forked from lijiext/lammps
added molecule option to compute group/group command
This commit is contained in:
Steve Plimpton
parent
02b0e6cc55
commit
0068ef5616
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@ -1,7 +1,7 @@
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<!-- HTML_ONLY -->
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<HEAD>
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<TITLE>LAMMPS Users Manual</TITLE>
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<META NAME="docnumber" CONTENT="26 Jan 2017 version">
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<META NAME="docnumber" CONTENT="10 Feb 2016 version">
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<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
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<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
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</HEAD>
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@ -21,7 +21,7 @@
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<H1></H1>
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LAMMPS Documentation :c,h3
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26 Jan 2017 version :c,h4
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10 Feb 2016 version :c,h4
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Version info: :h4
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@ -969,7 +969,7 @@ KOKKOS, o = USER-OMP, t = OPT.
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"lubricateU/poly"_pair_lubricateU.html,
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"meam"_pair_meam.html,
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"mie/cut (o)"_pair_mie.html,
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"morse (got)"_pair_morse.html,
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"morse (gkot)"_pair_morse.html,
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"nb3b/harmonic (o)"_pair_nb3b_harmonic.html,
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"nm/cut (o)"_pair_nm.html,
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"nm/cut/coul/cut (o)"_pair_nm.html,
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@ -20,6 +20,7 @@ keyword = {pair} or {kspace} or {boundary} :l
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{pair} value = {yes} or {no}
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{kspace} value = {yes} or {no}
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{boundary} value = {yes} or {no} :pre
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{molecule} value = {off} or {inter} or {intra} :pre
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:ule
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[Examples:]
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@ -46,6 +47,13 @@ NOTE: The energies computed by the {pair} keyword do not include tail
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corrections, even if they are enabled via the
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"pair_modify"_pair_modify.html command.
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If the {molecule} keyword is set to {inter} or {intra} than an
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additional check is made based on the molecule IDs of the two atoms in
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each pair before including their pairwise interaction energy and
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force. For the {inter} setting, the two atoms must be in different
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molecules. For the {intra} setting, the two atoms must be in the same
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molecule.
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If the {kspace} keyword is set to {yes}, which is not the default, and
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if a "kspace_style"_kspace_style.html is defined, then the interaction
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energy will include a Kspace component which is the long-range
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@ -66,6 +74,10 @@ affect the force calculation and will be zero if one or both of the
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groups are charge neutral. This energy correction term is the same as
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that included in the regular Ewald and PPPM routines.
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NOTE: The {molecule} setting only affects the group/group
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contributions calculated by the {pair} keyword. It does not affect
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the group/group contributions calculated by the {kspace} keyword.
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This compute does not calculate any bond or angle or dihedral or
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improper interactions between atoms in the two groups.
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@ -78,6 +90,22 @@ work (FFTs, Ewald summation) as computing long-range forces for the
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entire system. Thus it can be costly to invoke this compute too
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frequently.
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NOTE: If you have a bonded system, then the settings of
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"special_bonds"_special_bonds.html command can remove pairwise
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interactions between atoms in the same bond, angle, or dihedral. This
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is the default setting for the "special_bonds"_special_bonds.html
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command, and means those pairwise interactions do not appear in the
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neighbor list. Because this compute uses a neighbor list, it also
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means those pairs will not be included in the group/group interaction.
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This does not apply when using long-range coulomb interactions
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({coul/long}, {coul/msm}, {coul/wolf} or similar. One way to get
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around this would be to set special_bond scaling factors to very tiny
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numbers that are not exactly zero (e.g. 1.0e-50). Another workaround
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is to write a dump file, and use the "rerun"_rerun.html command to
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compute the group/group interactions for snapshots in the dump file.
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The rerun script can use a "special_bonds"_special_bonds.html command
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that includes all pairs in the neighbor list.
