diff --git a/app/packmol.f90 b/app/packmol.f90 index 6962802..81ef0c6 100644 --- a/app/packmol.f90 +++ b/app/packmol.f90 @@ -678,13 +678,13 @@ program packmol if(n.eq.0) then call output(n,x, xyzout) write(*,dash1_line) - write(*,*) ' There are only fixed molecules, therefore there is nothing to do. ' + write(*,*) ' Success! There are only fixed molecules, therefore there is nothing to pack. ' write(*,*) ' The output file contains the fixed molecules in the desired positions. ' write(*,dash1_line) write(*,*) ' Wrote output file: ', trim(adjustl(xyzout)) if ( crd ) write(*,*) ' ... and to CRD file: ', trim(adjustl(crdfile)) write(*,dash1_line) - stop exit_code_input_error + stop end if ! diff --git a/testing/input_files/only_one_fixed.inp b/testing/input_files/only_one_fixed.inp new file mode 100644 index 0000000..5d2f871 --- /dev/null +++ b/testing/input_files/only_one_fixed.inp @@ -0,0 +1,10 @@ +# +# A single fixed water molecule +# +tolerance 2.0 +filetype pdb +output output.pdb +structure ./structure_files/water.pdb + number 1 + fixed 0. 0. 0. 45. 45. 45. +end structure diff --git a/testing/test.sh b/testing/test.sh index d1b3db1..a2f4e3a 100755 --- a/testing/test.sh +++ b/testing/test.sh @@ -18,6 +18,7 @@ julia runtests.jl ./input_files/water_box.inp \ ./input_files/bilayer_pbc.inp \ ./input_files/solvprotein_pbc.inp \ ./input_files/spherical_pbc.inp \ + ./input_files/only_one_fixed.inp \ # check if output files are properly generated in a failed run ./test_failed.sh ./input_files/water_box_failed.inp packmol.log "FORCED"