diff --git a/examples/profiling/remd_scpimd_gas/init.xyz b/examples/profiling/remd_scpimd_gas/init.xyz index f2f3870f8..f009e9fc7 100644 --- a/examples/profiling/remd_scpimd_gas/init.xyz +++ b/examples/profiling/remd_scpimd_gas/init.xyz @@ -1,6 +1,5 @@ 8 -# CELL(abcABC): 50.0 50.0 50.0 90.00000 90.00000 90.00000 -H 0 0 0 +# CELL(abcABC): 10.0 10.0 10.0 90.00000 90.00000 90.00000 H 0 0 1 H 0 0 2 H 0 0 3 @@ -8,3 +7,4 @@ H 0 0 4 H 0 0 5 H 0 0 6 H 0 0 7 +H 0 0 8 diff --git a/examples/profiling/remd_scpimd_gas/input.xml b/examples/profiling/remd_scpimd_gas/input.xml index 2fb7345c7..fe7ee2697 100644 --- a/examples/profiling/remd_scpimd_gas/input.xml +++ b/examples/profiling/remd_scpimd_gas/input.xml @@ -17,12 +17,12 @@ [ PREFIX, FILENAME, TEMPERATURE, PRESSURE ] - [ REF00, init.xyz, 300, 1 ] - [ REF01, init.xyz, 310, 1 ] - [ REF02, init.xyz, 320, 1 ] - [ REF10, init.xyz, 300, 10 ] - [ REF11, init.xyz, 310, 10 ] - [ REF12, init.xyz, 320, 10 ] + [ REF00, init.xyz, 1, 1 ] + [ REF01, init.xyz, 2, 1 ] + [ REF02, init.xyz, 5, 1 ] + [ REF10, init.xyz, 1, 10 ] + [ REF11, init.xyz, 2, 10 ] + [ REF12, init.xyz, 5, 10 ]