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Fixed energy differs in WHAM-M (EBE).
[unres.git]
/
source
/
unres
/
src_MIN
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MIN/energy_p_new_barrier.F
b/source/unres/src_MIN/energy_p_new_barrier.F
index
9059c02
..
96df440
100644
(file)
--- a/
source/unres/src_MIN/energy_p_new_barrier.F
+++ b/
source/unres/src_MIN/energy_p_new_barrier.F
@@
-1448,7
+1448,7
@@
C
logical lprn
evdw=0.0D0
ccccc energy_dec=.false.
logical lprn
evdw=0.0D0
ccccc energy_dec=.false.
-c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+c write(iout,*) 'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
evdw_p=0.0D0
evdw_m=0.0D0
evdw=0.0D0
evdw_p=0.0D0
evdw_m=0.0D0
@@
-8007,7
+8007,7
@@
c----------------------------------------------------------------------------
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC