projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
wlaczona diagnostyka grad
[unres.git]
/
source
/
unres
/
src_MD-M
/
unres.F
diff --git
a/source/unres/src_MD-M/unres.F
b/source/unres/src_MD-M/unres.F
index
ff1d572
..
c2c56f5
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-94,6
+94,7
@@
C Fine-grain slaves just do energy and gradient components.
call exec_mult_eeval_or_minim
else if (modecalc.eq.5) then
call exec_checkgrad
call exec_mult_eeval_or_minim
else if (modecalc.eq.5) then
call exec_checkgrad
+ call exec_checkgrad
else if (ModeCalc.eq.7) then
call exec_map
else if (ModeCalc.eq.8) then
else if (ModeCalc.eq.7) then
call exec_map
else if (ModeCalc.eq.8) then
@@
-188,6
+189,7
@@
c---------------------------------------------------------------------------
common /srutu/ icall
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
common /srutu/ icall
double precision energy(0:n_ene)
double precision energy_long(0:n_ene),energy_short(0:n_ene)
+ double precision varia(maxvar)
if (indpdb.eq.0) call chainbuild
time00=MPI_Wtime()
call chainbuild_cart
if (indpdb.eq.0) call chainbuild
time00=MPI_Wtime()
call chainbuild_cart
@@
-599,11
+601,11
@@
c Broadcast the order to compute internal coordinates to the slaves.
write (istat,'(a5,20a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
write (istat,'(a5,20a12)')"# ",
& (wname(print_order(i)),i=1,nprint_ene)
write (istat,'("# ",20(1pe12.4))')
- (weights(print_order(i)),i=1,nprint_ene)
+ & (weights(print_order(i)),i=1,nprint_ene)
if (refstr) then
write (istat,'(a5,20a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
if (refstr) then
write (istat,'(a5,20a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),
- & ,"ETOT total","RMSD","nat.contact","nnt.contact"
+ & "ETOT total","RMSD","nat.contact","nnt.contact"
else
write (istat,'(a5,14a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
else
write (istat,'(a5,14a12)')"# ",
& (ename(print_order(i)),i=1,nprint_ene),"ETOT total"
@@
-705,9
+707,14
@@
c enddo
write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
write (iout,*) "Uconst",Uconst," Uconst_back",uconst_back
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
- 10 call check_ecartint
+ 10 print *,'kurwa0'
+ call check_ecartint
+ print *,'kurwa'
+ call check_ecartint
return
return
- 20 call check_cartgrad
+ 20 print *,'ja pierdole'
+ call check_cartgrad
+ call check_cartgrad
return
30 call check_eint
return
return
30 call check_eint
return