diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index b91a749364..40b81a2fd1 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -87,6 +87,8 @@ OPT. * :doc:`coul/wolf/cs ` * :doc:`dpd (gio) ` * :doc:`dpd/fdt ` + * :doc:`dpd/ext ` + * :doc:`dpd/ext/tstat ` * :doc:`dpd/fdt/energy (k) ` * :doc:`dpd/tstat (go) ` * :doc:`dsmc ` diff --git a/doc/src/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst new file mode 100644 index 0000000000..cfc72fe84c --- /dev/null +++ b/doc/src/pair_dpd_ext.rst @@ -0,0 +1,138 @@ +.. index:: pair_style dpd/ext +.. index:: pair_style dpd/ext/tstat + +pair_style dpd/ext command +========================== + +pair_style dpd/ext/tstat command +================================ + +Syntax +"""""" + + +.. code-block:: LAMMPS + + pair_style dpd/ext T cutoff seed + pair_style dpd/ext/tstat Tstart Tstop cutoff seed + +* T = temperature (temperature units) +* Tstart,Tstop = desired temperature at start/end of run (temperature units) +* cutoff = global cutoff for DPD interactions (distance units) +* seed = random # seed (positive integer) + +Examples +"""""""" + + +.. code-block:: LAMMPS + + pair_style dpd/ext 1.0 2.5 34387 + pair_coeff 1 1 25.0 4.5 4.5 0.5 0.5 1.2 + pair_coeff 1 2 40.0 4.5 4.5 0.5 0.5 1.2 + + pair_style dpd/ext/tstat 1.0 1.0 2.5 34387 + pair_coeff 1 1 4.5 4.5 0.5 0.5 1.2 + pair_coeff 1 2 4.5 4.5 0.5 0.5 1.2 + +Description +""""""""""" + +The style *dpd/ext* computes an extended force field for dissipative particle dynamics (DPD) following the exposition in :ref:`(Groot) `, :ref:`(Junghans) `. + +Style *dpd/ext/tstat* invokes an extended DPD thermostat on pairwise interactions, equivalent to the non-conservative portion of the extended DPD force field. To use *dpd/ext/tstat* as a thermostat for another pair style, use the :doc:`pair_style hybrid/overlay ` command to compute both the desired pair interaction and the thermostat for each pair of particles. + +For the style *dpd/ext*\ , the force on atom I due to atom J is given as a sum +of 3 terms + +.. math:: + + \mathbf{f} = & f^C + f^D + f^R \qquad \qquad r < r_c \\ + f^C = & A_{ij} w(r) \hat{\mathbf{r}}_{ij} \\ + f^D = & - \gamma_{\parallel} w_{\parallel}^2(r) (\hat{\mathbf{r}}_{ij} \cdot \mathbf{v}_{ij}) \hat{\mathbf{r}}_{ij} - \gamma_{\perp} w_{\perp}^2 (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^{\rm T} ) \mathbf{v}_{ij} \\ + f^R = & \sigma_{\parallel} w_{\parallel}(r) \frac{\alpha}{\sqrt{\Delta t}} \hat{\mathbf{r}}_{ij} + \sigma_{\perp} w_{\perp} (r) ( \mathbf{I} - \hat{\mathbf{r}}_{ij} \hat{\mathbf{r}}_{ij}^{\rm T} ) \frac{\mathbf{\xi}_{ij}}{\sqrt{\Delta t}}\\ + w(r) = & 1 - r/r_c \\ + +where :math:`\mathbf{f}^C` is a conservative force, :math:`\mathbf{f}^D` is a dissipative force, and :math:`\mathbf{f}^R` is a random force. :math:`A_{ij}` is the maximum repulsion between the two atoms, :math:`\hat{\mathbf{r}}_{ij}` is a unit vector in the direction :math:`\mathbf{r}_i - \mathbf{r}_j`, :math:`\mathbf{v}_{ij} = \mathbf{v}_i - \mathbf{v}_j` is the vector difference in velocities of the two atoms, :math:`\alpha` and :math:`\mathbf{\xi}_{ij}` are Gaussian random numbers with zero mean and unit variance, :math:`\Delta t` is the timestep, :math:`w (r) = 1 - r / r_c` is a weight function for the conservative interactions that varies between 0 and 1, :math:`r_c` is the corresponding cutoff, :math:`w_{\alpha} ( r ) = ( 1 - r / \bar{r}_c )^{s_{\alpha}}`, :math:`\alpha \equiv ( \parallel, \perp )`, are weight functions with coefficients :math:`s_\alpha` that vary between 0 and 1, :math:`\bar{r}_c` is the corresponding cutoff, :math:`\mathbf{I}` is the unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k T \gamma_{\alpha}}`, where :math:`k` is the Boltzmann constant and :math:`T` is the temperature in the pair\_style command. + +For the style *dpd/ext/tstat*\ , the force on atom I due to atom J is the same as the above equation, except that the conservative :math:`\mathbf{f}^C` term is