From 43f81831c5104109960d27982cd0a83d700ea48c Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 30 Mar 2017 11:53:09 +0200 Subject: [PATCH] correction in restart - adding dc0 -critical bug --- source/unres/src_MD-M/MD_A-MTS.F | 4 +- source/unres/src_MD-M/MREMD.F | 84 ++++++++++++++++++---------------- source/unres/src_MD-M/readrtns_CSA.F | 5 +- 3 files changed, 50 insertions(+), 43 deletions(-) diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index 6650c5a..e9fc191 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -249,10 +249,10 @@ C call check_ecartint if (rstcount.eq.1000.or.itime.eq.n_timestep) then open(irest2,file=rest2name,status='unknown') write(irest2,*) totT,EK,potE,totE,t_bath - do i=1,2*nres + do i=0,2*nres write (irest2,'(3e15.5)') (d_t(j,i),j=1,3) enddo - do i=1,2*nres + do i=0,2*nres write (irest2,'(3e15.5)') (dc(j,i),j=1,3) enddo close(irest2) diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index f29b6b5..7a72b17 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -572,10 +572,10 @@ C call enerprint(remd_ene(0,i)) endif open(irest2,file=rest2name,status='unknown') write(irest2,*) totT,EK,potE,totE,t_bath - do i=1,2*nres + do i=0,2*nres write (irest2,'(3e15.5)') (d_t(j,i),j=1,3) enddo - do i=1,2*nres + do i=0,2*nres write (irest2,'(3e15.5)') (dc(j,i),j=1,3) enddo if(usampl) then @@ -1232,8 +1232,8 @@ c----------------------------------------------------------------------- include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' - real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), - & d_restart2(3,2*maxres*maxprocs) + real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)), + & d_restart2(3,2*(maxres+1)*maxprocs) real t5_restart1(5) integer iret,itmp integer*2 i_index @@ -1250,23 +1250,23 @@ c----------------------------------------------------------------------- & t_restart1,5,mpi_real,king,CG_COMM,ierr) - do i=1,2*nres + do i=0,2*nres do j=1,3 r_d(j,i)=d_t(j,i) enddo enddo - call mpi_gather(r_d,3*2*nres,mpi_real, - & d_restart1,3*2*nres,mpi_real,king, + call mpi_gather(r_d,3*2*(nres+1),mpi_real, + & d_restart1,3*2*(nres+1),mpi_real,king, & CG_COMM,ierr) - do i=1,2*nres + do i=0,2*nres do j=1,3 r_d(j,i)=dc(j,i) enddo enddo - call mpi_gather(r_d,3*2*nres,mpi_real, - & d_restart2,3*2*nres,mpi_real,king, + call mpi_gather(r_d,3*2*(nres+1),mpi_real, + & d_restart2,3*2*(nres+1),mpi_real,king, & CG_COMM,ierr) if(me.eq.king) then @@ -1295,16 +1295,18 @@ c----------------------------------------------------------------------- enddo do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres do j=1,3 - call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret) + call + & xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret) enddo enddo enddo do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres do j=1,3 - call xdrffloat_(ixdrf, d_restart2(j,i+2*nres*il), iret) + call + & xdrffloat_(ixdrf, d_restart2(j,i+2*(nres+1)*il), iret) enddo enddo enddo @@ -1355,16 +1357,18 @@ c----------------------------------------------------------------------- enddo do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres do j=1,3 - call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret) + call + & xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret) enddo enddo enddo do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres do j=1,3 - call xdrffloat(ixdrf, d_restart2(j,i+2*nres*il), iret) + call + & xdrffloat(ixdrf, d_restart2(j,i+2*(nres+1)*il), iret) enddo enddo enddo @@ -1631,7 +1635,7 @@ c end debugging include 'COMMON.CHAIN' include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' - real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), + real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)), & t5_restart1(5) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) @@ -1707,45 +1711,47 @@ c end debugging if(me.eq.king)then do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres c read(irest2,'(3e15.5)') c & (d_restart1(j,i+2*nres*il),j=1,3) do j=1,3 #ifdef AIX - call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret) + call xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret) #else - call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret) + call xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret) #endif enddo enddo enddo endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) + call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real, + & r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr) - do i=1,2*nres + do i=0,2*nres do j=1,3 d_t(j,i)=r_d(j,i) enddo enddo if(me.eq.king)then do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres c read(irest2,'(3e15.5)') c & (d_restart1(j,i+2*nres*il),j=1,3) do j=1,3 #ifdef AIX - call xdrffloat_(ixdrf, d_restart1(j,i+2*nres*il), iret) + call + & xdrffloat_(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret) #else - call xdrffloat(ixdrf, d_restart1(j,i+2*nres*il), iret) + call + & xdrffloat(ixdrf, d_restart1(j,i+2*(nres+1)*il), iret) #endif enddo enddo enddo endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) - do i=1,2*nres + call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real, + & r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr) + do i=0,2*nres do j=1,3 dc(j,i)=r_d(j,i) enddo @@ -1841,14 +1847,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) if(me.eq.king)then do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres read(irest2,'(3e15.5)') - & (d_restart1(j,i+2*nres*il),j=1,3) + & (d_restart1(j,i+2*(nres+1)*il),j=1,3) enddo enddo endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) + call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real, + & r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr) do i=1,2*nres do j=1,3 @@ -1857,14 +1863,14 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) enddo if(me.eq.king)then do il=0,nodes-1 - do i=1,2*nres + do i=0,2*nres read(irest2,'(3e15.5)') - & (d_restart1(j,i+2*nres*il),j=1,3) + & (d_restart1(j,i+2*(nres+1)*il),j=1,3) enddo enddo endif - call mpi_scatter(d_restart1,3*2*nres,mpi_real, - & r_d,3*2*nres,mpi_real,king,CG_COMM,ierr) + call mpi_scatter(d_restart1,3*2*(nres+1),mpi_real, + & r_d,3*2*(nres+1),mpi_real,king,CG_COMM,ierr) do i=1,2*nres do j=1,3 dc(j,i)=r_d(j,i) diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index ce4c59f..8172868 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -2427,10 +2427,11 @@ c------------------------------------------------------------------------------- open(irest2,file=rest2name,status='unknown') read(irest2,*) totT,EK,potE,totE,t_bath totTafm=totT - do i=1,2*nres + do i=0,2*nres read(irest2,'(3e15.5)') (d_t(j,i),j=1,3) enddo - do i=1,2*nres +C WARING IN OUTER FIELD CRITICAL CORRECTION TO CHANGE i=0 + do i=0,2*nres read(irest2,'(3e15.5)') (dc(j,i),j=1,3) enddo if(usampl) then -- 1.7.9.5