diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index ba79f78cb29ece5e0c6f4f0017fafa4c18c7906f..a5a874fa8bcb4bcd57bc914273a3db4272ebb7a8 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
<!-- HTML_ONLY -->
<HEAD>
<TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="31 Mar 2017 version">
+<META NAME="docnumber" CONTENT="11 Apr 2017 version">
<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
</HEAD>
@@ -21,7 +21,7 @@
<H1></H1>
LAMMPS Documentation :c,h3
-31 Mar 2017 version :c,h4
+11 Apr 2017 version :c,h4
Version info: :h4
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index e80b0303eb58ed82c40cf70609e4d77e39920947..3f1d6ff2039cd77b32b8bbb888422731c3e5c952 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -1155,7 +1155,7 @@ USER-OMP, t = OPT.
"zero"_dihedral_zero.html,
"hybrid"_dihedral_hybrid.html,
"charmm (ko)"_dihedral_charmm.html,
-"charmmfsh"_dihedral_charmm.html,
+"charmmfsw"_dihedral_charmm.html,
"class2 (ko)"_dihedral_class2.html,
"harmonic (io)"_dihedral_harmonic.html,
"helix (o)"_dihedral_helix.html,
diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt
index 6f59f8b55ef563d4551c1a55703f4a5af06db0a2..579cb684740513eba174adfa2e07c68ddee50ee5 100644
--- a/doc/src/Section_howto.txt
+++ b/doc/src/Section_howto.txt
@@ -215,7 +215,7 @@ documentation for the formula it computes.
"special_bonds"_special_bonds.html charmm
"special_bonds"_special_bonds.html amber :ul
-NOTE: For CHARMM, the newer {charmmfsw} or {charmmfsh} styles were
+NOTE: For CHARMM, newer {charmmfsw} or {charmmfsh} styles were
released in March 2017. We recommend they be used instead of the
older {charmm} styles. See discussion of the differences on the "pair
charmm"_pair_charmm.html and "dihedral charmm"_dihedral_charmm.html
diff --git a/doc/src/dihedral_charmm.txt b/doc/src/dihedral_charmm.txt
index 9fe05a1148740230d5c3dc5cbf53fe63d034cc9e..918755ec3889678eacc5625f5b43bc401fb1a301 100644
--- a/doc/src/dihedral_charmm.txt
+++ b/doc/src/dihedral_charmm.txt
@@ -10,25 +10,25 @@ dihedral_style charmm command :h3
dihedral_style charmm/intel command :h3
dihedral_style charmm/kk command :h3
dihedral_style charmm/omp command :h3
-dihedral_style charmmfsh command :h3
+dihedral_style charmmfsw command :h3
[Syntax:]
dihedral_style style :pre
-style = {charmm} or {charmmfsh} :ul
+style = {charmm} or {charmmfsw} :ul
[Examples:]
dihedral_style charmm
-dihedral_style charmmfsh
+dihedral_style charmmfsw
dihedral_coeff 1 0.2 1 180 1.0
dihedral_coeff 2 1.8 1 0 1.0
dihedral_coeff 1 3.1 2 180 0.5 :pre
[Description:]
-The {charmm} and {charmmfsh} dihedral styles use the potential
+The {charmm} and {charmmfsw} dihedral styles use the potential
:c,image(Eqs/dihedral_charmm.jpg)
@@ -38,10 +38,12 @@ field (see comment on weighting factors below). See
"(Cornell)"_#dihedral-Cornell for a description of the AMBER force
field.
-NOTE: The newer {charmmfsh} style was released in March 2017. We
+NOTE: The newer {charmmfsw} style was released in March 2017. We
recommend it be used instead of the older {charmm} style when running
-a simulation with the CHARMM force field and Coulomb cutoffs, via the
-"pair_style lj/charmmfsw/coul/charmmfsh"_pair_charmm.html command.
+a simulation with the CHARMM force field, either with long-range
+Coulombics or a Coulomb cutoff, via the "pair_style
+lj/charmmfsw/coul/long"_pair_charmm.html and "pair_style
+lj/charmmfsw/coul/charmmfsh"_pair_charmm.html commands respectively.
Otherwise the older {charmm} style is fine to use. See the discussion
below and more details on the "pair_style charmm"_pair_charmm.html doc
page.
@@ -86,17 +88,18 @@ default). Otherwise 1-4 non-bonded interactions in dihedrals will be
computed twice.
For simulations using the CHARMM force field with a Coulomb cutoff,
-the difference between the {charmm} and {charmmfsh} styles is in the
+the difference between the {charmm} and {charmmfsw} styles is in the
computation of the 1-4 non-bond interactions, though only if the
distance between the two atoms is within the switching region of the
pairwise potential defined by the corresponding CHARMM pair style,
i.e. within the outer cutoff specified for the pair style. The
-{charmmfsh} style should only be used when using the "pair_style
-lj/charmmfsw/coul/charmmfsh"_pair_charmm.html to make the Coulombic
-pairwise calculations consistent. Use the {charmm} style with
-long-range Coulombics or the older "pair_style
-lj/charmm/coul/charmm"_pair_charmm.html command. See the discussion
-on the "CHARMM pair_style"_pair_charmm.html doc page for details.
+{charmmfsw} style should only be used when using the corresponding
+"pair_style lj/charmmfsw/coul/charmmfsw"_pair_charmm.html or
+"pair_style lj/charmmfsw/coul/long"_pair_charmm.html commands. Use
+the {charmm} style with the older "pair_style"_pair_charmm.html
+commands that have just "charmm" in their style name. See the
+discussion on the "CHARMM pair_style"_pair_charmm.html doc page for
+details.
