,LKT,NORD1,ProcID) |
| int NFSV,NFRST,NSTEP,NRST,NPRINT,NSAVE,LKT,NORD1; |
| unsigned ProcID; |
| |
| { |
| |
| double TVIR = 0.0; |
| double TTMV = 0.0; |
| double TKIN = 0.0; |
| double XTT; |
| int i,j,k; |
| double POTA,POTR,POTRF; |
| double XVIR,AVGT,TEN; |
| struct link *curr_ptr; |
| struct list_of_boxes *new_box, *curr_box; |
| |
| for (i=start_end[ProcID]->box[XDIR][FIRST]; i<=start_end[ProcID]->box[XDIR][LAST]; i++) { |
| for (j=start_end[ProcID]->box[YDIR][FIRST]; j<=start_end[ProcID]->box[YDIR][LAST]; j++) { |
| for (k=start_end[ProcID]->box[ZDIR][FIRST]; k<=start_end[ProcID]->box[ZDIR][LAST]; k++) { |
| new_box = (box_list *) G_MALLOC(sizeof(box_list)); |
| new_box->coord[XDIR] = i; |
| new_box->coord[YDIR] = j; |
| new_box->coord[ZDIR] = k; |
| new_box->next_box = NULL; |
| curr_box = my_boxes[ProcID]; |
| if (curr_box == NULL) |
| my_boxes[ProcID] = new_box; |
| else { |
| while (curr_box->next_box != NULL) |
| curr_box = curr_box->next_box; |
| curr_box->next_box = new_box; |
| } /* else */ |
| } |
| } |
| } |
| |
| /* calculate initial value for acceleration */ |
| |
| INTRAF(&gl->VIR,ProcID); |
| |
| BARRIER(gl->start,NumProcs); |
| |
| INTERF(ACC,&gl->VIR,ProcID); |
| |
| BARRIER(gl->start, NumProcs); |
| |
| /* MOLECULAR DYNAMICS LOOP */ |
| |
| for (i=1;i <= NSTEP; i++) { |
| TTMV=TTMV+1.00; |
| |
| /* POSSIBLE ENHANCEMENT: Here's where one start measurements to avoid |
| cold-start effects. Recommended to do this at the beginning of the |
| second timestep; i.e. if (i == 2). |
| */ |
| |
| /* initialize various shared sums */ |
| if (ProcID == 0) { |
| int dir; |
| if (i >= 2) { |
| CLOCK(gl->trackstart); |
| } |
| gl->VIR = 0.0; |
| gl->POTA = 0.0; |
| gl->POTR = 0.0; |
| gl->POTRF = 0.0; |
| for (dir = XDIR; dir <= ZDIR; dir++) |
| gl->SUM[dir] = 0.0; |
| } |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->intrastart); |
| } |
| |
| BARRIER(gl->start, NumProcs); |
| |
| PREDIC(TLC,NORD1,ProcID); |
| INTRAF(&gl->VIR,ProcID); |
| |
| BARRIER(gl->start, NumProcs); |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->intraend); |
| gl->intratime += gl->intraend - gl->intrastart; |
| } |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->interstart); |
| } |
| |
| INTERF(FORCES,&gl->VIR,ProcID); |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->interend); |
| gl->intertime += gl->interend - gl->interstart; |
| } |
| |
| CORREC(PCC,NORD1,ProcID); |
| |
| BNDRY(ProcID); |
| |
| KINETI(NMOL,gl->SUM,HMAS,OMAS,ProcID); |
| |
| BARRIER(gl->start, NumProcs); |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->intraend); |
| gl->intratime += gl->intraend - gl->interend; |
| } |
| |
| TKIN=TKIN+gl->SUM[0]+gl->SUM[1]+gl->SUM[2]; |
| TVIR=TVIR-gl->VIR; |
| |
| /* CHECK if PRINTING AND/OR SAVING IS TO BE DONE */ |
| |
| if ( ((i % NPRINT) == 0) || ((NSAVE > 0) && ((i % NSAVE) == 0))) { |
| |
| /* if so, call poteng to compute potential energy. Note |
| that we are attributing all the time in poteng to intermolecular |
| computation although some of it is intramolecular (see poteng.C) */ |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->interstart); |
| } |
| |
| POTENG(&gl->POTA,&gl->POTR,&gl->POTRF,ProcID); |
| |
| BARRIER(gl->start, NumProcs); |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->interend); |
| gl->intertime += gl->interend - gl->interstart; |
| } |
| |
| POTA=gl->POTA*FPOT; |
| POTR=gl->POTR*FPOT; |
| POTRF=gl->POTRF*FPOT; |
| XVIR=TVIR*FPOT*0.50/TTMV; |
| AVGT=TKIN*FKIN*TEMP*2.00/(3.00*TTMV); |
| TEN=(gl->SUM[0]+gl->SUM[1]+gl->SUM[2])*FKIN; |
| XTT=POTA+POTR+POTRF+TEN; |
| |
| /* if it is time to print output as well ... */ |
| if ((i % NPRINT) == 0 && ProcID == 0) { |
| LOCK(gl->IOLock); |
| fprintf(six," %5d %14.5lf %12.5lf %12.5lf %12.5lf \n" |
| ,i,TEN,POTA,POTR,POTRF); |
| fprintf(six," %16.3lf %16.5lf %16.5lf\n",XTT,AVGT,XVIR); |
| fflush(six); |
| UNLOCK(gl->IOLock); |
| } |
| |
| } |
| |
| BARRIER(gl->start, NumProcs); |
| |
| if ((ProcID == 0) && (i >= 2)) { |
| CLOCK(gl->trackend); |
| gl->tracktime += gl->trackend - gl->trackstart; |
| } |
| |
| } /* for i */ |
| |
| return(XTT); |
| |
| } /* mdmain.c */ |
| |
| |
