From 19bcf89ae16d48f0ab172f5fca48bbc6d891c313 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 30 Mar 2017 18:44:11 +0200 Subject: [PATCH] critical change for outer field potential -debug off --- source/unres/src_MD-M/MREMD.F | 20 +++++++++++++------- 1 file changed, 13 insertions(+), 7 deletions(-) diff --git a/source/unres/src_MD-M/MREMD.F b/source/unres/src_MD-M/MREMD.F index 7a72b17..fd83ca0 100644 --- a/source/unres/src_MD-M/MREMD.F +++ b/source/unres/src_MD-M/MREMD.F @@ -304,8 +304,11 @@ c------------------------------------------------ #endif c Determine the inverse of the inertia matrix. call setup_MD_matrices + write(iout,*), "TU", dc(1,0) c Initialize MD call init_MD + write(iout,*), "TU2", dc(1,0) + if (rest) then if (me.eq.king .or. .not. out1file) & write (iout,'(a60,f10.5)') "REMD restart Temperature:",t_bath @@ -1232,8 +1235,8 @@ c----------------------------------------------------------------------- include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' - real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)), - & d_restart2(3,2*(maxres+1)*maxprocs) + real d_restart1(3,0:2*(maxres)*maxprocs),r_d(3,0:2*maxres), + & d_restart2(3,0:2*(maxres)*maxprocs) real t5_restart1(5) integer iret,itmp integer*2 i_index @@ -1259,7 +1262,10 @@ c----------------------------------------------------------------------- & d_restart1,3*2*(nres+1),mpi_real,king, & CG_COMM,ierr) - +C write (*,*) dc(j,0),"TU3" + do j=1,3 + dc(j,0)=c(j,1) + enddo do i=0,2*nres do j=1,3 r_d(j,i)=dc(j,i) @@ -1635,7 +1641,7 @@ c end debugging include 'COMMON.CHAIN' include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' - real d_restart1(3,2*(maxres+1)*maxprocs),r_d(3,2*(maxres+1)), + real d_restart1(3,0:2*(maxres)*maxprocs),r_d(3,0:2*(maxres)), & t5_restart1(5) integer*2 i_index & (maxprocs/4,maxprocs/20,maxprocs/200,maxprocs/200) @@ -1822,7 +1828,7 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) include 'COMMON.CHAIN' include 'COMMON.SBRIDGE' include 'COMMON.INTERACT' - real d_restart1(3,2*maxres*maxprocs),r_d(3,2*maxres), + real d_restart1(3,0:2*maxres*maxprocs),r_d(3,0:2*maxres), & t5_restart1(5) common /przechowalnia/ d_restart1 if(me.eq.king)then @@ -1856,7 +1862,7 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) 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 @@ -1871,7 +1877,7 @@ c & (d_restart1(j,i+2*nres*il),j=1,3) endif 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 dc(j,i)=r_d(j,i) enddo -- 1.7.9.5