Note that for AMBER force fields, which use pair styles with "lj/cut",
the special_bonds 1-4 scaling factor should be set to the AMBER
@@ -104,7 +107,7 @@ defaults (1/2 and 5/6) and all the dihedral weighting factors (4th
coeff above) must be set to 0.0. In this case, you can use any pair
style you wish, since the dihedral does not need any Lennard-Jones
parameter information and will not compute any 1-4 non-bonded
-interactions. Likewise the {charmm} or {charmmfsh} styles are
+interactions. Likewise the {charmm} or {charmmfsw} styles are
identical in this case since no 1-4 non-bonded interactions are
computed.
diff --git a/doc/src/pair_charmm.txt b/doc/src/pair_charmm.txt
index ba6e60e1214ed89f0c563f09863deb935fc4b076..9c5973c7255e240b5da207e9458c770198cfed43 100644
--- a/doc/src/pair_charmm.txt
+++ b/doc/src/pair_charmm.txt
@@ -99,9 +99,10 @@ artifacts.
NOTE: The newer {charmmfsw} or {charmmfsh} styles were released in
March 2017. We recommend they be used instead of the older {charmm}
-styles. Eventually code from the new styles will propagate into the
-related pair styles (e.g. implicit, accelerator, free energy
-variants).
+styles. This includes the newer "dihedral_style
+charmmfsw"_dihedral_charmm.html command. Eventually code from the new
+styles will propagate into the related pair styles (e.g. implicit,
+accelerator, free energy variants).
The general CHARMM formulas are as follows
diff --git a/examples/cmap/in.cmap b/examples/cmap/in.cmap
index d2b2714b826fc2f25abc00b2ec0c265726dc3e87..3b6f2767edc8cb8cbfcb99cbbb1446458fe7e4a0 100644
--- a/examples/cmap/in.cmap
+++ b/examples/cmap/in.cmap
@@ -9,11 +9,10 @@ boundary p p p
atom_style full
bond_style harmonic
angle_style charmm
-dihedral_style charmm
+dihedral_style charmmfsw
improper_style harmonic
-pair_style lj/charmm/coul/charmm 8 12
-#pair_style lj/charmmfsw/coul/charmmfsh 8 12
+pair_style lj/charmmfsw/coul/charmmfsh 8 12
pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap
diff --git a/examples/cmap/log.5Oct16.cmap.g++.1 b/examples/cmap/log.5Oct16.cmap.g++.1
deleted file mode 100644
index fbfc2b8baff4262d4e71a83ea7fb56b202effd6e..0000000000000000000000000000000000000000
--- a/examples/cmap/log.5Oct16.cmap.g++.1
+++ /dev/null
@@ -1,201 +0,0 @@
-LAMMPS (5 Oct 2016)
-# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
-
-units real
-neigh_modify delay 2 every 1
-#newton off
-
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-
-pair_style lj/charmm/coul/charmm 8 12
-#pair_style lj/charmmfsw/coul/charmmfsh 8 12
-pair_modify mix arithmetic
-
-fix cmap all cmap charmm22.cmap
-Reading potential file charmm22.cmap with DATE: 2016-09-26
-fix_modify cmap energy yes
-
-read_data gagg.data fix cmap crossterm CMAP
- orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 34 atoms
- scanning bonds ...
- 4 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 12 = max dihedrals/atom
- scanning impropers ...
- 1 = max impropers/atom
- reading bonds ...
- 33 bonds
- reading angles ...
- 57 angles
- reading dihedrals ...
- 75 dihedrals
- reading impropers ...
- 7 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 13 = max # of 1-4 neighbors
- 16 = max # of special neighbors
-
-special_bonds charmm
-fix 1 all nve
-
-#fix 1 all nvt temp 300 300 100.0
-#fix 2 all shake 1e-9 500 0 m 1.0
-
-velocity all create 0.0 12345678 dist uniform
-
-thermo 1000
-thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
-timestep 2.0
-
-run 100000
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 2 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 12 12 12
-Memory usage per processor = 14.6355 Mbytes
-Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
- 0 26.542777 -0.93822087 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023
- 1000 28.673005 -0.47724367 0.80029132 3.151679 4.4684446 -2.3928648 0.18604953
- 2000 27.67955 -1.170342 0.72018905 4.0400131 4.4713764 -2.5490207 0.21834436
- 3000 29.256656 -0.35856055 0.73303546 3.7411606 4.4710568 -2.8939692 0.37728884
- 4000 30.097549 -1.1353905 0.79007053 3.0688444 4.4091469 -2.3383587 0.20743631
- 5000 28.357525 -1.0723742 0.9180297 3.6579424 4.8792664 -2.3185572 0.088366962
- 6000 29.214175 -0.95299225 0.81926009 3.6805429 4.6742897 -2.9343577 0.26697813
- 7000 27.018614 -0.52423475 0.72502764 3.8840137 4.7780956 -2.3916009 0.24952584
- 8000 29.682167 -1.0939711 0.76111486 3.1090116 4.9359719 -2.5662984 0.1411154
- 9000 27.909695 -0.80905986 0.78952533 4.203187 4.1301204 -2.000402 0.088859259
- 10000 27.480298 -0.86273377 1.1293962 4.3857421 4.899282 -3.3895621 0.12126215
- 11000 28.303203 -1.0221152 0.62762348 4.055414 4.5863024 -2.5842816 0.17996907
