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Sebastian Hütter
2025-05-28 13:04:27 +02:00
parent 6843424dad
commit 747ed4244f
5 changed files with 415 additions and 52 deletions
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2
doc/src/Commands_fix.rst
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@ -26,10 +26,10 @@ OPT.
* :doc:`ave/chunk <fix_ave_chunk>`
* :doc:`ave/correlate <fix_ave_correlate>`
* :doc:`ave/correlate/long <fix_ave_correlate_long>`
* :doc:`ave/moments <fix_ave_moments>`
* :doc:`ave/grid <fix_ave_grid>`
* :doc:`ave/histo <fix_ave_histo>`
* :doc:`ave/histo/weight <fix_ave_histo>`
* :doc:`ave/moments <fix_ave_moments>`
* :doc:`ave/time <fix_ave_time>`
* :doc:`aveforce <fix_aveforce>`
* :doc:`balance <fix_balance>`

2
doc/src/fix.rst
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@ -205,10 +205,10 @@ accelerated styles exist.
* :doc:`ave/chunk <fix_ave_chunk>` - compute per-chunk time-averaged quantities
* :doc:`ave/correlate <fix_ave_correlate>` - compute/output time correlations
* :doc:`ave/correlate/long <fix_ave_correlate_long>` - alternative to :doc:`ave/correlate <fix_ave_correlate>` that allows efficient calculation over long time windows
* :doc:`ave/moments <fix_ave_moments>` - compute moments of scalar quantities
* :doc:`ave/grid <fix_ave_grid>` - compute per-grid time-averaged quantities
* :doc:`ave/histo <fix_ave_histo>` - compute/output time-averaged histograms
* :doc:`ave/histo/weight <fix_ave_histo>` - weighted version of fix ave/histo
* :doc:`ave/moments <fix_ave_moments>` - compute moments of scalar quantities
* :doc:`ave/time <fix_ave_time>` - compute/output global time-averaged quantities
* :doc:`aveforce <fix_aveforce>` - add an averaged force to each atom
* :doc:`balance <fix_balance>` - perform dynamic load-balancing

107
doc/src/fix_ave_moments.rst
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@ -30,14 +30,14 @@ Syntax
* one or more moments to compute can be listed
* moment = *mean* or *stddev* or *variance* or *skew* or *kurtosis*, see exact definitions below.
* zero or more keyword/arg pairs may be appended
* keyword = *start* or *delay*
* keyword = *start* or *history*
.. parsed-literal::
*start* args = Nstart
Nstart = invoke first after this time step
*history* args = Ndelay
Ndelay = keep a history of up to Ndelay invocations
*history* args = Nrecent
Nrecent = keep a history of up to Nrecent outputs
Examples
""""""""
@ -52,10 +52,10 @@ Description
.. versionadded:: TBD
Using one or more variables as input every few time steps, calculate the
moments of the underlying distribution based on the samples collected
over a time step window. The definitions of the moments calculated are
given below.
Using one or more values as input, calculate the moments of the underlying
(population) distribution based on samples collected every few time
steps over a time step window. The definitions of the moments calculated
are given below.
The group specified with this command is ignored. However, note that
specified values may represent calculations performed by computes and
@ -64,30 +64,29 @@ fixes which store their own "group" definitions.
Each listed value can be the result of a :doc:`compute <compute>` or
:doc:`fix <fix>` or the evaluation of an equal-style or vector-style
:doc:`variable <variable>`. In each case, the compute, fix, or variable
must produce a global quantity, quantity, not a per-atom or local
quantity. If you wish to spatial- or time-average or histogram per-atom
must produce a global quantity, not a per-atom or local quantity.
If you wish to spatial- or time-average or histogram per-atom
quantities from a compute, fix, or variable, then see the :doc:`fix
ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
:doc:`fix ave/histo <fix_ave_histo>` commands. If you wish to sum a
per-atom quantity into a single global quantity, see the :doc:`compute
reduce <compute_reduce>` command.
