From 244cfb9f296a062e56fd223698836af937ea0fe5 Mon Sep 17 00:00:00 2001 From: Michele Ceriotti Date: Fri, 27 Sep 2024 09:02:05 +0200 Subject: [PATCH] Returning the full virial from LJ breaks regtests --- drivers/f90/LJ.f90 | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/drivers/f90/LJ.f90 b/drivers/f90/LJ.f90 index db4b82fd9..ab21d7b13 100644 --- a/drivers/f90/LJ.f90 +++ b/drivers/f90/LJ.f90 @@ -189,7 +189,8 @@ SUBROUTINE LJ_getall(rc, sigma, eps, natoms, atoms, cell_h, cell_ih, index_list, forces(n_list(j),:) = forces(n_list(j),:) - fij pot = pot + pot_ij DO k = 1, 3 - DO l = 1, 3 + DO l = k, 3 + ! only upper triangular part is returned virial(k,l) = virial(k,l) + fij(k)*rij(l) ENDDO ENDDO @@ -271,7 +272,7 @@ SUBROUTINE LJMix_getall(n_type2, rc, sigma, eps, natoms, atoms, cell_h, cell_ih, forces(n_list(j),:) = forces(n_list(j),:) - fij pot = pot + pot_ij DO k = 1, 3 - DO l = 1, 3 + DO l = k, 3 ! only upper-tri part is returned virial(k,l) = virial(k,l) + fij(k)*rij(l) ENDDO ENDDO