Changeset 31550cb
- Timestamp:
- 11/19/09 11:29:07 (14 years ago)
- Branches:
- master
- Children:
- 5ae43a7
- Parents:
- 0f06b4a
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
INCL.H
r0f06b4a r31550cb 7 7 integer mxhbac, mxtybl, mxtyba, mxtyto, mxrt, mxvrrt, mxrtsu 8 8 integer nrsty 9 integer MAXLOGLEVEL, LOGFILEUNIT 9 10 double precision pi, pi2, pi4, crd, cdr, zero, one 10 11 integer izero, ione … … 56 57 integer workPerProcessor(0:mxml, 0:MAX_PROC) 57 58 common/paral/myrank,no,my_mpi_comm,workPerProcessor 59 integer beta 58 60 common /bet/beta 59 61 !== For solvent============================ -
partem_p.f
r0f06b4a r31550cb 186 186 187 187 BETA = pbe(inode(rep_id+1)) 188 e_min = e_minp( inode(rep_id+1))189 h_max = h_maxp( inode(rep_id+1))190 write (*,*) "E_min=",e_min," for ", intem(rep_id + 1)188 e_min = e_minp(rep_id+1) 189 h_max = h_maxp(rep_id+1) 190 write (*,*) "E_min=",e_min," for ", rep_id + 1 191 191 eol=energy() 192 192 if(.not.newsta.and.abs(yol(rep_id + 1) - eol).gt.0.1) then … … 250 250 e_min = eol 251 251 filebase = "c_emin_0000.pdb" 252 call outpdb(0, fileNameMP(filebase, 8, 11, j))252 call outpdb(0, fileNameMP(filebase, 8, 11, i)) 253 253 filebase = "c_emin_0000.var" 254 call outvar(0, fileNameMP(filebase, 8, 11, j))254 call outvar(0, fileNameMP(filebase, 8, 11, i)) 255 255 filebase = "c_emin_0000.dat" 256 open(15, file=fileNameMP(filebase, 8, 11, j),256 open(15, file=fileNameMP(filebase, 8, 11, i), 257 257 & status="unknown") 258 258 ! write(15,'(i8,2i4,f6.2,2f8.2,5i8)') iold,i,j,pbe(i), 259 write(15,*) iold, i,j,pbe(i),259 write(15,*) iold,j,i,beta, 260 260 & eol, eyab, eysl, eyel, eyvw, eyhb, eyvr, eysmi,asa, 261 261 & vdvol, rgy, nhel, nbet, mhb, imhb, nctot,ncnat … … 269 269 h_max = mhb + imhb 270 270 filebase = "c_hmax_0000.pdb" 271 call outpdb(0,fileNameMP(filebase,8,11, j))271 call outpdb(0,fileNameMP(filebase,8,11,i)) 272 272 filebase = "c_hmax_0000.var" 273 call outvar(0,fileNameMP(filebase,8,11, j))273 call outvar(0,fileNameMP(filebase,8,11,i)) 274 274 filebase = "c_hmax_0000.dat" 275 open(15, file=fileNameMP(filebase, 8, 11, j),275 open(15, file=fileNameMP(filebase, 8, 11, i), 276 276 & status="unknown") 277 277 ! write(15,'(i8,2i4,f6.2,2f8.2,5i8)') iold,i,j,pbe(i), 278 write(15,*) iold, i,j,pbe(i),278 write(15,*) iold,j,i,beta, 279 279 & eol, eyab, eysl, eyel, eyvw, eyhb, eyvr, eysmi,asa, 280 280 & vdvol, rgy, nhel, nbet, mhb, imhb, nctot,ncnat … … 360 360 ! will be serious double counting and the values of acceptance printed 361 361 ! will be simply wrong. 362 e_minpt(i)=e_minp(intem(i))363 362 end do 364 363 do i=1, num_rep 365 e_minp(i) = e_minpt(i)366 364 j=intem(i) 367 365 acy(i)=acy(i)+acy1(j) … … 378 376 & eyvrp(j),eysmip(j), asap(j), vdvolp(j), 379 377 & rgyrp(j),nhelp(j),nbetp(j),mhbp(j), 380 & imhbp(j), nctotp(j),ncnatp(j), e_minp( i),378 & imhbp(j), nctotp(j),ncnatp(j), e_minp(j), 381 379 & eyabp(j),rmsdp(j) 382 380 ! call flush(14) … … 482 480 CALL MPI_BCAST(INODE,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD, 483 481 & IERR) 484 CALL MPI_BCAST(E_MINP,num_rep,MPI_DOUBLE_PRECISION,0,485 & MPI_COMM_WORLD,IERR)486 CALL MPI_BCAST(H_MAXP,num_rep,MPI_INTEGER,0,MPI_COMM_WORLD,487 & IERR)488 482 ! Synchronize random number generators for replica 0 489 483 if (rep_id.eq.0) then … … 501 495 502 496 BETA=PBE(INODE(rep_id+1)) 503 e_min = e_minp(inode(rep_id+1))504 h_max = h_maxp(inode(rep_id+1))505 497 if (INODE(rep_id + 1).eq.1) dir = 1 506 498 if (INODE(rep_id + 1).eq.num_rep) dir = -1
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