:doc:`Computes <compute>` that produce global quantities are those which
do not have the word *atom* in their style name. Only a few :doc:`fixes
<fix>` produce global quantities. See the doc pages for individual
fixes for info on which ones produce such values. :doc:`Variables
<variable>` of style *equal* and *vector* are the only ones that can be
used with this fix. Variables of style *atom* cannot be used, since
they produce per-atom values.
Many :doc:`computes <compute>` and :doc:`fixes <fix>` produce global
quantities. See their doc pages for details. :doc:`Variables <variable>`
of style *equal* and *vector* are the only ones that can be used with
this fix. Variables of style *atom* cannot be used, since they produce
per-atom values.
The input values must all be scalars or vectors with a bracketed term
appended, indicating the :math:`I^\text{th}` value of the vector is
used.
The result of this fix can be accessed as a vector, containing the
interleaved moments of each input in order. The first requested moment
of input 1 has index 1, the second index 2, the first of input 2 has
index 3 and so on.
interleaved moments of each input in order. If M moments are requested,
then the moments of input 1 will be the first M values in the vector
output by this fix. The moments of input 2 will the next M values, etc.
If there are N values, the vector length will be N*M.
----------
@ -112,21 +111,23 @@ values will be used in order to contribute to the average. The final
statistics are generated on time steps that are a multiple of
:math:`N_\text{freq}`\ . The average is over a window of up to
:math:`N_\text{repeat}` quantities, computed in the preceding portion of
the simulation every :math:`N_\text{every}` time steps.
the simulation once every :math:`N_\text{every}` time steps.
.. note::
Contrary to some fix ave/* commands, the values of this fix are not
restricted by any special relation: it is valid to have a window
larger than :math:`N_\text{freq}` as well as the other way around.
Contrary to most fix ave/* commands, it is not required that Nevery *
Nrepeat <= Nfreq. This is to allow the user to choose the time
window and number of samples contributing to the output at each
Nfreq interval.
For example, if :math:`N_\text{freq}=100` and :math:`N_\text{repeat}=5`
(and :math:`N_\text{every}=1`), then values from time steps 96, 97, 98,
99, and 100 will be used. This means some intervening time steps do not
contribute to the result. If :math:`N_\text{freq}=5` and
:math:`N_\text{repeat}=10`, then values will first be calculated on step
5 from steps 1-5, on step 10 from 1-10, on step 15 from 5-15 and so on,
forming a rolling average.
(and :math:`N_\text{every}=1`), then on step 100 values from time steps
96, 97, 98, 99, and 100 will be used. The fix does not compute its
inputs on steps that are not required. If :math:`N_\text{freq}=5`,
:math:`N_\text{repeat}=8` and :math:`N_\text{every}=1`, then values
will first be calculated on step 5 from steps 1-5, on step 10 from 3-10,
on step 15 from 8-15 and so on, forming a rolling average over
timesteps that span a time window larger than Nfreq.
----------
@ -191,31 +192,36 @@ For *kurtosis*, the adjusted Fisher--Pearson standardized moment
Fix invocation and output can be modified by optional keywords.
The *start* keyword specifies that the first invocation should be no
The *start* keyword specifies that the first computation should be no
earlier than the step number given (but will still occur on a multiple
of *Nfreq*). The default is step 0. Often input values can be 0.0 at
time 0, so setting *start* to a larger value can avoid including a 0.0
in a longer series.
The *history* allows keeping a record of previous results. By default,
only the most recent invocation is accessible.
The *history* keyword stores the Nrecent most recent outputs on Nfreq
timesteps, so they can be accessed as global outputs of the fix. By
default, only the most recent output is accessible. For example, if
history 10 is specified and Nfreq = 1000, then on timestep 20000, the
Nfreq outputs from steps 20000, 19000, ... 11000 are available for
access. See below for details on how to access the history values.