- 12000 28.311127 -0.94227367 0.91859012 3.6673926 4.7018632 -3.902715 0.30065704
- 13000 30.818607 -1.5220116 0.95710386 3.3364371 4.543427 -3.0423067 0.16712905
- 14000 27.643736 -1.0144117 0.95806952 4.1046912 4.800236 -4.0534389 0.29293405
- 15000 27.660491 -1.0390086 0.78061056 4.1139174 4.7197202 -2.3670379 0.22126985
- 16000 27.845157 -0.63654502 0.78007478 3.9365994 4.949418 -3.1470214 0.22335355
- 17000 28.44772 -1.0255112 0.70402007 4.0573343 4.2887527 -2.2099596 0.048050962
- 18000 27.128323 -0.96218536 1.1327159 4.3222585 4.326607 -2.2881766 0.13491257
- 19000 27.337633 -0.78999574 0.80152298 4.2239689 4.7073478 -2.2924164 0.12710292
- 20000 27.780537 -0.46458072 0.79707671 3.7232618 4.943417 -2.5290628 0.26191223
- 21000 26.435484 -0.7803224 1.0753217 4.4196051 5.9945933 -2.3340925 0.16448475
- 22000 28.619429 -1.1623149 0.9401731 3.8508844 5.1636737 -2.5551846 0.25318434
- 23000 28.399338 -0.79700962 0.85575503 4.488526 4.5975422 -2.5663549 0.13601693
- 24000 29.645532 -1.158744 0.83180313 3.8193399 4.60319 -2.6847864 0.24260466
- 25000 28.695339 -1.4802204 0.76583757 3.6786272 4.8959496 -2.3627896 0.080867326
- 26000 28.149711 -1.029689 0.79383806 3.7885067 4.3345813 -2.1041553 0.14598209
- 27000 29.580373 -1.0525813 1.0262723 3.7767318 4.6119758 -2.2802386 0.088556038
- 28000 28.44308 -0.93411225 0.8794395 3.948079 4.780246 -2.1814583 0.14340149
- 29000 29.335621 -1.6087988 0.71803091 3.7819186 4.6688385 -2.4282242 0.16061111
- 30000 28.706138 -1.3938241 0.67713818 4.031275 4.4756505 -2.1807056 0.11461356
- 31000 27.451944 0.010297225 0.65064883 3.6402029 4.3607811 -2.5511516 0.12637237
- 32000 27.070878 -1.103158 1.1932199 5.1329709 4.5201653 -2.2224479 0.11215427
- 33000 29.889976 -1.6228316 0.69407996 3.5361991 4.3502767 -1.9847454 0.09089949
- 34000 28.223151 -0.927208 1.043253 3.4650939 5.1028142 -2.8127219 0.10648823
- 35000 27.985986 -0.48153861 0.63878449 3.3724641 4.9551679 -2.6565919 0.12123115
- 36000 28.580688 -1.4500694 1.055762 4.0490064 4.423782 -2.3103578 0.072747638
- 37000 29.192947 -0.49678176 1.1146731 2.9233947 4.5738603 -2.4376144 0.22874047
- 38000 26.954594 -0.53812359 0.79230685 4.3356989 5.0284656 -2.3791255 0.0486081
- 39000 27.567555 -0.57870028 0.73614374 4.191991 4.9209556 -2.6122044 0.08635571
- 40000 28.494172 -0.79057135 0.79072816 4.1893209 4.4826919 -2.4179635 0.14612898
- 41000 28.44904 -1.1002948 0.93405654 4.3586358 4.4338415 -2.2950944 0.15705834
- 42000 28.95725 -1.0297067 1.1632348 4.274711 4.9979487 -2.7611464 0.15944725
- 43000 28.640394 -0.70938882 0.68100893 3.1844315 5.1817454 -2.2837487 0.14189233
- 44000 27.997558 -1.0115099 0.59125208 4.0883422 4.6033907 -2.2775964 0.094273258
- 45000 27.67163 -0.67992747 1.1225552 3.9020703 4.8171056 -2.1952679 0.041418433
- 46000 28.822607 -0.6687953 0.74160059 3.3193715 4.5546965 -2.3024572 0.047569065
- 47000 29.20147 -1.4456785 0.79223353 3.8288813 4.5811826 -2.5154936 0.061230141
- 48000 27.843026 -1.0222301 0.87322137 4.3432743 4.4266307 -2.1414153 0.06802794
- 49000 28.199573 -1.1887794 1.2781088 4.0779644 4.5881353 -2.319775 0.094803547
- 50000 28.759212 -1.354416 0.68534569 3.8394841 4.2308134 -2.1281844 0.1395951
- 51000 27.876455 -1.5705462 0.76557156 4.5335223 4.523708 -2.203702 0.14679803
- 52000 27.930587 -1.2277489 0.96071516 3.960953 5.1152188 -2.4101451 0.060949521
- 53000 27.031236 -1.4746477 1.2341141 5.0540975 4.3656865 -2.1288513 0.092725656
- 54000 28.809394 -1.1162427 0.94350207 3.4013958 4.4755547 -2.3342811 0.18855912
- 55000 28.948415 -1.1560418 0.6260139 3.5386373 4.5244978 -2.340212 0.17474657
- 56000 28.048368 -0.95784532 0.76432571 4.1404665 4.4570033 -2.0899628 0.045693628
- 57000 28.707642 -1.366574 0.9907873 3.729903 4.3131997 -2.2777698 0.065420213
- 58000 26.361663 -1.0424403 1.0452563 5.0977108 4.7035231 -2.3101244 0.13671642
- 59000 29.218218 -1.2210564 0.62435875 3.4236327 4.5481681 -2.1575943 0.037984042
- 60000 27.655546 -1.1053224 0.86323501 3.7641375 4.8946898 -2.2422249 0.077725979
- 61000 27.252108 -1.3744824 1.1150806 5.0444848 4.4878135 -2.2743829 0.058331257
- 62000 27.163469 -1.1715781 0.72099321 4.5295501 4.9509918 -2.2993961 0.050401105
- 63000 29.581575 -1.2238537 0.86303245 3.1194038 5.2218965 -2.5002427 0.055032632
- 64000 27.897822 -1.1011516 0.74540883 4.2869228 4.3394269 -2.2552393 0.1403321
- 65000 27.083245 -1.0633392 0.92771724 5.0805224 4.2747962 -2.2388039 0.064196692
- 66000 29.072723 -1.5514209 0.89798805 4.2600224 4.4261812 -2.3524752 0.15067414
- 67000 27.308181 -0.72224802 0.97109517 4.5074578 4.4559352 -2.1381121 0.089297603
