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small fixes to Metropolis code...EJB

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This commit is contained in:
Eric Bylaska 2015-10-22 20:55:06 +00:00
parent 119899f104
commit f8464c6e36
1 changed files with 5 additions and 1 deletions
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6
src/nwpw/pspw/cgsd/cgmontecarlov1.F
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@ -590,6 +590,7 @@ c write(luout,1394)
* **** write initial position to xyz data ****
call xyz_init() ! unit=18
call MOTION_init(rtdb) ! unit=19
call CIF_write(rtdb) !*** write out CIF file ***
* *** fei io ****
@ -984,6 +985,9 @@ c > ratio_v,wa,wr,wa_v,wr_v
write(luout,1211) ion_nconstraints(),ion_ndof()
end if
call control_reduce_print()
EV0 = cgsd_energy(.false.)
call control_up_print()
EV = cgsd_noit_energy()
if (oprint) then
@ -1232,7 +1236,7 @@ c > ratio_v,wa,wr,wa_v,wr_v
> /5X,' iterations=',I10,
> ' ( ',I4,' inner ',I6,' outer )')
1322 FORMAT(5X, ' temperature='F10.3,5x,' beta=',E10.3,' seed=',I10)
1323 FORMAT(5X, ' targeted accept.=',F10.3,5X,
1323 FORMAT(5X, ' targeted accept.=',F10.3,9X,
> ' ddx=',F10.3,' c0=',F10.3,' c1=',F10.3,' c2=',F10.3)
1324 FORMAT(5X, ' number atom changes = 'I10,
> ' change vector = <',3F10.3'>')