For example, this will output values which are delayed by 10
invocations, meaning 10000 time steps:
For example, this will store the outputs of the previous 10 Nfreq
time steps, i.e. a window of 10000 time steps:
.. code-block:: LAMMPS
fix 1 all ave/moments 1 200 1000 v_volume mean history 10
The previous results can be accessed by additional rows on the fix output
array, containing the N-th last evaluation result. For example, the most recent
result of the first input value would be accessed as "f_name[1][1]",
"f_name[1][4]" is the 4th most recent and so on. Vector access is always the
same as the first array row, corresponding to the most recent result.
The previous results can be accessed as values in a global array output
by this fix. Each column of the array is the vector output of the N-th
preceding Nfreq timestep. For example, the most recent result of the
third input value would be accessed as "f_name[3][1]", "f_name[3][4]"
is the 4th most recent and so on. The current vector output is always
the first column of the array, corresponding to the most recent result.
This fix can be used in conjunction with :doc:`fix halt <fix_halt>` to
stop a run automatically if a quantity is converged to within some
limit:
To illustrate the utility of keeping output history, consider using
this fix in conjunction with :doc:`fix halt <fix_halt>` to stop a run
automatically if a quantity is converged to within some desired tolerance:
.. code-block:: LAMMPS
@ -244,15 +250,16 @@ accessed on any time step, but may not be current.
A global vector is produced with the # of elements = number of moments *
number of inputs. The moments are output in the order given in the fix
definition. An array is produced having # of rows = value of *history*
and # of columns = same as vector output, using the same ordering.
definition. An array is produced having # of rows = same as vector output,
using the same ordering and # of columns = value of *history*. There is
always at least one column.
Each element can be either "intensive" or "extensive", depending on whether
the values contributing to the element are "intensive" or "extensive". If a
compute or fix provides the value being time averaged, then the compute or
fix determines whether the value is intensive or extensive; see the page
for that compute or fix for further info. Values produced by a variable
are treated as intensive.
Each element of the global vector or array can be either "intensive" or
"extensive", depending on whether the values contributing to the element
are "intensive" or "extensive". If a compute or fix provides the value
being time averaged, then the compute or fix determines whether the value
is intensive or extensive; see the page for that compute or fix for
further info. Values produced by a variable are treated as intensive.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during

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examples/PACKAGES/moments/log.02May2025.valtest.g++.1 Normal file
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@ -0,0 +1,178 @@
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
1 by 1 by 1 MPI processor grid
timestep 0.002
create_atoms 1 box
Created 864 atoms
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
create_atoms CPU = 0.001 seconds
pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al
# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
variable toteng equal "etotal"
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
thermo_style custom step etotal f_2[*]
thermo_modify format float %14.8f
thermo 1
run 100
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.6825
ghost atom cutoff = 8.6825
binsize = 4.34125, bins = 6 6 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
Step TotEng f_2[1] f_2[2] f_2[3] f_2[4]
0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000
1 -2888.74461907 0.00000000 0.00000000 0.00000000 0.00000000
2 -2898.78491936 0.00000000 0.00000000 0.00000000 0.00000000
3 -2910.70619667 0.00000000 0.00000000 0.00000000 0.00000000
4 -2919.41734302 0.00000000 0.00000000 0.00000000 0.00000000
5 -2923.24980175 0.00000000 0.00000000 0.00000000 0.00000000
6 -2923.79800148 0.00000000 0.00000000 0.00000000 0.00000000
7 -2922.97580252 0.00000000 0.00000000 0.00000000 0.00000000
8 -2921.95601941 0.00000000 0.00000000 0.00000000 0.00000000
9 -2921.45319499 0.00000000 0.00000000 0.00000000 0.00000000
10 -2921.81460149 -2915.29004998 148.32538381 1.60272422 1.50844200
11 -2923.00059466 -2915.29004998 148.32538381 1.60272422 1.50844200
12 -2924.63075671 -2915.29004998 148.32538381 1.60272422 1.50844200
13 -2926.18037946 -2915.29004998 148.32538381 1.60272422 1.50844200
14 -2927.22356281 -2915.29004998 148.32538381 1.60272422 1.50844200
15 -2927.62053073 -2915.29004998 148.32538381 1.60272422 1.50844200
16 -2927.49949128 -2915.29004998 148.32538381 1.60272422 1.50844200
17 -2927.12292174 -2915.29004998 148.32538381 1.60272422 1.50844200
18 -2926.73637250 -2915.29004998 148.32538381 1.60272422 1.50844200
19 -2926.49482990 -2915.29004998 148.32538381 1.60272422 1.50844200
20 -2926.44714720 -2926.29565870 2.07215006 1.62317861 2.37019300
21 -2926.56102718 -2926.29565870 2.07215006 1.62317861 2.37019300
22 -2926.76734347 -2926.29565870 2.07215006 1.62317861 2.37019300
23 -2926.98403044 -2926.29565870 2.07215006 1.62317861 2.37019300
24 -2927.15193693 -2926.29565870 2.07215006 1.62317861 2.37019300
25 -2927.24498540 -2926.29565870 2.07215006 1.62317861 2.37019300
26 -2927.26914121 -2926.29565870 2.07215006 1.62317861 2.37019300
27 -2927.25021402 -2926.29565870 2.07215006 1.62317861 2.37019300
28 -2927.21637817 -2926.29565870 2.07215006 1.62317861 2.37019300
29 -2927.19085616 -2926.29565870 2.07215006 1.62317861 2.37019300
30 -2927.18360687 -2927.08195198 0.05722486 1.54894969 1.44984748
31 -2927.19243579 -2927.08195198 0.05722486 1.54894969 1.44984748
32 -2927.20805612 -2927.08195198 0.05722486 1.54894969 1.44984748
33 -2927.22285606 -2927.08195198 0.05722486 1.54894969 1.44984748
34 -2927.23274852 -2927.08195198 0.05722486 1.54894969 1.44984748
35 -2927.23953263 -2927.08195198 0.05722486 1.54894969 1.44984748
36 -2927.24805761 -2927.08195198 0.05722486 1.54894969 1.44984748
37 -2927.26215638 -2927.08195198 0.05722486 1.54894969 1.44984748
38 -2927.28298252 -2927.08195198 0.05722486 1.54894969 1.44984748
39 -2927.31025065 -2927.08195198 0.05722486 1.54894969 1.44984748
40 -2927.33874897 -2927.25378252 0.00209108 -0.65432756 -0.21113798
41 -2927.36224413 -2927.25378252 0.00209108 -0.65432756 -0.21113798