- 68000 27.505686 -0.43855431 0.80785812 4.1917251 5.0157721 -2.3382145 0.11105164
- 69000 29.041681 -0.64735378 0.89874684 3.3891579 4.3753361 -2.2320941 0.14716747
- 70000 29.735756 -1.7061457 0.9206878 3.5767878 4.3851664 -2.2516304 0.097196062
- 71000 28.224352 -0.92217702 0.86093586 3.9507157 4.5596589 -2.2173397 0.089116669
- 72000 29.282336 -1.056142 0.65185725 3.8735742 4.4839333 -2.4314756 0.071909704
- 73000 26.257283 -0.64273826 0.98300685 5.063943 5.045958 -2.5544375 0.2180275
- 74000 28.825119 -0.97736616 0.87201848 3.55875 4.3653309 -2.2303567 0.098963875
- 75000 29.239507 -0.96508809 0.74517323 3.4306236 4.7651921 -2.6077732 0.17883654
- 76000 27.349841 -0.50990238 1.1183613 4.4252451 4.4097775 -2.4125794 0.18483606
- 77000 28.130197 -1.4081219 0.94921357 4.2572132 4.5162849 -2.4013797 0.073744606
- 78000 28.235774 -0.9214321 0.6324981 3.8697686 4.8092154 -2.2272847 0.092108346
- 79000 26.732846 -0.55949486 1.0989617 5.0088609 4.4930687 -2.277945 0.03855146
- 80000 28.529208 -0.94244671 0.79407482 3.961106 4.3930011 -2.3127726 0.091124948
- 81000 29.603852 -1.6116062 1.060847 3.7824932 4.151001 -1.9139868 0.19875986
- 82000 28.232876 -1.1833011 1.0182713 3.4195758 5.1394333 -2.4632697 0.28501012
- 83000 29.565482 -1.3479552 0.99056973 3.7851802 4.4781011 -2.7872481 0.2031991
- 84000 28.780274 -1.3073882 1.0512637 4.004638 4.502282 -2.3789146 0.015656202
- 85000 27.262312 -1.1305346 1.203524 4.7938623 4.1747105 -2.0952844 0.054240361
- 86000 28.157348 -1.0662817 0.81163796 3.9912709 4.8320213 -2.255237 0.14698333
- 87000 28.445543 -1.3365026 0.78156195 4.4767689 4.4457575 -2.5008786 0.13879386
- 88000 27.656717 -1.1490599 0.87974869 4.4629952 4.7023033 -2.3258145 0.081904139
- 89000 28.838821 -1.020709 0.85587929 3.7110705 4.4938307 -2.4914483 0.11447952
- 90000 27.356497 -0.59107077 0.81879666 4.5209332 4.4703836 -2.3806717 0.071307775
- 91000 27.780445 -0.80564513 0.94752313 3.8468943 4.2924253 -2.1011134 0.1118672
- 92000 28.555276 -1.3514732 0.80826674 3.9590742 4.5775954 -2.4891232 0.054254978
- 93000 28.747267 -1.2133243 0.75507246 4.1319789 4.9048611 -2.4913887 0.13045693
- 94000 27.479343 -0.69973695 0.99696121 3.5966229 4.549025 -2.4155312 0.41745762
- 95000 27.726945 -1.1905026 1.1120842 4.7433275 4.5386861 -2.7947142 0.33671682
- 96000 28.021114 -1.0341645 0.6663033 4.2397505 4.6203984 -1.9904034 0.10972565
- 97000 28.382022 -1.3916008 1.180588 4.0729621 4.6741792 -2.554927 0.13462346
- 98000 27.895969 -0.7496449 1.3072185 4.2611888 4.3726077 -2.1320701 0.15376665
- 99000 28.517889 -1.2183957 1.279778 3.957647 4.2638434 -2.2888407 0.042705003
- 100000 28.109211 -1.2538948 0.83671785 4.3734766 4.544545 -2.3076497 0.042189096
-Loop time of 2.84552 on 1 procs for 100000 steps with 34 atoms
-
-Performance: 6072.706 ns/day, 0.004 hours/ns, 35142.973 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.94207 | 0.94207 | 0.94207 | 0.0 | 33.11
-Bond | 1.6125 | 1.6125 | 1.6125 | 0.0 | 56.67
-Neigh | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 0.26
-Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 0.45
-Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03
-Modify | 0.21483 | 0.21483 | 0.21483 | 0.0 | 7.55
-Other | | 0.05524 | | | 1.94
-
-Nlocal: 34 ave 34 max 34 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 395 ave 395 max 395 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 395
-Ave neighs/atom = 11.6176
-Ave special neighs/atom = 9.52941
-Neighbor list builds = 237
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/cmap/log.5Oct16.cmap.g++.4 b/examples/cmap/log.5Oct16.cmap.g++.4
deleted file mode 100644
index de5d670073dd10a47f59634bf80160e5f4162a71..0000000000000000000000000000000000000000
--- a/examples/cmap/log.5Oct16.cmap.g++.4
+++ /dev/null
@@ -1,201 +0,0 @@
-LAMMPS (5 Oct 2016)
-# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
-
-units real
-neigh_modify delay 2 every 1
-#newton off
-
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-
-pair_style lj/charmm/coul/charmm 8 12
-#pair_style lj/charmmfsw/coul/charmmfsh 8 12
-pair_modify mix arithmetic
-
-fix cmap all cmap charmm22.cmap
-Reading potential file charmm22.cmap with DATE: 2016-09-26
-fix_modify cmap energy yes
-
-read_data gagg.data fix cmap crossterm CMAP
- orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 34 atoms
- scanning bonds ...
- 4 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 12 = max dihedrals/atom
- scanning impropers ...
- 1 = max impropers/atom
- reading bonds ...
- 33 bonds
- reading angles ...
- 57 angles
- reading dihedrals ...
- 75 dihedrals
- reading impropers ...