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If you desire a breakdown of the interactions into a pairwise and
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Kspace component, simply invoke the compute twice with the appropriate
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yes/no settings for the {pair} and {kspace} keywords. This is no more
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@ -119,7 +147,8 @@ The {ewald} and {pppm} styles do.
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[Default:]
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The option defaults are pair = yes, kspace = no, and boundary = yes.
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The option defaults are pair = yes, kspace = no, boundary = yes,
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molecule = off.
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:line
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@ -54,7 +54,8 @@ reset_timestep 0
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variable pxy equal pxy
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variable pxx equal pxx-press
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fix avstress all ave/time $s $p $d v_pxy v_pxx ave one file einstein.dat
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fix avstress all ave/time $s $p $d v_pxy v_pxx ave one &
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file profile.einstein.2d
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# Diagonal components of SS are larger by factor 2-2/d,
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# which is 4/3 for d=3, but 1 for d=2.
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@ -0,0 +1,189 @@
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LAMMPS (26 Jan 2017)
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# Testsystem for core-shell model compared to Mitchel and Finchham
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# Hendrik Heenen, June 2014
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# ------------------------ INITIALIZATION ----------------------------
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units metal
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dimension 3
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boundary p p p
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atom_style full
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# ----------------------- ATOM DEFINITION ----------------------------
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fix csinfo all property/atom i_CSID
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read_data data.coreshell fix csinfo NULL CS-Info
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orthogonal box = (0 0 0) to (24.096 24.096 24.096)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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432 atoms
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scanning bonds ...
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1 = max bonds/atom
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reading bonds ...
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216 bonds
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1 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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group cores type 1 2
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216 atoms in group cores
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group shells type 3 4
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216 atoms in group shells
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neighbor 2.0 bin
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comm_modify vel yes
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# ------------------------ FORCE FIELDS ------------------------------
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pair_style born/coul/dsf/cs 0.1 20.0 20.0 # A, rho, sigma=0, C, D
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pair_coeff * * 0.0 1.000 0.00 0.00 0.00
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pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
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pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
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pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
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bond_style harmonic
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bond_coeff 1 63.014 0.0
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bond_coeff 2 25.724 0.0
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# ------------------------ Equilibration Run -------------------------------
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reset_timestep 0
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thermo 50