42 -2927.37729800 -2927.25378252 0.00209108 -0.65432756 -0.21113798
43 -2927.38671916 -2927.25378252 0.00209108 -0.65432756 -0.21113798
44 -2927.39115082 -2927.25378252 0.00209108 -0.65432756 -0.21113798
45 -2927.39614318 -2927.25378252 0.00209108 -0.65432756 -0.21113798
46 -2927.40444730 -2927.25378252 0.00209108 -0.65432756 -0.21113798
47 -2927.41888601 -2927.25378252 0.00209108 -0.65432756 -0.21113798
48 -2927.43954388 -2927.25378252 0.00209108 -0.65432756 -0.21113798
49 -2927.46210058 -2927.25378252 0.00209108 -0.65432756 -0.21113798
50 -2927.48270024 -2927.41212333 0.00148630 -0.72914987 -0.39161968
51 -2927.49822500 -2927.41212333 0.00148630 -0.72914987 -0.39161968
52 -2927.50765361 -2927.41212333 0.00148630 -0.72914987 -0.39161968
53 -2927.51223225 -2927.41212333 0.00148630 -0.72914987 -0.39161968
54 -2927.51510653 -2927.41212333 0.00148630 -0.72914987 -0.39161968
55 -2927.52035921 -2927.41212333 0.00148630 -0.72914987 -0.39161968
56 -2927.53170012 -2927.41212333 0.00148630 -0.72914987 -0.39161968
57 -2927.54910408 -2927.41212333 0.00148630 -0.72914987 -0.39161968
58 -2927.57357292 -2927.41212333 0.00148630 -0.72914987 -0.39161968
59 -2927.60356966 -2927.41212333 0.00148630 -0.72914987 -0.39161968
60 -2927.63344447 -2927.54449679 0.00204640 -1.06571776 0.04430271
61 -2927.66186165 -2927.54449679 0.00204640 -1.06571776 0.04430271
62 -2927.68810360 -2927.54449679 0.00204640 -1.06571776 0.04430271
63 -2927.71163480 -2927.54449679 0.00204640 -1.06571776 0.04430271
64 -2927.73036225 -2927.54449679 0.00204640 -1.06571776 0.04430271
65 -2927.74726656 -2927.54449679 0.00204640 -1.06571776 0.04430271
66 -2927.76525638 -2927.54449679 0.00204640 -1.06571776 0.04430271
67 -2927.78432762 -2927.54449679 0.00204640 -1.06571776 0.04430271
68 -2927.80305095 -2927.54449679 0.00204640 -1.06571776 0.04430271
69 -2927.82406714 -2927.54449679 0.00204640 -1.06571776 0.04430271
70 -2927.84622122 -2927.75621522 0.00356092 0.06232090 -0.94076248
71 -2927.86886493 -2927.75621522 0.00356092 0.06232090 -0.94076248
72 -2927.89150302 -2927.75621522 0.00356092 0.06232090 -0.94076248
73 -2927.91480122 -2927.75621522 0.00356092 0.06232090 -0.94076248
74 -2927.93739399 -2927.75621522 0.00356092 0.06232090 -0.94076248
75 -2927.96075707 -2927.75621522 0.00356092 0.06232090 -0.94076248
76 -2927.98525702 -2927.75621522 0.00356092 0.06232090 -0.94076248
77 -2928.00918972 -2927.75621522 0.00356092 0.06232090 -0.94076248
78 -2928.03266453 -2927.75621522 0.00356092 0.06232090 -0.94076248
79 -2928.05673430 -2927.75621522 0.00356092 0.06232090 -0.94076248
80 -2928.08120268 -2927.97383685 0.00511363 -0.03242365 -1.20956903
81 -2928.10618717 -2927.97383685 0.00511363 -0.03242365 -1.20956903
82 -2928.13191751 -2927.97383685 0.00511363 -0.03242365 -1.20956903
83 -2928.15675025 -2927.97383685 0.00511363 -0.03242365 -1.20956903
84 -2928.18178044 -2927.97383685 0.00511363 -0.03242365 -1.20956903
85 -2928.20538210 -2927.97383685 0.00511363 -0.03242365 -1.20956903
86 -2928.22991006 -2927.97383685 0.00511363 -0.03242365 -1.20956903
87 -2928.25238345 -2927.97383685 0.00511363 -0.03242365 -1.20956903
88 -2928.27490378 -2927.97383685 0.00511363 -0.03242365 -1.20956903
89 -2928.29697980 -2927.97383685 0.00511363 -0.03242365 -1.20956903
90 -2928.31902032 -2928.21552149 0.00511983 0.08421866 -1.19120544