- 7 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 13 = max # of 1-4 neighbors
- 16 = max # of special neighbors
-
-special_bonds charmm
-fix 1 all nve
-
-#fix 1 all nvt temp 300 300 100.0
-#fix 2 all shake 1e-9 500 0 m 1.0
-
-velocity all create 0.0 12345678 dist uniform
-
-thermo 1000
-thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
-timestep 2.0
-
-run 100000
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 2 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 14
- ghost atom cutoff = 14
- binsize = 7 -> bins = 12 12 12
-Memory usage per processor = 15.9307 Mbytes
-Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
- 0 26.542777 -0.93822087 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023
- 1000 28.673005 -0.47724367 0.80029132 3.151679 4.4684446 -2.3928648 0.18604953
- 2000 27.67955 -1.170342 0.72018905 4.0400131 4.4713764 -2.5490207 0.21834436
- 3000 29.256656 -0.35856055 0.73303546 3.7411606 4.4710568 -2.8939692 0.37728884
- 4000 30.097549 -1.1353905 0.79007053 3.0688444 4.4091469 -2.3383587 0.20743631
- 5000 28.357525 -1.0723742 0.9180297 3.6579424 4.8792663 -2.3185572 0.088366962
- 6000 29.214175 -0.95299239 0.81926011 3.6805428 4.6742897 -2.9343578 0.26697816
- 7000 27.018614 -0.52423469 0.72502751 3.8840141 4.7780958 -2.3916014 0.24952572
- 8000 29.682494 -1.0940368 0.76113051 3.1089345 4.9357863 -2.5662256 0.14112613
- 9000 27.853918 -0.7913741 0.79503268 4.2177256 4.146792 -2.00475 0.090585666
- 10000 27.13754 -0.80551128 1.1325023 4.4718283 5.2460631 -3.4947725 0.11893125
- 11000 28.277434 -1.4897448 0.90075953 4.1895717 4.3594269 -1.9553119 0.090222212
- 12000 28.630973 -1.222206 0.67796385 3.3905661 4.9691334 -2.9052721 0.13897658
- 13000 28.593007 -0.95684026 0.75585196 3.7242568 4.7417932 -2.3893117 0.2074121
- 14000 26.147115 -0.6026921 0.93591488 5.1292829 4.9821952 -2.2571835 0.11872421
- 15000 26.29432 -0.82424162 1.048979 4.5569495 5.1189308 -2.9750422 0.16195676
- 16000 29.189992 -0.80998247 0.74093508 3.8299275 4.4536688 -2.5497538 0.19155639
- 17000 25.878012 -0.3519646 1.0988924 4.7359591 5.3923098 -2.7211029 0.13405223
- 18000 27.726135 -0.28229987 0.63072344 4.1777888 4.7237271 -2.2177157 0.15939372
- 19000 27.153504 -0.66477422 0.77910129 4.2036117 5.113851 -2.3494315 0.094793307
- 20000 28.044833 -1.2835827 0.88745367 3.9955526 4.5077788 -3.0116467 0.17197859
- 21000 27.205696 -0.74090037 1.0023251 4.3421733 4.912671 -2.3473271 0.26089356
- 22000 27.385785 -0.93740972 0.84554838 4.562743 4.883866 -2.2110955 0.11573301
- 23000 27.05534 -0.95605442 0.96719024 3.9277618 5.0359014 -2.6135949 0.21368061
- 24000 28.273378 -0.97543103 0.8983443 4.2067985 4.4782971 -2.4230505 0.30311692
- 25000 27.477789 -0.20383849 0.8380706 3.8037992 4.8312504 -2.5831791 0.093843746
- 26000 30.344199 -1.9773473 0.92882437 3.7821405 4.5176677 -2.3020968 0.2194307
- 27000 27.32767 -0.9803839 0.92988865 3.7611603 5.0328211 -2.4647656 0.18213622
- 28000 27.34208 -1.037938 0.74488346 4.1727342 4.7056812 -2.2718346 0.17741362
- 29000 27.682777 -0.51006495 0.57074224 4.7332237 4.7080462 -2.0491512 0.2130517
- 30000 24.925731 0.13670248 0.84976065 4.4143762 6.0677158 -3.5479173 0.28059419
- 31000 28.623419 -0.90725708 1.0710501 3.6930688 4.6639301 -2.2225373 0.20988139
- 32000 27.732286 -1.1948367 0.89230134 4.4398373 4.8923907 -3.5849327 0.49167488
- 33000 28.800772 -1.5319589 0.93455495 4.1634728 4.6107706 -2.3503486 0.22636535
- 34000 27.374398 -1.0957453 0.89450276 3.9829508 4.991786 -2.3548834 0.15869465
- 35000 28.38753 -0.89261166 0.90000776 3.536864 4.4293294 -2.4218118 0.10640557
- 36000 27.713974 0.088038031 0.85190574 3.8969601 4.6256355 -2.7935475 0.34671662
- 37000 29.13007 -1.378597 0.74412556 3.131538 4.6458653 -2.9373734 0.38035616
- 38000 28.556573 -1.4055344 1.139984 4.0035753 4.2938358 -2.489329 0.25338326
- 39000 26.447036 -1.1829705 0.87032438 5.0804461 4.5772023 -2.7346466 0.32165802
- 40000 27.991454 -0.64295679 0.61020872 4.165871 4.4623087 -2.2244194 0.13826991
- 41000 29.483296 -1.2400745 0.66926627 3.3473666 4.5766617 -2.3051145 0.12171554
- 42000 26.948627 -1.2162288 1.1440628 4.3993073 5.1176533 -2.4734485 0.15497709
- 43000 28.04459 -0.26543193 0.83647367 3.5160747 4.6964397 -2.2805068 0.12618821
- 44000 28.213608 -1.216128 0.9132792 4.0206483 4.9483599 -2.3387049 0.10132022
- 45000 28.283506 -1.0390766 0.86113772 4.504509 4.7209088 -2.3043085 0.14588362
- 46000 27.433853 -0.57912107 0.78448334 4.5998579 5.1181394 -2.6165094 0.18722528
- 47000 27.552939 -1.1128925 0.80087638 4.3448001 4.8062869 -2.4296883 0.2702479