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thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
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compute CSequ all temp/cs cores shells
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# output via chunk method
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#compute prop all property/atom i_CSID
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#compute cs_chunk all chunk/atom c_prop
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#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
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#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
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thermo_modify temp CSequ
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# velocity bias option
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velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 22
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ghost atom cutoff = 22
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binsize = 11, bins = 3 3 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair born/coul/dsf/cs, half, perpetual
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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velocity all scale 1427 temp CSequ
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fix thermoberendsen all temp/berendsen 1427 1427 0.4
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fix nve all nve
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fix_modify thermoberendsen temp CSequ
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# 2 fmsec timestep
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timestep 0.002
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run 500
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Memory usage per processor = 6.8559 Mbytes
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Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
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0 -635.80596 -675.46362 39.657659 1427 -21302.622 -675.46362 1.6320365 -677.09565 0 0 1.5814015e-14 3.2317898e-15 13990.5
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50 -634.07021 -666.11867 32.048452 1153.1982 -4560.945 -668.28236 37.756542 -706.0389 0 2.163691 13.802484 3.022372 13990.5
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100 -631.97128 -662.02544 30.054164 1081.4378 -3497.564 -664.61825 39.275003 -703.89325 0 2.5928078 13.956833 2.5417699 13990.5
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150 -630.14953 -663.04215 32.892622 1183.5739 -88.43828 -665.63444 46.239965 -711.87441 0 2.5922927 14.667898 2.4964255 13990.5
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200 -628.52878 -663.9795 35.45072 1275.6219 -1755.9004 -666.73564 41.758052 -708.49369 0 2.7561421 14.230743 3.0924004 13990.5
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250 -627.27102 -662.025 34.753978 1250.5511 -1234.0918 -665.13519 43.170874 -708.30606 0 3.1101887 14.221086 1.941354 13990.5
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300 -626.5495 -663.74287 37.193368 1338.3275 -2049.3444 -666.45574 40.476148 -706.93188 0 2.7128711 13.330425 1.7756755 13990.5
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350 -625.87313 -665.21855 39.345421 1415.7647 -1543.1723 -667.90872 41.577366 -709.48609 0 2.6901682 13.541311 1.854662 13990.5
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400 -625.09344 -661.26404 36.1706 1301.5253 -729.96729 -664.10334 43.468765 -707.57211 0 2.8392963 13.663555 1.9067551 13990.5
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450 -624.46214 -660.01362 35.551477 1279.2474 -1617.7158 -663.06571 41.644856 -704.71057 0 3.0520921 14.527005 1.7280213 13990.5
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500 -623.49246 -659.2527 35.76024 1286.7593 -935.99238 -662.32953 43.038808 -705.36834 0 3.0768302 14.099593 1.9831106 13990.5
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Loop time of 4.09864 on 4 procs for 500 steps with 432 atoms
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Performance: 21.080 ns/day, 1.139 hours/ns, 121.992 timesteps/s
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99.7% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.3804 | 3.568 | 3.8354 | 8.9 | 87.05
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Bond | 0.00074339 | 0.00079519 | 0.00087976 | 0.0 | 0.02
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Neigh | 0.045851 | 0.046084 | 0.046361 | 0.1 | 1.12
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Comm | 0.20413 | 0.47123 | 0.65875 | 24.3 | 11.50
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Output | 0.00044298 | 0.00046057 | 0.00051165 | 0.0 | 0.01
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Modify | 0.0064909 | 0.0067219 | 0.0069766 | 0.2 | 0.16
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Other | | 0.005345 | | | 0.13