dropped. Also, during the run, T is set each timestep to a ramped value from Tstart to Tstop. + +For the style *dpd/ext*\ , the pairwise energy associated with style *dpd/ext* is only due to the conservative force term :math:`\mathbf{f}^C`, and is shifted to be zero at the cutoff distance :math:`r_c`. The pairwise virial is calculated using all three terms. There is no pairwise energy for style *dpd/ext/tstat*, but the last two terms of the formula contribute the virial. + +For the style *dpd/ext/tstat*, the force on atom I due to atom J is the same as the above equation, except that the conservative :math:`\mathbf{f}^C` term is dropped. Also, during the run, T is set each timestep to a ramped value from Tstart to Tstop. + +For the style *dpd/ext*\ , the pairwise energy associated with style *dpd/ext* is only due to the conservative force term :math:`\mathbf{f}^C`, and is shifted to be zero at the cutoff distance :math:`r_c`. The pairwise virial is calculated using all three terms. There is no pairwise energy for style *dpd/ext/tstat*, but the last two terms of the formula contribute the virial. + +For the style *dpd/ext*, the following coefficients must be defined for each pair of atoms types via the :doc:`pair_coeff ` command as in the examples above: + +* A (force units) +* :math:`\gamma_{\perp}` (force/velocity units) +* :math:`\gamma_{\parallel}` (force/velocity units) +* :math:`s_{\perp}` (unitless) +* :math:`s_{\parallel}` (unitless) +* :math:`r_c` (distance units) + +The last coefficient is optional. If not specified, the global DPD cutoff is used. Note that :math:`\sigma`'s are set equal to :math:`\sqrt{2 k T \gamma}`, where :math:`T` is the temperature set by the :doc:`pair_style ` command so it does not need to be specified. + + +For the style *dpd/ext/tstat*, the coefficients defined for each pair of atoms types via the :doc:`pair_coeff ` command is the same, except that A is not included. + +.. note:: + + If you are modeling DPD polymer chains, you may want to use the :doc:`pair_style srp ` command in conjunction with these pair styles. It is a soft segmental repulsive potential (SRP) that can prevent DPD polymer chains from crossing each other. + +.. note:: + + The virial calculation for pressure when using this pair style includes all the components of force listed above, including the random force. + +---------- + + +**Mixing, shift, table, tail correction, restart, rRESPA info**\ : + +The style *dpd/ext* does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. + +The pair styles do not support the :doc:`pair_modify ` shift option for the energy of the pair interaction. Note that as discussed above, the energy due to the conservative :math:`\mathbf{f}^C` term is already shifted to be zero at the cutoff distance :math:`r_c`. + +The :doc:`pair_modify ` table option is not relevant for the style *dpd/ext*. + +The style *dpd/ext* does not support the :doc:`pair_modify ` tail option for adding long-range tail corrections to energy and pressure. + +The pair styles can only be used via the pair keyword of the :doc:`run_style respa ` command. They do not support the *inner*\ , *middle*\ , and *outer*\ keywords. + +The style *dpd/ext/tstat* can ramp its target temperature over multiple runs, using the start and stop keywords of the :doc:`run ` command. See the :doc:`run ` command for details of how to do this. + +---------- + + +Restrictions +"""""""""""" + +The default frequency for rebuilding neighbor lists is every 10 steps (see the :doc:`neigh_modify ` command). This may be too infrequent for style *dpd/ext* simulations since particles move rapidly and can overlap by large amounts. If this setting yields a non-zero number of \say{dangerous} reneighborings (printed at the end of a simulation), you should experiment with forcing reneighboring more often and see if system energies/trajectories change. + +The pair styles require to use the :doc:`comm_modify vel yes ` command so that velocities