- 48000 28.874034 -1.3242519 0.71770727 3.5648565 4.4671824 -2.2608958 0.16115978
- 49000 29.216186 -1.2210307 0.76937497 3.9260628 4.7550577 -2.7316081 0.085505664
- 50000 28.065856 -1.1545547 0.86953819 4.4137666 4.732157 -2.4450867 0.23320539
- 51000 26.308975 -0.99728352 0.90408444 4.2400186 5.6340425 -2.2090554 0.079882158
- 52000 28.517571 -1.5027398 0.83520278 3.8176552 4.3001251 -2.0731682 0.1665375
- 53000 28.77579 -1.3564268 0.97253881 3.6866407 4.8532347 -2.5330776 0.17668411
- 54000 29.135315 -1.0994106 0.67605671 3.6819254 4.3134408 -1.9796929 0.076951331
- 55000 26.168938 -0.76247492 0.88784685 4.6533473 6.0484793 -2.1334561 0.036876985
- 56000 27.471775 -0.68648837 1.0576168 4.0354311 4.4767052 -2.2368959 0.24950568
- 57000 29.787083 -1.4914384 1.0702944 3.5388133 4.5173097 -2.6694464 0.27937092
- 58000 28.705448 -1.3016617 0.63337853 3.9552713 4.4119825 -1.8774657 0.17540021
- 59000 29.130155 -0.91647363 0.84384883 3.1076903 4.5346348 -2.3457338 0.16674486
- 60000 26.874199 -0.81598034 1.3432151 5.1322624 4.9545484 -2.9566615 0.25950486
- 61000 27.401306 -0.82895856 1.1636949 4.020154 4.5745928 -2.601466 0.18061051
- 62000 28.930313 -1.5231967 0.85173243 4.3517328 4.4878662 -2.5859205 0.1755493
- 63000 26.56874 0.026147233 0.60836216 4.4231618 4.4390677 -2.1721849 0.08594237
- 64000 26.729023 -0.76953985 0.76734633 4.5104288 5.0886456 -2.2118551 0.11339216
- 65000 28.900471 -1.3901477 0.86194657 4.2774976 4.498325 -2.3672362 0.20668335
- 66000 26.884253 -0.21198879 0.98509625 4.0843117 4.4344172 -2.3289416 0.23631017
- 67000 27.210888 -0.84075559 1.0396559 4.7253607 4.4314589 -2.2985702 0.19326507
- 68000 28.042102 -1.1898715 1.053534 3.8748712 4.4358449 -2.3998723 0.2431659
- 69000 28.939141 -1.6968936 0.98155912 4.0460838 5.0075204 -2.5547087 0.28645131
- 70000 27.15577 -0.85202797 1.1469079 4.7645212 4.6133209 -2.3410451 0.086576572
- 71000 25.507417 -0.27780727 0.95157881 4.8759406 4.853401 -2.9598705 0.41011008
- 72000 29.804703 -1.4847015 0.96345767 3.6797304 4.3678377 -2.4594626 0.14480206
- 73000 28.602798 -1.4906143 0.72497266 4.2442974 4.5360598 -2.3621638 0.14385651
- 74000 28.4928 -0.91319873 1.0377472 3.8033127 4.3991601 -2.4051911 0.095567428
- 75000 26.38168 -0.70733237 1.1557817 5.697939 4.5935618 -2.4285007 0.058980519
- 76000 27.16626 -0.83631031 0.84844246 4.7460887 4.5801472 -2.1260014 0.12845946
- 77000 29.040661 -1.3089499 0.80285084 4.664804 4.5215895 -2.6861939 0.13215598
- 78000 27.477871 -1.0600977 0.88595045 4.6264017 5.4095605 -2.474411 0.10987174
- 79000 26.151797 -0.55779685 0.91382436 4.99964 4.9184022 -2.2547241 0.22854038
- 80000 28.14523 -0.54460026 0.8982411 3.5374555 4.3785673 -2.3196807 0.088567964
- 81000 29.029941 -1.6467789 0.79042284 3.7269899 4.7407998 -2.3795824 0.1408727
- 82000 27.920287 -0.72798032 1.0076975 3.4449461 4.5621371 -2.8239074 0.25103454
- 83000 29.131054 -1.114367 0.76887285 3.459639 4.5163922 -2.607825 0.19991648
- 84000 28.249768 -0.69944068 1.0510846 4.0436296 4.6430538 -2.4213355 0.077299966
- 85000 28.06888 -0.62132922 0.91829312 4.1294147 4.3099557 -2.354063 0.15866186
- 86000 28.664264 -1.1022906 0.87831695 4.5773522 4.6045802 -2.9206875 0.33950063
- 87000 27.960967 -1.2852756 0.77694253 3.9011301 4.9114139 -3.2374868 0.3068138
- 88000 27.190678 -1.2803268 1.1545301 4.5769709 5.2404761 -2.3825838 0.10356039
- 89000 26.792931 -0.44516641 1.0236244 4.2007253 4.7098685 -2.3608551 0.034447062
- 90000 27.173991 -0.87185611 1.065719 4.1953618 4.6856408 -2.6539232 0.16957757
- 91000 28.626528 -1.239257 0.89524651 4.7048012 4.6344201 -2.7367901 0.43534143
- 92000 27.661812 -1.109044 0.92817391 5.0294489 4.3890711 -2.4108669 0.12570139
- 93000 28.156793 -1.0820907 0.92812693 4.938385 4.4901426 -2.4023366 0.30135781
- 94000 28.842149 -1.3524969 1.1451109 4.3125908 4.6959035 -2.6747199 0.2254607
- 95000 27.862247 -1.2119045 1.0218976 4.2614082 4.4931316 -2.6902934 0.16345201
- 96000 27.084973 -0.93738328 1.3984324 4.5647189 4.4232205 -2.2834097 0.11217888
- 97000 27.587078 -0.89397255 0.78218462 3.8944421 4.3981479 -2.4205318 0.16570942
- 98000 27.981746 -1.2380545 0.84847869 4.311441 4.7340377 -2.4270441 0.023565612
- 99000 27.476625 -0.8569146 0.82550381 4.1656963 4.4064921 -2.4169708 0.160814
- 100000 26.121325 -0.63610855 1.0803389 4.9257118 4.7073263 -2.4010334 0.066303044
-Loop time of 2.693 on 4 procs for 100000 steps with 34 atoms
-
-Performance: 6416.646 ns/day, 0.004 hours/ns, 37133.367 timesteps/s
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.065478 | 0.2501 | 0.63682 | 45.6 | 9.29