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Nlocal: 108 ave 114 max 105 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Nghost: 6527 ave 6599 max 6472 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Neighs: 74388.2 ave 75855 max 73680 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 297553
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Ave neighs/atom = 688.78
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Ave special neighs/atom = 1
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Neighbor list builds = 20
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Dangerous builds = 0
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unfix thermoberendsen
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# ------------------------ Dynamic Run -------------------------------
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run 1000
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Memory usage per processor = 6.85787 Mbytes
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Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
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500 -623.49319 -659.2527 35.759511 1286.7331 -936.04802 -662.32953 43.038808 -705.36834 0 3.0768302 14.099593 1.9831106 13990.5
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550 -623.44059 -663.57938 40.138795 1444.3127 -935.73484 -666.2789 42.563337 -708.84224 0 2.6995167 13.918509 2.3189805 13990.5
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600 -623.4703 -660.01592 36.545618 1315.0196 1327.3492 -663.08845 47.985462 -711.07391 0 3.0725254 15.192713 2.4098428 13990.5
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650 -623.46796 -661.56776 38.099807 1370.9439 457.82439 -664.81976 45.495622 -710.31538 0 3.2519966 15.026057 1.8500226 13990.5
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700 -623.50158 -659.5131 36.011523 1295.8012 -460.03772 -663.1078 43.938203 -707.046 0 3.5946908 14.660979 2.4825518 13990.5
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750 -623.44787 -661.93353 38.485658 1384.8279 97.429626 -664.9551 45.083146 -710.03825 0 3.0215753 15.10043 2.3433897 13990.5
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800 -623.48215 -659.50655 36.024402 1296.2647 1097.3866 -662.61124 47.251998 -709.86324 0 3.1046914 14.556382 2.0543766 13990.5
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850 -623.45868 -661.13782 37.679134 1355.8068 -1802.1624 -664.41257 40.70845 -705.12102 0 3.2747525 14.691444 2.2054332 13990.5
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900 -623.43556 -663.59137 40.155815 1444.9251 534.99197 -666.71877 45.601619 -712.32039 0 3.127395 14.741411 2.5807895 13990.5
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950 -623.51318 -661.57916 38.06598 1369.7267 -678.12625 -664.37535 43.207862 -707.58322 0 2.7961988 14.430307 2.3936105 13990.5
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1000 -623.47287 -661.22274 37.749874 1358.3523 634.7979 -664.42973 46.373361 -710.80309 0 3.2069879 15.891192 2.4042765 13990.5
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1050 -623.48133 -661.52868 38.047347 1369.0562 -583.15228 -664.6098 43.618772 -708.22857 0 3.081116 14.806856 2.3447613 13990.5
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1100 -623.47867 -661.83761 38.358946 1380.2685 -868.9779 -664.8826 42.84846 -707.73106 0 3.044983 14.69567 2.399143 13990.5
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1150 -623.44713 -661.21299 37.765857 1358.9274 405.14554 -664.09567 45.578739 -709.6744 0 2.8826753 15.437367 3.1381305 13990.5
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1200 -623.46549 -660.91706 37.451568 1347.6183 699.78996 -664.0883 46.36297 -710.45127 0 3.1712473 15.109665 1.8891886 13990.5
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1250 -623.49296 -658.2218 34.728838 1249.6464 1061.0154 -661.29052 47.668699 -708.95922 0 3.0687228 14.901367 2.3964137 13990.5
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1300 -623.49837 -660.91022 37.411844 1346.1889 226.99512 -664.35989 45.352287 -709.71217 0 3.4496704 15.161542 2.2137993 13990.5
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1350 -623.46718 -658.80365 35.336469 1271.5108 1039.6469 -662.16908 47.565671 -709.73475 0 3.3654314 15.892516 2.7888426 13990.5
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1400 -623.47124 -661.45375 37.982513 1366.7233 -379.56023 -664.6321 43.788306 -708.42041 0 3.1783497 14.251126 1.7415409 13990.5
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1450 -623.46671 -660.17518 36.708464 1320.8792 -374.37056 -662.92706 44.083648 -707.01071 0 2.7518803 15.210167 1.9984277 13990.5
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1500 -623.50515 -659.06488 35.559725 1279.5442 260.37822 -662.39548 45.779764 -708.17524 0 3.3306005 14.682396 2.4201107 13990.5