are stored by ghost atoms. + +The pair styles will not restart exactly when using the :doc:`read_restart ` command, though they should provide statistically similar results. This is because the forces they compute depend on atom velocities. See the :doc:`read_restart ` command for more details. + +Related commands +"""""""""""""""" + +:doc:`pair_style dpd `, :doc:`pair_coeff `, :doc:`fix nvt `, :doc:`fix langevin `, :doc:`pair_style srp ` + +**Default:** none + + +---------- + + +.. _Groot: + + + +**(Groot)** Groot and Warren, J Chem Phys, 107, 4423-35 (1997). + +.. _Junghans: + + + +**(Junghans)** Junghans, Praprotnik and Kremer, Soft Matter 4, 156, 1119-1128 (2008). diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 4990674973..ce74b0d873 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -150,6 +150,8 @@ accelerated styles exist. * :doc:`coul/wolf ` - Coulomb via Wolf potential * :doc:`coul/wolf/cs ` - Coulomb via Wolf potential with core/shell adjustments * :doc:`dpd ` - dissipative particle dynamics (DPD) +* :doc:`dpd/ext ` - generalized force field for DPD +* :doc:`dpd/ext/tstat ` - pair-wise DPD thermostatting with generalized force field * :doc:`dpd/fdt ` - DPD for constant temperature and pressure * :doc:`dpd/fdt/energy ` - DPD for constant energy and enthalpy * :doc:`dpd/tstat ` - pair-wise DPD thermostatting diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index cefed6949d..e12767fb60 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2542,6 +2542,7 @@ ppn pppm prd Prakash +Praprotnik pre Pre prec diff --git a/examples/USER/misc/dpd_ext/README b/examples/USER/misc/dpd_ext/README new file mode 100644 index 0000000000..43d66c4bd3 --- /dev/null +++ b/examples/USER/misc/dpd_ext/README @@ -0,0 +1,10 @@ +Examples for Extended Dissipative Particle Dynamics (DPD) +--------------------------------------------------------- +This directory contains examples for extended DPD simulations + +1) 'dpdext' - test case (DPD fluid) for 'dpdext' pair style (in.dpdext) and an initial + configuration (dpdext.data) + +2) 'dpdext_tstat' - test case (coarse-grained SPC/E water) for 'dpdext/tstat' pair style + (in.cg_spce), an initial configuration (dpdext.data) and tabulated potential + (cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water. diff --git a/examples/USER/misc/dpd_ext/dpdext/dpdext.data b/examples/USER/misc/dpd_ext/dpdext/dpdext.data new file mode 100644 index 0000000000..dddbf6ad6c --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext/dpdext.data @@ -0,0 +1,2196 @@ + DPD Fluid + + 2180 atoms + + 1 atom types + + 0.0000000E+00 40.310000000000 xlo xhi + 0.0000000E+00 40.310000000000 ylo yhi + 0.0000000E+00 40.310000000000 zlo zhi + + Masses + +1 18.01540 + + Atoms + +1 1 2.815000E+01 5.430000E+00 2.370000E+00 +2 1 1.890000E+00 2.957000E+01 1.761000E+01 +3 1 8.920000E+00 3.556000E+01 8.240000E+00 +4 1 2.307000E+01 9.600000E+00 4.710000E+00 +5 1 1.688000E+01 8.940000E+00 3.880000E+00 +6 1 2.571000E+01 1.277000E+01 1.056000E+01 +7 1 2.788000E+01 3.328000E+01 1.300000E-01 +8 1 3.287000E+01 2.050000E+00 1.368000E+01 +9 1 4.900000E+00 2.183000E+01 1.751000E+01 +10 1 9.670000E+00 3.108000E+01 1.843000E+01 +11 1 1.233000E+01 3.490000E+00 1.091000E+01 +12 1 6.630000E+00 1.581000E+01 3.455000E+01 +13 1 3.951000E+01 2.047000E+01 2.288000E+01 +14 1 3.977000E+01 3.173000E+01 9.060000E+00 +15 1 5.370000E+00 8.940000E+00 3.646000E+01 +16 1 2.129000E+01 3.853000E+01 3.468000E+01 +17 1 1.987000E+01 2.677000E+01 3.762000E+01 +18 1 2.658000E+01 3.167000E+01 2.280000E+00 +19 1 1.231000E+01 3.336000E+01 1.098000E+01 +20 1 7.310000E+00 1.410000E+01 1.654000E+01 +21 1 3.388000E+01 2.584000E+01 1.677000E+01 +22 1 1.115000E+01 3.070000E+00 3.992000E+01 +23 1 3.171000E+01 3.195000E+01 2.267000E+01 +24 1 5.960000E+00 3.507000E+01 1.230000E+01 +25 1 2.904000E+01 1.740000E+00 9.460000E+00 +26 1 1.539000E+01 2.686000E+01 2.030000E+00 +27 1 3.890000E+00 2.148000E+01 2.877000E+01 +28 1 4.550000E+00 