diff --git a/doc/html/Section_start.html b/doc/html/Section_start.html index 3612f18a91..c6462223d3 100644 --- a/doc/html/Section_start.html +++ b/doc/html/Section_start.html @@ -1769,15 +1769,17 @@ computation. These thread timings are taking from the first MPI rank only and and thus, as the breakdown for MPI tasks can change from MPI rank to MPI rank, this breakdown can be very different for individual ranks. Here is an example output for this section:

-

Thread timings breakdown (MPI rank 0): -Total threaded time 0.6846 / 90.6% -Section | min time | avg time | max time |%varavg| %total -————————————————————— -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

+
Thread timings breakdown (MPI rank 0):
+Total threaded time 0.6846 / 90.6%
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+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
+
+

The third section lists the number of owned atoms (Nlocal), ghost atoms (Nghost), and pair-wise neighbors stored per processor. The max and min values give the spread of these values across processors with a 10-bin diff --git a/doc/html/_sources/Section_start.txt b/doc/html/_sources/Section_start.txt index ee5bb66689..0db62c9fb3 100644 --- a/doc/html/_sources/Section_start.txt +++ b/doc/html/_sources/Section_start.txt @@ -1978,15 +1978,17 @@ only and and thus, as the breakdown for MPI tasks can change from MPI rank to MPI rank, this breakdown can be very different for individual ranks. Here is an example output for this section: -Thread timings breakdown (MPI rank 0): -Total threaded time 0.6846 / 90.6% -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -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 +.. parsed-literal:: + + Thread timings breakdown (MPI rank 0): + Total threaded time 0.6846 / 90.6% + Section | min time | avg time | max time |%varavg| %total + --------------------------------------------------------------- + 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 The third section lists the number of owned atoms (Nlocal), ghost atoms (Nghost), and pair-wise neighbors stored per processor. The max and min diff --git a/doc/html/_sources/compute_sna_atom.txt b/doc/html/_sources/compute_sna_atom.txt index da548a0fb4..82948c1895 100644 --- a/doc/html/_sources/compute_sna_atom.txt +++ b/doc/html/_sources/compute_sna_atom.txt @@ -196,18 +196,18 @@ described by the following piece of python code: for j1 in range(0,twojmax+1): if(diagonal==2): - print j1/2,j1/2,j1/2 + print j1/2.,j1/2.,j1/2. elif(diagonal==1): for j in range(0,min(twojmax,2*j1)+1,2): - print j1/2,j1/2,j/2 + print j1/2.,j1/2.,j/2. elif(diagonal==0): for j2 in range(0,j1+1): for j in range(j1-j2,min(twojmax,j1+j2)+1,2): - print j1/2,j2/2,j/2 + print j1/2.,j2/2.,j/2. elif(diagonal==3): for j2 in range(0,j1+1): for j in range(j1-j2,min(twojmax,j1+j2)+1,2): - if (j>=j1): print j1/2,j2/2,j/2 + if (j>=j1): print j1/2.,j2/2.,j/2. Compute *snad/atom* evaluates a per-atom array. The columns are arranged into *ntypes* blocks, listed in order of atom type *I*\ . Each diff --git a/doc/html/compute_sna_atom.html b/doc/html/compute_sna_atom.html index f5986941aa..e61705f25a 100644 --- a/doc/html/compute_sna_atom.html +++ b/doc/html/compute_sna_atom.html @@ -278,18 +278,18 @@ each column depend on the values of twojmax and diagonal, as described by the following piece of python code:

for j1 in range(0,twojmax+1):
     if(diagonal==2):
-        print j1/2,j1/2,j1/2
+        print j1/2.,j1/2.,j1/2.
     elif(diagonal==1):
         for j in range(0,min(twojmax,2*j1)+1,2):
-            print j1/2,j1/2,j/2
+            print j1/2.,j1/2.,j/2.
     elif(diagonal==0):
         for j2 in range(0,j1+1):
             for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
-                print j1/2,j2/2,j/2
+                print j1/2.,j2/2.,j/2.
     elif(diagonal==3):
         for j2 in range(0,j1+1):
             for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
-                if (j>=j1): print j1/2,j2/2,j/2
+                if (j>=j1): print j1/2.,j2/2.,j/2.

Compute snad/atom evaluates a per-atom array. The columns are