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Fixed eello5, eello6, eturn6, and shortrange RESPA
[unres.git]
/
source
/
unres
/
src_MD-M
/
MREMD.F
diff --git
a/source/unres/src_MD-M/MREMD.F
b/source/unres/src_MD-M/MREMD.F
index
b7d2d1f
..
f29b6b5
100644
(file)
--- a/
source/unres/src_MD-M/MREMD.F
+++ b/
source/unres/src_MD-M/MREMD.F
@@
-525,7
+525,9
@@
c Variable time step algorithm.
ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
ugamma_cache(i,ntwx_cache)=ugamma(i)
uscdiff_cache(i,ntwx_cache)=uscdiff(i)
enddo
-
+C print *,'przed returnbox'
+ call returnbox
+C call enerprint(remd_ene(0,i))
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
do i=1,nres*2
do j=1,3
c_cache(j,i,ntwx_cache)=c(j,i)
@@
-831,7
+833,7
@@
c & remd_t_bath(iex)
call rescale_weights(remd_t_bath(iex))
c write (iout,*) "0,i",remd_t_bath(iex)
call rescale_weights(remd_t_bath(iex))
c write (iout,*) "0,i",remd_t_bath(iex)
-c call enerprint(remd_ene(0,i))
+ call enerprint(remd_ene(0,i))
call sum_energy(remd_ene(0,i),.false.)
c write (iout,*) "ene_i_iex",remd_ene(0,i)
call sum_energy(remd_ene(0,i),.false.)
c write (iout,*) "ene_i_iex",remd_ene(0,i)
@@
-959,7
+961,7
@@
cd write(iout,*) "########",ii
cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
cd write(iout,*) "i=",i,i_temp,i_mult,i_iset,i_mset
- i_dir=iran_num(1,3)
+ i_dir=iran_num(1,3)
cd write(iout,*) "i_dir=",i_dir
if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then
cd write(iout,*) "i_dir=",i_dir
if(i_dir.eq.1 .and. remd_m(i_temp+1).gt.0 )then
@@
-1170,7
+1172,7
@@
co & " rescaling weights with temperature",t_bath
stdfp=dsqrt(2*Rb*t_bath/d_time)
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
stdfp=dsqrt(2*Rb*t_bath/d_time)
do i=1,ntyp
stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
- enddo
+ enddo
cde write(iout,*) 'REMD after',me,t_bath
time08=MPI_WTIME()
cde write(iout,*) 'REMD after',me,t_bath
time08=MPI_WTIME()
@@
-1871,4
+1873,4
@@
c & (d_restart1(j,i+2*nres*il),j=1,3)
if(me.eq.king) close(irest2)
return
end
if(me.eq.king) close(irest2)
return
end
-
+c------------------------------------------