91 -2928.34079951 -2928.21552149 0.00511983 0.08421866 -1.19120544
92 -2928.36448072 -2928.21552149 0.00511983 0.08421866 -1.19120544
93 -2928.38918869 -2928.21552149 0.00511983 0.08421866 -1.19120544
94 -2928.41578734 -2928.21552149 0.00511983 0.08421866 -1.19120544
95 -2928.44466633 -2928.21552149 0.00511983 0.08421866 -1.19120544
96 -2928.47414034 -2928.21552149 0.00511983 0.08421866 -1.19120544
97 -2928.50507273 -2928.21552149 0.00511983 0.08421866 -1.19120544
98 -2928.53751007 -2928.21552149 0.00511983 0.08421866 -1.19120544
99 -2928.56947939 -2928.21552149 0.00511983 0.08421866 -1.19120544
100 -2928.60000318 -2928.46411283 0.00779929 -0.14908790 -1.24292534
Loop time of 0.579661 on 1 procs for 100 steps with 864 atoms
Performance: 29.811 ns/day, 0.805 hours/ns, 172.515 timesteps/s, 149.053 katom-step/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.54316 | 0.54316 | 0.54316 | 0.0 | 93.70
Neigh | 0.0041212 | 0.0041212 | 0.0041212 | 0.0 | 0.71
Comm | 0.0034702 | 0.0034702 | 0.0034702 | 0.0 | 0.60
Output | 0.014085 | 0.014085 | 0.014085 | 0.0 | 2.43
Modify | 0.01321 | 0.01321 | 0.01321 | 0.0 | 2.28
Other | | 0.001612 | | | 0.28
Nlocal: 864 ave 864 max 864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3767 ave 3767 max 3767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 96746 ave 96746 max 96746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 96746
Ave neighs/atom = 111.97454
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:00

178
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@ -0,0 +1,178 @@
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
1 by 2 by 2 MPI processor grid
timestep 0.002
create_atoms 1 box
Created 864 atoms
using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
create_atoms CPU = 0.001 seconds
pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al
# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
variable toteng equal "etotal"
fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
thermo_style custom step etotal f_2[*]
thermo_modify format float %14.8f
thermo 1
run 100
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.6825
ghost atom cutoff = 8.6825
binsize = 4.34125, bins = 6 6 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
Step TotEng f_2[1] f_2[2] f_2[3] f_2[4]
0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000
1 -2888.74473521 0.00000000 0.00000000 0.00000000 0.00000000
2 -2898.78463435 0.00000000 0.00000000 0.00000000 0.00000000
3 -2910.70366466 0.00000000 0.00000000 0.00000000 0.00000000
4 -2919.40999553 0.00000000 0.00000000 0.00000000 0.00000000
5 -2923.23570887 0.00000000 0.00000000 0.00000000 0.00000000
6 -2923.77707961 0.00000000 0.00000000 0.00000000 0.00000000
7 -2922.94386730 0.00000000 0.00000000 0.00000000 0.00000000
8 -2921.92251474 0.00000000 0.00000000 0.00000000 0.00000000
9 -2921.42476103 0.00000000 0.00000000 0.00000000 0.00000000
10 -2921.79501042 -2915.27419717 148.08574615 1.60354430 1.51194865
11 -2922.99498349 -2915.27419717 148.08574615 1.60354430 1.51194865
12 -2924.64023395 -2915.27419717 148.08574615 1.60354430 1.51194865
13 -2926.19980790 -2915.27419717 148.08574615 1.60354430 1.51194865
14 -2927.25022454 -2915.27419717 148.08574615 1.60354430 1.51194865
15 -2927.64953875 -2915.27419717 148.08574615 1.60354430 1.51194865