-Bond | 0.066944 | 0.44772 | 0.88814 | 53.7 | 16.63
-Neigh | 0.0076509 | 0.0077319 | 0.0078275 | 0.1 | 0.29
-Comm | 0.57917 | 1.4166 | 1.9823 | 46.9 | 52.60
-Output | 0.0033755 | 0.0035856 | 0.0037644 | 0.2 | 0.13
-Modify | 0.03866 | 0.1366 | 0.23978 | 24.6 | 5.07
-Other | | 0.4306 | | | 15.99
-
-Nlocal: 8.5 ave 15 max 2 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost: 25.5 ave 32 max 19 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs: 98.75 ave 257 max 18 min
-Histogram: 1 1 1 0 0 0 0 0 0 1
-
-Total # of neighbors = 395
-Ave neighs/atom = 11.6176
-Ave special neighs/atom = 9.52941
-Neighbor list builds = 294
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/src/MOLECULE/dihedral_charmmfsh.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
similarity index 95%
rename from src/MOLECULE/dihedral_charmmfsh.cpp
rename to src/MOLECULE/dihedral_charmmfsw.cpp
index 93c1853fe53124bd6d9583be6317645631c1a147..613170bbfab6c7eff157a9c97951c371b5a0bf8e 100644
--- a/src/MOLECULE/dihedral_charmmfsh.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -21,7 +21,7 @@
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
-#include "dihedral_charmmfsh.h"
+#include "dihedral_charmmfsw.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
@@ -40,7 +40,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
-DihedralCharmmfsh::DihedralCharmmfsh(LAMMPS *lmp) : Dihedral(lmp)
+DihedralCharmmfsw::DihedralCharmmfsw(LAMMPS *lmp) : Dihedral(lmp)
{
weightflag = 0;
writedata = 1;
@@ -48,7 +48,7 @@ DihedralCharmmfsh::DihedralCharmmfsh(LAMMPS *lmp) : Dihedral(lmp)
/* ---------------------------------------------------------------------- */
-DihedralCharmmfsh::~DihedralCharmmfsh()
+DihedralCharmmfsw::~DihedralCharmmfsw()
{
if (allocated && !copymode) {
memory->destroy(setflag);
@@ -63,7 +63,7 @@ DihedralCharmmfsh::~DihedralCharmmfsh()
/* ---------------------------------------------------------------------- */
-void DihedralCharmmfsh::compute(int eflag, int vflag)
+void DihedralCharmmfsw::compute(int eflag, int vflag)
{
int i1,i2,i3,i4,i,m,n,type;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
@@ -322,7 +322,7 @@ void DihedralCharmmfsh::compute(int eflag, int vflag)
/* ---------------------------------------------------------------------- */
-void DihedralCharmmfsh::allocate()
+void DihedralCharmmfsw::allocate()
{
allocated = 1;
int n = atom->ndihedraltypes;
@@ -342,7 +342,7 @@ void DihedralCharmmfsh::allocate()
set coeffs for one type
------------------------------------------------------------------------- */
-void DihedralCharmmfsh::coeff(int narg, char **arg)
+void DihedralCharmmfsw::coeff(int narg, char **arg)
{
if (narg != 5) error->all(FLERR,"Incorrect args for dihedral coefficients");
if (!allocated) allocate();
@@ -384,7 +384,7 @@ void DihedralCharmmfsh::coeff(int narg, char **arg)
error check and initialize all values needed for force computation
------------------------------------------------------------------------- */
-void DihedralCharmmfsh::init_style()
+void DihedralCharmmfsw::init_style()
{
// insure use of CHARMM pair_style if any weight factors are non-zero
// set local ptrs to LJ 14 arrays setup by Pair
@@ -392,14 +392,14 @@ void DihedralCharmmfsh::init_style()
if (weightflag) {
int itmp;
if (force->pair == NULL)
- error->all(FLERR,"Dihedral charmmfsh is incompatible with Pair style");
+ error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style");
lj14_1 = (double **) force->pair->extract("lj14_1",itmp);
lj14_2 = (double **) force->pair->extract("lj14_2",itmp);
lj14_3 = (double **) force->pair->extract("lj14_3",itmp);
lj14_4 = (double **) force->pair->extract("lj14_4",itmp);
int *ptr = (int *) force->pair->extract("implicit",itmp);
if (!lj14_1 || !lj14_2 || !lj14_3 || !lj14_4 || !ptr)
- error->all(FLERR,"Dihedral charmmfsh is incompatible with Pair style");
+ error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style");
implicit = *ptr;
}
@@ -414,7 +414,7 @@ void DihedralCharmmfsh::init_style()
if (p_cutcoul == NULL || p_cutljinner == NULL ||
p_cutlj == NULL || p_dihedflag == NULL)
- error->all(FLERR,"Dihedral charmmfsh is incompatible with Pair style");
+ error->all(FLERR,"Dihedral charmmfsw is incompatible with Pair style");
dihedflag = *p_dihedflag;
cut_coul14 = *p_cutcoul;
@@ -433,7 +433,7 @@ void DihedralCharmmfsh::init_style()
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
-void DihedralCharmmfsh::write_restart(FILE *fp)
+void DihedralCharmmfsw::write_restart(FILE *fp)
{
fwrite(&k[1],sizeof(double),atom->ndihedraltypes,fp);
fwrite(&multiplicity[1],sizeof(int),atom->ndihedraltypes,fp);