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Loop time of 8.26746 on 4 procs for 1000 steps with 432 atoms
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Performance: 20.901 ns/day, 1.148 hours/ns, 120.956 timesteps/s
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99.7% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 6.706 | 7.1568 | 7.6597 | 12.7 | 86.57
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Bond | 0.0014617 | 0.0015531 | 0.0016506 | 0.2 | 0.02
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Neigh | 0.10511 | 0.10522 | 0.10532 | 0.0 | 1.27
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Comm | 0.48547 | 0.98841 | 1.4393 | 34.0 | 11.96
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Output | 0.0012085 | 0.0012462 | 0.0013196 | 0.1 | 0.02
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Modify | 0.0021446 | 0.0021989 | 0.0022545 | 0.1 | 0.03
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Other | | 0.01204 | | | 0.15
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Nlocal: 108 ave 114 max 94 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Nghost: 6512.25 ave 6586 max 6456 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Neighs: 74248.2 ave 77441 max 65858 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Total # of neighbors = 296993
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Ave neighs/atom = 687.484
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Ave special neighs/atom = 1
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Neighbor list builds = 46
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Dangerous builds = 0
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Total wall time: 0:00:12
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@ -0,0 +1,17 @@
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# DATE: 2016-12-21 CONTRIBUTOR: Sayyed Jalil Mahdizadh, saja.mahdizadeh@gmail.com CITATION: Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
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# Tersoff parameters for various elements and mixtures
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# multiple entries can be added to this file, LAMMPS reads the ones it needs
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# these entries are in LAMMPS "metal" units:
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# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
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# other quantities are unitless
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# This is the Ge reparameterization from the following paper:
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# Optimized Tersoff empirical potential for germanene
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# Mahdizadeh, Akhlamadi, J. Mol. Graph. Model. 72, 1-5 (2017)
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# format of a single entry (one or more lines):
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# element 1, element 2, element 3,
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# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A
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Ge Ge Ge 3.0 1.0 0.0 1.0643e5 15.2 -0.35 0.75627 5.017e-7 1.71 430.0 2.95 0.15 2.4451 1760.1
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@ -278,7 +278,7 @@ void FixWallGranRegion::update_contacts(int i, int nc)
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iold = 0;
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while (iold < ncontact[i]) {
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for (m = 0; m < nc; m++)
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if (region->contact[m].iwall = walls[i][iold]) break;
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if (region->contact[m].iwall == walls[i][iold]) break;
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if (m < nc) {
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ilast = ncontact[i]-1;
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for (j = 0; j < sheardim; j++)
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@ -799,3 +799,14 @@ double PairGranHookeHistory::memory_usage()
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double bytes = nmax * sizeof(double);
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||||
return bytes;
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
return ptr to FixShearHistory class
|
||||
called by Neighbor when setting up neighbor lists
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void *PairGranHookeHistory::extract(const char *str, int &dim)
|
||||
{
|
||||
if (strcmp(str,"history") == 0) return (void *) fix_history;
|
||||
return NULL;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -43,6 +43,7 @@ class PairGranHookeHistory : public Pair {
|
|||
int pack_forward_comm(int, int *, double *, int, int *);
|
||||
void unpack_forward_comm(int, int, double *);
|
||||
double memory_usage();
|
||||
