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Added test MPI preprocessor compile definitions
[unres.git]
/
source
/
unres
/
src_MD
/
MREMD.F
diff --git
a/source/unres/src_MD/MREMD.F
b/source/unres/src_MD/MREMD.F
index
2d184b6
..
9ddb9e9
100644
(file)
--- a/
source/unres/src_MD/MREMD.F
+++ b/
source/unres/src_MD/MREMD.F
@@
-479,6
+479,10
@@
c Variable time step algorithm.
stop
#endif
endif
stop
#endif
endif
+ if(hmc.gt.0 .and. mod(itime,hmc).eq.0) then
+ call statout(itime)
+ call hmc_test(itime)
+ endif
if(ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) call statout(itime)
endif
if(ntwe.ne.0) then
if (mod(itime,ntwe).eq.0) call statout(itime)
endif
@@
-1403,6
+1407,8
@@
cd end
& 'MD steps:',t_MD
write (iout,'(/28(1h=),a25,27(1h=))')
& ' End of MD calculation '
& 'MD steps:',t_MD
write (iout,'(/28(1h=),a25,27(1h=))')
& ' End of MD calculation '
+ if(hmc.gt.0) write (iout,*) 'HMC acceptance ratio',
+ & n_timestep*1.0d0/hmc/hmc_acc
endif
return
end
endif
return
end