16 -2927.52804735 -2915.27419717 148.08574615 1.60354430 1.51194865
17 -2927.14916045 -2915.27419717 148.08574615 1.60354430 1.51194865
18 -2926.76078244 -2915.27419717 148.08574615 1.60354430 1.51194865
19 -2926.51878380 -2915.27419717 148.08574615 1.60354430 1.51194865
20 -2926.47129883 -2926.31628615 2.10313655 1.62594474 2.38000930
21 -2926.59030835 -2926.31628615 2.10313655 1.62594474 2.38000930
22 -2926.80121221 -2926.31628615 2.10313655 1.62594474 2.38000930
23 -2927.02526150 -2926.31628615 2.10313655 1.62594474 2.38000930
24 -2927.20079704 -2926.31628615 2.10313655 1.62594474 2.38000930
25 -2927.30192483 -2926.31628615 2.10313655 1.62594474 2.38000930
26 -2927.33194351 -2926.31628615 2.10313655 1.62594474 2.38000930
27 -2927.31647527 -2926.31628615 2.10313655 1.62594474 2.38000930
28 -2927.28391864 -2926.31628615 2.10313655 1.62594474 2.38000930
29 -2927.25821953 -2926.31628615 2.10313655 1.62594474 2.38000930
30 -2927.25085808 -2927.13609190 0.06387000 1.52055179 1.31247839
31 -2927.25723201 -2927.13609190 0.06387000 1.52055179 1.31247839
32 -2927.27197789 -2927.13609190 0.06387000 1.52055179 1.31247839
33 -2927.28667044 -2927.13609190 0.06387000 1.52055179 1.31247839
34 -2927.29879455 -2927.13609190 0.06387000 1.52055179 1.31247839
35 -2927.30701891 -2927.13609190 0.06387000 1.52055179 1.31247839
36 -2927.31785921 -2927.13609190 0.06387000 1.52055179 1.31247839
37 -2927.33272014 -2927.13609190 0.06387000 1.52055179 1.31247839
38 -2927.35282056 -2927.13609190 0.06387000 1.52055179 1.31247839
39 -2927.37849130 -2927.13609190 0.06387000 1.52055179 1.31247839
40 -2927.40448350 -2927.32080685 0.00219675 -0.52051260 -0.50322958
41 -2927.42423249 -2927.32080685 0.00219675 -0.52051260 -0.50322958
42 -2927.43769919 -2927.32080685 0.00219675 -0.52051260 -0.50322958
43 -2927.44493813 -2927.32080685 0.00219675 -0.52051260 -0.50322958
44 -2927.44923137 -2927.32080685 0.00219675 -0.52051260 -0.50322958
45 -2927.45439729 -2927.32080685 0.00219675 -0.52051260 -0.50322958
46 -2927.46365674 -2927.32080685 0.00219675 -0.52051260 -0.50322958
47 -2927.48173952 -2927.32080685 0.00219675 -0.52051260 -0.50322958
48 -2927.50371663 -2927.32080685 0.00219675 -0.52051260 -0.50322958
49 -2927.52750629 -2927.32080685 0.00219675 -0.52051260 -0.50322958
50 -2927.54872274 -2927.47358404 0.00168128 -0.79883601 -0.48497973
51 -2927.56277664 -2927.47358404 0.00168128 -0.79883601 -0.48497973
52 -2927.57050508 -2927.47358404 0.00168128 -0.79883601 -0.48497973
53 -2927.57241043 -2927.47358404 0.00168128 -0.79883601 -0.48497973
54 -2927.57517748 -2927.47358404 0.00168128 -0.79883601 -0.48497973
55 -2927.58161786 -2927.47358404 0.00168128 -0.79883601 -0.48497973
56 -2927.59393740 -2927.47358404 0.00168128 -0.79883601 -0.48497973
57 -2927.61367876 -2927.47358404 0.00168128 -0.79883601 -0.48497973
58 -2927.64096296 -2927.47358404 0.00168128 -0.79883601 -0.48497973
59 -2927.67356621 -2927.47358404 0.00168128 -0.79883601 -0.48497973
60 -2927.70625176 -2927.60908846 0.00241645 -1.10903745 0.07175615
61 -2927.73673853 -2927.60908846 0.00241645 -1.10903745 0.07175615
62 -2927.76292153 -2927.60908846 0.00241645 -1.10903745 0.07175615
63 -2927.78541405 -2927.60908846 0.00241645 -1.10903745 0.07175615
64 -2927.80292853 -2927.60908846 0.00241645 -1.10903745 0.07175615
