|
Lines 45-51
Link Here
|
| 45 |
!write the first position |
45 |
!write the first position |
| 46 |
if (iproc.eq.0) call wtposout(ncount_cluster,etot,rxyz,at) |
46 |
if (iproc.eq.0) call wtposout(ncount_cluster,etot,rxyz,at) |
| 47 |
! Open a log file for conjgrad |
47 |
! Open a log file for conjgrad |
| 48 |
open(unit=16,file='conjgrad.prc',access='append') |
48 |
open(unit=16,file='conjgrad.prc',position='append') |
| 49 |
|
49 |
|
| 50 |
if (in%betax <= 0._gp) then |
50 |
if (in%betax <= 0._gp) then |
| 51 |
call detbetax(nproc,iproc,at,rxyz,rst,in) |
51 |
call detbetax(nproc,iproc,at,rxyz,rst,in) |