@@ -446,7 +446,7 @@ void DihedralCharmmfsh::write_restart(FILE *fp)
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
-void DihedralCharmmfsh::read_restart(FILE *fp)
+void DihedralCharmmfsw::read_restart(FILE *fp)
{
allocate();
@@ -474,7 +474,7 @@ void DihedralCharmmfsh::read_restart(FILE *fp)
proc 0 writes to data file
------------------------------------------------------------------------- */
-void DihedralCharmmfsh::write_data(FILE *fp)
+void DihedralCharmmfsw::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %d %d %g\n",i,k[i],multiplicity[i],shift[i],weight[i]);
diff --git a/src/MOLECULE/dihedral_charmmfsh.h b/src/MOLECULE/dihedral_charmmfsw.h
similarity index 84%
rename from src/MOLECULE/dihedral_charmmfsh.h
rename to src/MOLECULE/dihedral_charmmfsw.h
index 44ea9b265860de23625ad4daf0d2aabd074ffc78..ab0ccf675dad3f9667f24cc26ba9815eb307b14e 100644
--- a/src/MOLECULE/dihedral_charmmfsh.h
+++ b/src/MOLECULE/dihedral_charmmfsw.h
@@ -13,22 +13,22 @@
#ifdef DIHEDRAL_CLASS
-DihedralStyle(charmmfsh,DihedralCharmmfsh)
+DihedralStyle(charmmfsw,DihedralCharmmfsw)
#else
-#ifndef LMP_DIHEDRAL_CHARMMFSH_H
-#define LMP_DIHEDRAL_CHARMMFSH_H
+#ifndef LMP_DIHEDRAL_CHARMMFSW_H
+#define LMP_DIHEDRAL_CHARMMFSW_H
#include <stdio.h>
#include "dihedral.h"
namespace LAMMPS_NS {
-class DihedralCharmmfsh : public Dihedral {
+class DihedralCharmmfsw : public Dihedral {
public:
- DihedralCharmmfsh(class LAMMPS *);
- virtual ~DihedralCharmmfsh();
+ DihedralCharmmfsw(class LAMMPS *);
+ virtual ~DihedralCharmmfsw();
virtual void compute(int, int);
virtual void coeff(int, char **);
virtual void init_style();
@@ -73,9 +73,9 @@ E: Incorrect weight arg for dihedral coefficients
Self-explanatory. Check the input script or data file.
-E: Dihedral charmmfsh is incompatible with Pair style
+E: Dihedral charmmfsw is incompatible with Pair style
-Dihedral style charmmfsh must be used with a pair style charmm
+Dihedral style charmmfsw must be used with a pair style charmm
in order for the 1-4 epsilon/sigma parameters to be defined.
*/
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 07559c77198ec79148e07250cae2bd1410351db5..bc7aa843ef0945541afd258a6a3cd77dc25e88de 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -186,10 +186,10 @@ nadapt(0), id_fix_diam(NULL), id_fix_chg(NULL), adapt(NULL)
memory->create(adapt[m].array_orig,n+1,n+1,"adapt:array_orig");
// allocate bond style arrays:
+
n = atom->nbondtypes;
for (int m = 0; m < nadapt; ++m)
if (adapt[m].which == BOND)
- // For now just use same storage and fake it to be one-dimensional:
memory->create(adapt[m].vector_orig,n+1,"adapt:vector_orig");
}
@@ -389,7 +389,6 @@ void FixAdapt::init()
} else if (ad->which == BOND){
ad->bond = NULL;
anybond = 1;
- // Use same routines from pair to strip any suffices:
int n = strlen(ad->bstyle) + 1;
char *bstyle = new char[n];
@@ -404,7 +403,6 @@ void FixAdapt::init()
ad->bond = force->bond_match(bsuffix);
delete [] bsuffix;
}
- // If not set grab regular one instead:
if (ad->bond == NULL) ad->bond = force->bond_match(bstyle);
if (ad->bond == NULL )
error->all(FLERR,"Fix adapt bond style does not exist");
@@ -414,7 +412,7 @@ void FixAdapt::init()
if (ptr == NULL)
error->all(FLERR,"Fix adapt bond style param not supported");
- // For bond styles you should use a vector
+ // for bond styles, use a vector
if (ad->bdim == 1) ad->vector = (double *) ptr;
@@ -449,10 +447,10 @@ void FixAdapt::init()
for (i = ad->ilo; i <= ad->ihi; i++)
for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
ad->array_orig[i][j] = ad->array[i][j];
- }else if (ad->which == PAIR && ad->pdim == 0){
+ } else if (ad->which == PAIR && ad->pdim == 0){
ad->scalar_orig = *ad->scalar;
- }else if (ad->which == BOND && ad->bdim == 1){
+ } else if (ad->which == BOND && ad->bdim == 1){
for (i = ad->ilo; i <= ad->ihi; ++i )
ad->vector_orig[i] = ad->vector[i];
}
@@ -612,8 +610,10 @@ void FixAdapt::change_settings()
modify->addstep_compute(update->ntimestep + nevery);
// re-initialize pair styles if any PAIR settings were changed
+ // ditto for bond styles if any BOND setitings were changes
// this resets other coeffs that may depend on changed values,
- // and also offset and tail corrections
+ // and also offset and tail corrections
+
if (anypair) {
for (int m = 0; m < nadapt; m++) {
Adapt *ad = &adapt[m];
diff --git a/src/version.h b/src/version.h
index 0d5dc11b4af78b16bf3b357e8e27da0756812070..e6ffb22dc0c08bd54aca97a7320d97a920125839 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "31 Mar 2017"
+#define LAMMPS_VERSION "11 Apr 2017"