Commit 268fdab7 authored by Steve Plimpton's avatar Steve Plimpton
Browse files

Merge branch 'small-bugfixes' into integration

parents abc5a32c 8750515c
Loading
Loading
Loading
Loading
+1 −1
Original line number Diff line number Diff line
@@ -1785,7 +1785,7 @@ Pair | 0.5127 | 0.5147 | 0.5167 | 0.3 | 75.18
Bond    | 0.0043139  | 0.0046779  | 0.0050418  |   0.5 |  0.68
Kspace  | 0.070572   | 0.074541   | 0.07851    |   1.5 | 10.89
Neigh   | 0.084778   | 0.086969   | 0.089161   |   0.7 | 12.70
Reduce  | 0.0036485  | 0.003737   | 0.0038254  |   0.1 |  0.55
Reduce  | 0.0036485  | 0.003737   | 0.0038254  |   0.1 |  0.55 :pre

The third section lists the number of owned atoms (Nlocal), ghost atoms
(Nghost), and pair-wise neighbors stored per processor.  The max and min
+3 −0
Original line number Diff line number Diff line
@@ -25,6 +25,9 @@ neighbor 2.0 bin
fix		1 all shake 0.0001 20 0 b 1 a 1
fix		2 all nvt temp 300.0 300.0 100.0

# make certain that shake constraints are satisfied
run 0 post no

group		one molecule 1 2

# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords
+3 −0
Original line number Diff line number Diff line
@@ -25,6 +25,9 @@ neighbor 2.0 bin
fix		1 all shake 0.0001 20 0 b 1 a 1
fix		2 all nvt temp 300.0 300.0 100.0

# make certain that shake constraints are satisfied
run 0 post no

group		oxy type 1
group		hyd type 2

+3 −0
Original line number Diff line number Diff line
@@ -25,6 +25,9 @@ neighbor 2.0 bin
fix		1 all shake 0.0001 20 0 b 1 a 1
fix		2 all nvt temp 300.0 300.0 100.0

# make certain that shake constraints are satisfied
run 0 post no

group		one molecule 1 2

# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
+1 −1
Original line number Diff line number Diff line
@@ -364,8 +364,8 @@ void CommKokkos::exchange()
      if(print && comm->me==0) {
        error->warning(FLERR,"Fixes cannot send data in Kokkos communication, "
		       "switching to classic communication");
        print = 0;
      }
      print = 0;
      exchange_comm_classic = true;
    }
  }
Loading