diff --git a/src/nwpw/pspw/cgsd/cgmontecarlov1.F b/src/nwpw/pspw/cgsd/cgmontecarlov1.F index 35791fe9ce..c5abccbac6 100644 --- a/src/nwpw/pspw/cgsd/cgmontecarlov1.F +++ b/src/nwpw/pspw/cgsd/cgmontecarlov1.F @@ -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'>')