void *extract(const char *, int &);
|
||||
|
||||
protected:
|
||||
double kn,kt,gamman,gammat,xmu;
|
||||
|
|
|
|||
|
|
@ -180,6 +180,7 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
|
|||
// force & energy
|
||||
// p = sum (i=1,n) a_i * c**(i-1)
|
||||
// pd = dp/dc
|
||||
|
||||
c_ = c;
|
||||
p = this->a[type][0];
|
||||
pd = this->a[type][1];
|
||||
|
|
@ -276,7 +277,8 @@ void DihedralNHarmonic::coeff(int narg, char **arg)
|
|||
if (narg < 4 ) error->all(FLERR,"Incorrect args for dihedral coefficients");
|
||||
|
||||
int n = force->inumeric(FLERR,arg[1]);
|
||||
if (narg != n + 2 ) error->all(FLERR,"Incorrect args for dihedral coefficients");
|
||||
if (narg != n + 2)
|
||||
error->all(FLERR,"Incorrect args for dihedral coefficients");
|
||||
|
||||
if (!allocated) allocate();
|
||||
|
||||
|
|
|
|||
|
|
@ -39,6 +39,8 @@ using namespace MathConst;
|
|||
|
||||
#define SMALL 0.00001
|
||||
|
||||
enum{OFF,INTER,INTRA};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) :
|
||||
|
|
@ -64,6 +66,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) :
|
|||
pairflag = 1;
|
||||
kspaceflag = 0;
|
||||
boundaryflag = 1;
|
||||
molflag = OFF;
|
||||
|
||||
int iarg = 4;
|
||||
while (iarg < narg) {
|
||||
|
|
@ -88,6 +91,16 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) :
|
|||
else if (strcmp(arg[iarg+1],"no") == 0) boundaryflag = 0;
|
||||
else error->all(FLERR,"Illegal compute group/group command");
|
||||
iarg += 2;
|
||||
} else if (strcmp(arg[iarg],"molecule") == 0) {
|
||||
if (iarg+2 > narg)
|
||||
error->all(FLERR,"Illegal compute group/group command");
|
||||
if (strcmp(arg[iarg+1],"off") == 0) molflag = OFF;
|
||||
else if (strcmp(arg[iarg+1],"inter") == 0) molflag = INTER;
|
||||
else if (strcmp(arg[iarg+1],"intra") == 0) molflag = INTRA;
|
||||
else error->all(FLERR,"Illegal compute group/group command");
|
||||
if (molflag != OFF && atom->molecule_flag == 0)
|
||||
error->all(FLERR,"Compute group/group molecule requires molecule IDs");
|
||||
iarg += 2;
|
||||
} else error->all(FLERR,"Illegal compute group/group command");
|
||||
}
|
||||
|
||||
|
|
@ -203,6 +216,7 @@ void ComputeGroupGroup::pair_contribution()
|
|||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
double **x = atom->x;
|
||||
int *molecule = atom->molecule;
|
||||
int *type = atom->type;
|
||||
int *mask = atom->mask;
|
||||
int nlocal = atom->nlocal;
|
||||
|
|
@ -243,13 +257,27 @@ void ComputeGroupGroup::pair_contribution()
|
|||
factor_coul = special_coul[sbmask(j)];
|
||||
j &= NEIGHMASK;
|
||||
|
||||
if (!(mask[j] & groupbit || mask[j] & jgroupbit)) continue; // skip if atom J is not in either group
|
||||
// skip if atom J is not in either group
|
||||
|
||||
if (!(mask[j] & groupbit || mask[j] & jgroupbit)) continue;
|
||||
|
||||
// skip if atoms I,J are only in the same group
|
||||
|
||||
int ij_flag = 0;
|
||||
int ji_flag = 0;
|
||||
if (mask[i] & groupbit && mask[j] & jgroupbit) ij_flag = 1;
|
||||
if (mask[j] & groupbit && mask[i] & jgroupbit) ji_flag = 1;
|
||||
if (!ij_flag && !ji_flag) continue; // skip if atoms I,J are only in the same group
|
||||
if (!ij_flag && !ji_flag) continue;
|
||||
|
||||
// skip if molecule IDs of atoms I,J do not satisfy molflag setting
|
||||
|
||||
if (molflag != OFF) {
|
||||
if (molflag == INTER) {
|
||||
if (molecule[i] == molecule[j]) continue;
|
||||
} else {
|
||||
if (molecule[i] != molecule[j]) continue;
|
||||
}
|
||||
}
|
||||
|
||||
delx = xtmp - x[j][0];
|
||||
dely = ytmp - x[j][1];
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ class ComputeGroupGroup : public Compute {
|
|||
int jgroup,jgroupbit,othergroupbit;
|
||||
double **cutsq;
|
||||
double e_self,e_correction;
|
||||
int pairflag,kspaceflag,boundaryflag;
|
||||
int pairflag,kspaceflag,boundaryflag,molflag;
|
||||
class Pair *pair;
|
||||
class NeighList *list;
|
||||
class KSpace *kspace;
|
||||
|
|
|
|||
|
|
@ -31,9 +31,10 @@ int Fix::instance_total = 0;
|
|||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Fix::Fix(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp),
|
||||
id(NULL), style(NULL), extlist(NULL), vector_atom(NULL), array_atom(NULL),
|
||||
vector_local(NULL), array_local(NULL), eatom(NULL), vatom(NULL)
|
||||
Fix::Fix(LAMMPS *lmp, int narg, char **arg) :
|
||||
Pointers(lmp),
|
||||
id(NULL), style(NULL), extlist(NULL), vector_atom(NULL), array_atom(NULL),
|
||||
vector_local(NULL), array_local(NULL), eatom(NULL), vatom(NULL)
|
||||
{
|
||||
instance_me = instance_total++;
|
||||
|
||||
|
|
|
|||
|
|
@ -187,7 +187,8 @@ void PairBuck::settings(int narg, char **arg)
|
|||
|
||||
void PairBuck::coeff(int narg, char **arg)
|
||||
{
|
||||
if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
if (narg < 5 || narg > 6)
|
||||
error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
#define LAMMPS_VERSION "26 Jan 2017"
|
||||
#define LAMMPS_VERSION "10 Feb 2016"
|
||||
|
|
|
|||
Loading…
Reference in New Issue