From a73499f9515d9e48614699d70f63fa908a699c38 Mon Sep 17 00:00:00 2001 From: Thomas3R <39367840+Thomas3R@users.noreply.github.com> Date: Thu, 28 Mar 2024 15:12:39 +0100 Subject: [PATCH] Update gfnff_lists JSON output (#1005) --- src/main/json.F90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/main/json.F90 b/src/main/json.F90 index 263006637..2b7a8da8e 100644 --- a/src/main/json.F90 +++ b/src/main/json.F90 @@ -439,13 +439,13 @@ subroutine write_json_gfnff_lists(n, etot, gnorm, topo, neigh, nlist, printTopo) write (iunit, '("]")') write (iunit, '(3x,"],")') end if - if (printTopo%blist) then ! blist(2,nbond) + if (printTopo%blist) then ! blist(3,nbond) write (iunit, '(3x,''"blist":'',"[")') do j = 1, neigh%nbond - 1 - write (iunit, '(3x,"[",*(i8,:,","))', advance='no') topo%blist(:, j) + write (iunit, '(3x,"[",*(i8,:,","))', advance='no') neigh%blist(:, j) write (iunit, '("],")') end do - write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') topo%blist(:, neigh%nbond) + write (iunit, '(3x,"[",*(i8,:,","),"]",/)', advance='no') neigh%blist(:, neigh%nbond) write (iunit, '("]")') write (iunit, '(3x,"],")') end if