2.800000E+01 2.431000E+01 +29 1 9.680000E+00 3.992000E+01 2.964000E+01 +30 1 2.560000E+00 3.939000E+01 2.987000E+01 +31 1 4.960000E+00 2.280000E+01 6.230000E+00 +32 1 2.795000E+01 3.511000E+01 9.810000E+00 +33 1 3.254000E+01 3.032000E+01 3.025000E+01 +34 1 2.292000E+01 3.033000E+01 1.730000E+01 +35 1 2.190000E+00 2.025000E+01 3.929000E+01 +36 1 9.460000E+00 3.815000E+01 6.950000E+00 +37 1 2.409000E+01 2.885000E+01 7.730000E+00 +38 1 3.711000E+01 3.888000E+01 3.314000E+01 +39 1 3.492000E+01 1.987000E+01 8.240000E+00 +40 1 1.350000E+00 3.799000E+01 3.885000E+01 +41 1 3.289000E+01 3.289000E+01 1.859000E+01 +42 1 3.337000E+01 1.603000E+01 3.141000E+01 +43 1 5.120000E+00 6.540000E+00 3.231000E+01 +44 1 5.080000E+00 3.640000E+00 2.178000E+01 +45 1 7.090000E+00 1.072000E+01 1.911000E+01 +46 1 2.804000E+01 1.444000E+01 2.027000E+01 +47 1 2.972000E+01 3.928000E+01 2.997000E+01 +48 1 2.170000E+01 3.263000E+01 3.100000E+01 +49 1 3.063000E+01 8.940000E+00 3.410000E+00 +50 1 2.400000E+00 1.484000E+01 2.534000E+01 +51 1 2.128000E+01 3.944000E+01 1.892000E+01 +52 1 3.616000E+01 3.993000E+01 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+2133 1 1.716000E+01 7.780000E+00 1.678000E+01 +2134 1 3.330000E+01 3.916000E+01 1.899000E+01 +2135 1 3.264000E+01 4.210000E+00 2.427000E+01 +2136 1 1.114000E+01 8.100000E+00 2.329000E+01 +2137 1 1.026000E+01 8.900000E-01 2.724000E+01 +2138 1 2.257000E+01 2.754000E+01 3.789000E+01 +2139 1 2.495000E+01 2.840000E+01 3.687000E+01 +2140 1 3.977000E+01 2.981000E+01 5.800000E+00 +2141 1 2.256000E+01 3.840000E+00 6.270000E+00 +2142 1 7.580000E+00 1.410000E+01 3.520000E+00 +2143 1 1.702000E+01 3.918000E+01 9.200000E+00 +2144 1 2.898000E+01 1.973000E+01 3.924000E+01 +2145 1 4.020000E+01 1.529000E+01 2.723000E+01 +2146 1 7.220000E+00 2.652000E+01 2.819000E+01 +2147 1 1.020000E+01 4.510000E+00 2.913000E+01 +2148 1 1.075000E+01 1.786000E+01 8.600000E+00 +2149 1 2.851000E+01 6.170000E+00 2.682000E+01 +2150 1 1.450000E+00 2.132000E+01 4.020000E+00 +2151 1 4.360000E+00 1.142000E+01 4.500000E-01 +2152 1 6.800000E+00 2.136000E+01 2.166000E+01 +2153 1 1.803000E+01 3.907000E+01 4.900000E+00 +2154 1 3.187000E+01 1.368000E+01 1.983000E+01 +2155 1 3.040000E+01 9.820000E+00 3.786000E+01 +2156 1 3.694000E+01 5.550000E+00 1.614000E+01 +2157 1 1.520000E+00 2.840000E+00 7.180000E+00 +2158 1 7.550000E+00 3.788000E+01 1.150000E+00 +2159 1 3.262000E+01 8.680000E+00 1.004000E+01 +2160 1 9.400000E+00 1.616000E+01 1.029000E+01 +2161 1 5.980000E+00 1.628000E+01 2.001000E+01 +2162 1 1.590000E+00 2.898000E+01 2.510000E+00 +2163 1 2.260000E+00 2.503000E+01 2.702000E+01 +2164 1 3.725000E+01 2.886000E+01 1.681000E+01 +2165 1 1.751000E+01 3.490000E+01 2.327000E+01 +2166 1 2.729000E+01 1.952000E+01 2.661000E+01 +2167 1 8.190000E+00 3.201000E+01 2.417000E+01 +2168 1 7.080000E+00 2.577000E+01 1.091000E+01 +2169 1 3.065000E+01 6.030000E+00 2.910000E+00 +2170 1 2.078000E+01 1.994000E+01 1.970000E+01 +2171 1 7.100000E-01 7.250000E+00 1.784000E+01 +2172 1 3.287000E+01 8.740000E+00 1.891000E+01 +2173 1 1.178000E+01 2.800000E+01 1.470000E+01 +2174 1 2.178000E+01 2.015000E+01 3.462000E+01 +2175 1 3.874000E+01 1.992000E+01 1.613000E+01 +2176 1 3.554000E+01 3.239000E+01 3.856000E+01 +2177 1 1.772000E+01 4.020000E+01 1.210000E+00 +2178 1 2.093000E+01 1.558000E+01 2.323000E+01 +2179 1 8.900000E+00 2.592000E+01 3.849000E+01 +2180 1 1.428000E+01 6.460000E+00 3.351000E+01 diff --git a/examples/USER/misc/dpd_ext/dpdext/in.dpdext b/examples/USER/misc/dpd_ext/dpdext/in.dpdext new file mode 100644 index 0000000000..726f3a7b39 --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext/in.dpdext @@ -0,0 +1,44 @@ +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +region simBox block 0 ${L} 0 ${L} 0 ${L} +create_box 2 simBox +#create_atoms 1 region simBox +create_atoms 1 random 100 132456 simBox +create_atoms 2 random 100 132456 simBox +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd/ext ${T} ${rc} 3854262 + +pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} +pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} +pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 + +thermo_style custom step time temp press +thermo 500 + +fix 1 all nve + +run 50000 + +write_data final.data pair ij \ No newline at end of file diff --git a/examples/USER/misc/dpd_ext/dpdext/log.10Mar21.dpdext.g++.1 b/examples/USER/misc/dpd_ext/dpdext/log.10Mar21.dpdext.g++.1 new file mode 100644 index 0000000000..862aea77af --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext/log.10Mar21.dpdext.g++.1 @@ -0,0 +1,201 @@ +LAMMPS (8 Apr 2021) +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 +region simBox block 0 ${L} 0 ${L} 0 ${L} +region simBox block 0 5 0 ${L} 0 ${L} +region simBox block 0 5 0 5 0 ${L} +region simBox block 0 5 0 5 0 5 +create_box 2 simBox +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5032121 5.5032121 5.5032121) + 1 by 1 by 1 MPI processor grid +#create_atoms 1 region simBox +create_atoms 1 random 100 132456 simBox +Created 100 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 100 132456 simBox +Created 100 atoms + create_atoms CPU = 0.000 seconds +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd/ext ${T} ${rc} 3854262 +pair_style dpd/ext 1 ${rc} 3854262 +pair_style dpd/ext 1 1 3854262 + +pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} +pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} +pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 1 68768932 + +thermo_style custom step time temp press +thermo 500 + +fix 1 all nve + +run 50000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/ext, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.087 | 3.087 | 3.087 Mbytes +Step Time Temp Press + 0 0 1 8.8992215 + 500 5 0.93699892 8.1219621 + 1000 10 0.99211009 7.4709658 + 1500 15 0.91190984 8.828742 + 2000 20 0.90749036 9.1258378 + 2500 25 0.97960404 7.085574 + 3000 30 1.0314836 6.8400202 + 3500 35 1.0137019 7.2346862 + 4000 40 0.98189616 6.7265624 + 4500 45 1.0127497 6.6718402 + 5000 50 0.90659787 7.4911309 + 5500 55 1.0257891 6.8163777 + 6000 60 1.0596209 7.8511522 + 6500 65 0.95679865 8.4091947 + 7000 70 1.012617 7.4162991 + 7500 75 1.0990412 7.160905 + 8000 80 0.91085269 7.6861008 + 8500 85 1.1000209 6.4818934 + 9000 90 0.99982282 8.1312206 + 9500 95 1.1330979 7.7167159 + 10000 100 0.98147521 8.4394218 + 10500 105 1.0254021 7.23574 + 11000 110 0.94064194 7.9766833 + 11500 115 1.012364 8.4285752 + 12000 120 0.94787277 7.0819132 + 12500 125 1.13729 7.9636837 + 13000 130 1.1200519 7.1570016 + 13500 135 0.96797085 8.9794827 + 14000 140 1.0271217 7.4193307 + 14500 145 1.0154843 7.3495938 + 15000 150 1.0408558 7.3047404 + 15500 155 1.0801685 6.8072764 + 16000 160 0.9921089 7.3200563 + 16500 165 0.92952943 7.281934 + 17000 170 0.87149276 7.6508951 + 17500 175 0.92808338 6.4774803 + 18000 180 1.008898 7.1954708 + 18500 185 0.95962238 8.0257166 + 19000 190 0.99501354 8.5364854 + 19500 195 0.97420657 8.3140832 + 20000 200 0.99926953 7.7840117 + 20500 205 1.0503096 7.9214552 + 21000 210 0.97782558 7.4084605 + 21500 215 0.90363877 7.2867997 + 22000 220 1.0045369 7.7341956 + 22500 225 1.0319487 8.4140146 + 23000 230 1.006863 7.6023442 + 23500 235 0.90302749 8.0230562 + 24000 240 1.0768463 7.7315652 + 24500 245 1.0529241 7.9835388 + 25000 250 0.96057288 6.9591339 + 25500 255 0.98941425 7.4287206 + 26000 260 0.99120107 7.0440907 + 26500 265 0.94017831 7.9499345 + 27000 270 0.93766339 8.118634 + 27500 275 0.98309918 7.9865412 + 28000 280 1.0191736 8.3330592 + 28500 285 0.99546328 8.3419405 + 29000 290 0.95703084 7.313665 + 29500 295 1.0122694 8.1900103 + 30000 300 1.0758207 8.2876755 + 30500 305 1.0981472 6.4742286 + 31000 310 1.0356215 6.4857599 + 31500 315 0.95584989 8.4446078 + 32000 320 1.0591455 8.3936647 + 32500 325 0.92674627 7.0391747 + 33000 330 0.93486399 7.6892746 + 33500 335 1.0772579 7.1395468 + 34000 340 1.1029975 7.4249835 + 34500 345 0.9845352 6.3478805 + 35000 350 1.1004884 