65 -2927.81988675 -2927.60908846 0.00241645 -1.10903745 0.07175615
66 -2927.83680256 -2927.60908846 0.00241645 -1.10903745 0.07175615
67 -2927.85379296 -2927.60908846 0.00241645 -1.10903745 0.07175615
68 -2927.87418119 -2927.60908846 0.00241645 -1.10903745 0.07175615
69 -2927.89451588 -2927.60908846 0.00241645 -1.10903745 0.07175615
70 -2927.91602570 -2927.82832077 0.00334657 0.04700770 -0.91589129
71 -2927.93874793 -2927.82832077 0.00334657 0.04700770 -0.91589129
72 -2927.96195498 -2927.82832077 0.00334657 0.04700770 -0.91589129
73 -2927.98521535 -2927.82832077 0.00334657 0.04700770 -0.91589129
74 -2928.01060565 -2927.82832077 0.00334657 0.04700770 -0.91589129
75 -2928.03584561 -2927.82832077 0.00334657 0.04700770 -0.91589129
76 -2928.06090892 -2927.82832077 0.00334657 0.04700770 -0.91589129
77 -2928.08509438 -2927.82832077 0.00334657 0.04700770 -0.91589129
78 -2928.11095399 -2927.82832077 0.00334657 0.04700770 -0.91589129
79 -2928.13711339 -2927.82832077 0.00334657 0.04700770 -0.91589129
80 -2928.16413424 -2928.04905744 0.00575008 -0.05409710 -1.19501222
81 -2928.19005959 -2928.04905744 0.00575008 -0.05409710 -1.19501222
82 -2928.21654649 -2928.04905744 0.00575008 -0.05409710 -1.19501222
83 -2928.24249986 -2928.04905744 0.00575008 -0.05409710 -1.19501222
84 -2928.26861892 -2928.04905744 0.00575008 -0.05409710 -1.19501222
85 -2928.29480718 -2928.04905744 0.00575008 -0.05409710 -1.19501222
86 -2928.32144325 -2928.04905744 0.00575008 -0.05409710 -1.19501222
87 -2928.34727619 -2928.04905744 0.00575008 -0.05409710 -1.19501222
88 -2928.37131285 -2928.04905744 0.00575008 -0.05409710 -1.19501222
89 -2928.39531126 -2928.04905744 0.00575008 -0.05409710 -1.19501222
90 -2928.41739503 -2928.30652706 0.00595440 0.06693205 -1.24851322
91 -2928.43978811 -2928.30652706 0.00595440 0.06693205 -1.24851322
92 -2928.46316822 -2928.30652706 0.00595440 0.06693205 -1.24851322
93 -2928.48654219 -2928.30652706 0.00595440 0.06693205 -1.24851322
94 -2928.51132482 -2928.30652706 0.00595440 0.06693205 -1.24851322
95 -2928.53938009 -2928.30652706 0.00595440 0.06693205 -1.24851322
96 -2928.56852408 -2928.30652706 0.00595440 0.06693205 -1.24851322
97 -2928.59814410 -2928.30652706 0.00595440 0.06693205 -1.24851322
98 -2928.62787940 -2928.30652706 0.00595440 0.06693205 -1.24851322
99 -2928.65853178 -2928.30652706 0.00595440 0.06693205 -1.24851322
100 -2928.68735978 -2928.55806426 0.00711607 -0.13829819 -1.25519738
Loop time of 0.327437 on 4 procs for 100 steps with 864 atoms
Performance: 52.774 ns/day, 0.455 hours/ns, 305.402 timesteps/s, 263.868 katom-step/s
91.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.27213 | 0.27259 | 0.27312 | 0.1 | 83.25
Neigh | 0.00096945 | 0.0015991 | 0.0022533 | 1.5 | 0.49
Comm | 0.026726 | 0.027088 | 0.027516 | 0.2 | 8.27
Output | 0.0029839 | 0.0048706 | 0.0097487 | 4.0 | 1.49
Modify | 0.012374 | 0.016834 | 0.018623 | 2.0 | 5.14
Other | | 0.004455 | | | 1.36
Nlocal: 216 ave 224 max 204 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost: 2147 ave 2159 max 2139 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs: 24185.8 ave 26045 max 21309 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Total # of neighbors = 96743
Ave neighs/atom = 111.97106
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:00