********> update.15

Authors: Vinicius Wilian D. Cruzeiro

Date: July 07, 2018

Programs: pmemd

Description: Corrects REMD error trap for different box sizes to account for non-periodic systems.

--------------------------------------------------------------------------------

 src/pmemd/src/master_setup.F90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git src/pmemd/src/master_setup.F90 src/pmemd/src/master_setup.F90
index 5ecfe73..eeca23d 100644
--- src/pmemd/src/master_setup.F90
+++ src/pmemd/src/master_setup.F90
@@ -471,7 +471,7 @@ subroutine master_setup(num_ints, num_reals, new_stack_limit, terminal_flag)
 #ifdef MPI
   ! Prints an error if REMD is to be performed with different cell sizes across
   ! the different replicas
-  if (remd_method .ne. 0 .and. ntp .eq. 0) then
+  if (remd_method .ne. 0 .and. ntp .eq. 0 .and. ntb .ne. 0) then
     allocate(repvals(numgroups), stat = alloc_failed)
     if (alloc_failed .ne. 0) then
       write(mdout, '(a,a)') error_hdr, 'Error in master_setup'