8.0179815 + 35500 355 0.97596833 8.1652441 + 36000 360 1.0026086 7.8100907 + 36500 365 1.0242946 7.4683685 + 37000 370 0.98485255 7.9021959 + 37500 375 1.078371 8.726722 + 38000 380 0.99139516 7.3585787 + 38500 385 1.0531594 8.5221732 + 39000 390 1.0290073 7.0905003 + 39500 395 1.0368491 8.0293456 + 40000 400 1.0520724 7.6372283 + 40500 405 0.94925657 8.9578914 + 41000 410 0.99919726 7.7207005 + 41500 415 1.0507736 6.9924906 + 42000 420 1.0442899 7.8115665 + 42500 425 1.0192672 8.5123404 + 43000 430 0.9784861 8.0556966 + 43500 435 0.99592222 8.0665153 + 44000 440 0.95621235 8.4132911 + 44500 445 0.93400296 7.3266133 + 45000 450 1.0389454 7.2458003 + 45500 455 1.1076673 6.5868539 + 46000 460 1.0826918 7.9286381 + 46500 465 0.93589963 8.5310745 + 47000 470 1.0352143 6.6366463 + 47500 475 1.0497186 8.5074329 + 48000 480 0.96107226 7.7505527 + 48500 485 1.1061337 8.2753596 + 49000 490 1.0337198 7.5777833 + 49500 495 0.94052507 7.3661443 + 50000 500 0.98527818 7.1746325 +Loop time of 9.88248 on 1 procs for 50000 steps with 200 atoms + +Performance: 4371371.882 tau/day, 5059.458 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 | 8.7028 | 8.7028 | 8.7028 | 0.0 | 88.06 +Neigh | 0.73687 | 0.73687 | 0.73687 | 0.0 | 7.46 +Comm | 0.31881 | 0.31881 | 0.31881 | 0.0 | 3.23 +Output | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01 +Modify | 0.081394 | 0.081394 | 0.081394 | 0.0 | 0.82 +Other | | 0.04118 | | | 0.42 + +Nlocal: 200.000 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 547.000 ave 547 max 547 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1651.00 ave 1651 max 1651 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1651 +Ave neighs/atom = 8.2550000 +Neighbor list builds = 5000 +Dangerous builds = 5000 + +write_data final.data pair ij +System init for write_data ... +Total wall time: 0:00:10 diff --git a/examples/USER/misc/dpd_ext/dpdext/log.10Mar21.dpdext.g++.4 b/examples/USER/misc/dpd_ext/dpdext/log.10Mar21.dpdext.g++.4 new file mode 100644 index 0000000000..12b35ecf53 --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext/log.10Mar21.dpdext.g++.4 @@ -0,0 +1,201 @@ +LAMMPS (8 Apr 2021) +# DPD Fluid + +variable T equal 1.0 +variable rc equal 1.0 +variable rcD equal 1.2 + +units lj +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +### create box and configuration +variable L equal 5.0 +lattice fcc 3.0 +Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 +region simBox block 0 ${L} 0 ${L} 0 ${L} +region simBox block 0 5 0 ${L} 0 ${L} +region simBox block 0 5 0 5 0 ${L} +region simBox block 0 5 0 5 0 5 +create_box 2 simBox +Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5032121 5.5032121 5.5032121) + 1 by 2 by 2 MPI processor grid +#create_atoms 1 region simBox +create_atoms 1 random 100 132456 simBox +Created 100 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 100 132456 simBox +Created 100 atoms + create_atoms CPU = 0.000 seconds +mass 1 1.0 +mass 2 2.0 +### + +pair_style dpd/ext ${T} ${rc} 3854262 +pair_style dpd/ext 1 ${rc} 3854262 +pair_style dpd/ext 1 1 3854262 + +pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD} +pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD} +pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD} + +timestep 0.01 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 1 68768932 + +thermo_style custom step time temp press +thermo 500 + +fix 1 all nve + +run 50000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.52 + ghost atom cutoff = 1.52 + binsize = 0.76, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair dpd/ext, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes +Step Time Temp Press + 0 0 1 7.9021356 + 500 5 0.937908 7.0735774 + 1000 10 0.89467862 7.7074585 + 1500 15 1.0197239 8.6662041 + 2000 20 1.0306203 8.0831978 + 2500 25 0.94106312 7.4609953 + 3000 30 1.0217162 7.7000536 + 3500 35 0.9694633 6.9496101 + 4000 40 0.89886564 7.5844291 + 4500 45 0.9914389 6.5459858 + 5000 50 1.0503316 7.1639528 + 5500 55 0.95397384 7.2900451 + 6000 60 0.91097079 7.4484481 + 6500 65 1.0212125 8.6396803 + 7000 70 0.84788375 9.2247619 + 7500 75 1.0477577 7.9631111 + 8000 80 1.0473514 7.2904431 + 8500 85 1.0482936 7.9668363 + 9000 90 1.0239558 7.1715815 + 9500 95 1.0727305 8.2075133 + 10000 100 0.96755536 7.8062307 + 10500 105 1.0357222 8.2249507 + 11000 110 1.053488 6.8283393 + 11500 115 0.89283913 8.9044509 + 12000 120 1.0085932 8.1844316 + 12500 125 0.84259725 6.9608932 + 13000 130 1.0559908 7.5907714 + 13500 135 0.95175487 8.8486631 + 14000 140 0.954129 8.2199072 + 14500 145 1.0034836 8.6956618 + 15000 150 0.99411864 7.3723436 + 15500 155 1.0876662 8.5906664 + 16000 160 0.98613154 7.6599681 + 16500 165 1.0355659 6.7243908 + 17000 170 1.0838802 7.5905171 + 17500 175 0.95966717 7.3268842 + 18000 180 0.91267962 8.1126836 + 18500 185 0.9625394 8.0889468 + 19000 190 1.0209688 7.2104928 + 19500 195 0.93315956 8.3484128 + 20000 200 1.0430989 6.4154856 + 20500 205 1.037892 7.3727084 + 21000 210 1.0551654 8.3732908 + 21500 215 0.97922101 8.0403654 + 22000 220 1.0480356 9.2304431 + 22500 225 1.0009668 8.0807868 + 23000 230 1.0808549 7.9128664 + 23500 235 0.99282487 7.550466 + 24000 240 0.96893196 8.0123396 + 24500 245 0.96945612 6.9129899 + 25000 250 0.9373397 6.2942852 + 25500 255 0.98958822 7.8259805 + 26000 260 0.97971277 7.3263113 + 26500 265 0.91588062 8.284996 + 27000 270 1.0045677 7.490418 + 27500 275 0.92664827 7.2434156 + 28000 280 0.98527367 7.1695053 + 28500 285 0.97862372 8.2272887 + 29000 290 1.067876 8.3157621 + 29500 295 1.0688998 7.5106281 + 30000 300 1.117583 8.8135518 + 30500 305 1.035452 7.3572033 + 31000 310 1.03275 8.1486503 + 31500 315 0.96000074 7.6740792 + 32000 320 0.91763282 7.6603754 + 32500 325 0.99394287 8.8127132 + 33000 330 1.0021499 7.9881263 + 33500 335 0.97639399 8.2361021 + 34000 340 1.0309313 8.2918535 + 34500 345 1.0214124 7.3886765 + 35000 350 1.0029326 8.2745874 + 35500 355 1.0634485 6.4161924 + 36000 360 1.0242523 7.4099968 + 36500 365 1.0302234 8.0604043 + 37000 370 1.0143945 7.34914 + 37500 375 0.99553421 6.8818266 + 38000 380 1.0073546 7.6254332 + 38500 385 1.0068118 7.4673312 + 39000 390 0.95181135 6.1644033 + 39500 395 0.98964849 8.501371 + 40000 400 0.99441011 8.1515808 + 40500 405 1.0339683 7.6747037 + 41000 410 0.99467835 7.8743708 + 41500 415 1.0231331 7.3169584 + 42000 420 0.94617359 8.0079888 + 42500 425 1.0163237 7.7949198 + 43000 430 0.97039825 8.8842702 + 43500 435 1.0326956 7.6700965 + 44000 440 1.1106283 8.2900664 + 44500 445 0.96697428 7.0408563 + 45000 450 1.0137186 6.8316108 + 45500 455 1.0531692 8.0051631 + 46000 460 1.0382619 7.2937333 + 46500 465 0.90277459 7.9676952 + 47000 470 1.00751 8.7594948 + 47500 475 0.95565907 8.320444 + 48000 480 1.0396091 7.9262425 + 48500 485 1.0349892 8.333501 + 49000 490 0.9759139 7.4839858 + 49500 495 0.91538068 7.1780491 + 50000 500 1.0310634 7.1522794 +Loop time of 8.5908 on 4 procs for 50000 steps with 200 atoms + +Performance: 5028633.375 tau/day, 5820.178 timesteps/s +95.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9505 | 5.054 | 5.1885 | 4.1 | 58.83 +Neigh | 0.47025 | 0.47603 | 0.47954 | 0.5 | 5.54 +Comm | 2.7876 | 2.9237 | 3.0336 | 5.5 | 34.03 +Output | 0.0024114 | 0.0029766 | 0.0046443 | 1.8 | 0.03 +Modify | 0.062911 | 0.064188 | 0.065603 | 0.4 | 0.75 +Other | | 0.06992 | | | 0.81 + +Nlocal: 50.0000 ave 53 max 46 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 296.000 ave 301 max 290 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 410.750 ave 431 max 357 min +Histogram: 1 0 0 0 0 0 0 0 0 3 + +Total # of neighbors = 1643 +Ave neighs/atom = 8.2150000 +Neighbor list builds = 5000 +Dangerous builds = 5000 + +write_data final.data pair ij +System init for write_data ... +Total wall time: 0:00:08 diff --git a/examples/USER/misc/dpd_ext/dpdext_tstat/cg_spce.data b/examples/USER/misc/dpd_ext/dpdext_tstat/cg_spce.data new file mode 100644 index 0000000000..d487e2c73c --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext_tstat/cg_spce.data @@ -0,0 +1,2196 @@ + Coarse-Grained SPC/E Water + + 2180 atoms + + 1 atom types + + 0.0000000E+00 40.310000000000 xlo xhi + 0.0000000E+00 40.310000000000 ylo yhi + 0.0000000E+00 40.310000000000 zlo zhi + + Masses + +1 18.01540 + + Atoms + +1 1 2.815000E+01 5.430000E+00 2.370000E+00 +2 1 1.890000E+00 2.957000E+01 1.761000E+01 +3 1 8.920000E+00 3.556000E+01 8.240000E+00 +4 1 2.307000E+01 9.600000E+00 4.710000E+00 +5 1 1.688000E+01 8.940000E+00 3.880000E+00 +6 1 2.571000E+01 1.277000E+01 1.056000E+01 +7 1 2.788000E+01 3.328000E+01 1.300000E-01 +8 1 3.287000E+01 2.050000E+00 1.368000E+01 +9 1 4.900000E+00 2.183000E+01 1.751000E+01 +10 1 9.670000E+00 3.108000E+01 1.843000E+01 +11 1 1.233000E+01 3.490000E+00 1.091000E+01 +12 1 6.630000E+00 1.581000E+01 3.455000E+01 +13 1 3.951000E+01 2.047000E+01 2.288000E+01 +14 1 3.977000E+01 3.173000E+01 9.060000E+00 +15 1 5.370000E+00 8.940000E+00 3.646000E+01 +16 1 2.129000E+01 3.853000E+01 3.468000E+01 +17 1 1.987000E+01 2.677000E+01 3.762000E+01 +18 1 2.658000E+01 3.167000E+01 2.280000E+00 +19 1 1.231000E+01 3.336000E+01 1.098000E+01 +20 1 7.310000E+00 1.410000E+01 1.654000E+01 +21 1 3.388000E+01 2.584000E+01 1.677000E+01 +22 1 1.115000E+01 3.070000E+00 3.992000E+01 +23 1 3.171000E+01 3.195000E+01 2.267000E+01 +24 1 5.960000E+00 3.507000E+01 1.230000E+01 +25 1 2.904000E+01 1.740000E+00 9.460000E+00 +26 1 1.539000E+01 2.686000E+01 2.030000E+00 +27 1 3.890000E+00 2.148000E+01 2.877000E+01 +28 1 4.550000E+00 2.800000E+01 2.431000E+01 +29 1 9.680000E+00 3.992000E+01 2.964000E+01 +30 1 2.560000E+00 3.939000E+01 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1.443000E+01 +53 1 2.416000E+01 2.414000E+01 1.280000E+01 +54 1 3.177000E+01 1.047000E+01 1.568000E+01 +55 1 4.024000E+01 1.188000E+01 3.343000E+01 +56 1 6.040000E+00 1.367000E+01 4.028000E+01 +57 1 1.537000E+01 3.589000E+01 6.930000E+00 +58 1 1.231000E+01 2.220000E+00 1.471000E+01 +59 1 3.450000E+00 4.810000E+00 2.487000E+01 +60 1 1.589000E+01 2.520000E+00 1.705000E+01 +61 1 3.705000E+01 3.620000E+01 6.730000E+00 +62 1 3.777000E+01 2.710000E+01 4.029000E+01 +63 1 8.260000E+00 2.033000E+01 4.030000E+01 +64 1 8.210000E+00 3.558000E+01 1.717000E+01 +65 1 3.338000E+01 1.389000E+01 2.210000E+01 +66 1 1.454000E+01 1.650000E+00 1.300000E+01 +67 1 1.977000E+01 3.489000E+01 1.751000E+01 +68 1 5.630000E+00 4.220000E+00 3.875000E+01 +69 1 7.570000E+00 2.576000E+01 1.371000E+01 +70 1 9.340000E+00 3.392000E+01 3.538000E+01 +71 1 2.116000E+01 8.590000E+00 1.475000E+01 +72 1 2.328000E+01 4.022000E+01 1.138000E+01 +73 1 1.298000E+01 3.479000E+01 2.338000E+01 +74 1 2.232000E+01 3.339000E+01 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-2.091344E-03 -4.152240E-03 +322 8.420000E+00 -2.034875E-03 -1.692189E-03 +323 8.440000E+00 -2.015752E-03 -4.177491E-04 +324 8.460000E+00 -2.010261E-03 -3.289192E-04 +325 8.480000E+00 -1.994691E-03 -1.425700E-03 +326 8.500000E+00 -1.945329E-03 -3.708091E-03 +327 8.520000E+00 -1.867098E-03 -4.115259E-03 +328 8.540000E+00 -1.780711E-03 -4.523663E-03 +329 8.560000E+00 -1.686143E-03 -4.933304E-03 +330 8.580000E+00 -1.583370E-03 -5.344181E-03 +331 8.600000E+00 -1.472368E-03 -5.756296E-03 +332 8.620000E+00 -1.328792E-03 -8.394009E-03 +333 8.640000E+00 -1.144899E-03 -9.787974E-03 +334 8.660000E+00 -9.455644E-04 -9.938189E-03 +335 8.680000E+00 -7.556630E-04 -8.844656E-03 +336 8.700000E+00 -6.000698E-04 -6.507373E-03 +337 8.720000E+00 -5.364035E-04 -3.286769E-04 +338 8.740000E+00 -5.681458E-04 3.033482E-03 +339 8.760000E+00 -6.389659E-04 3.579102E-03 +340 8.780000E+00 -6.925330E-04 1.308185E-03 +341 8.800000E+00 -6.725164E-04 -3.779270E-03 +342 8.820000E+00 -5.113768E-04 -1.169180E-02 +343 8.840000E+00 -2.305599E-04 -1.574700E-02 +344 8.860000E+00 9.278768E-05 -1.594487E-02 +345 8.880000E+00 3.815195E-04 -1.228542E-02 +346 8.900000E+00 5.584889E-04 -4.768636E-03 +347 8.920000E+00 6.079481E-04 -2.335309E-04 +348 8.940000E+00 5.700798E-04 3.964121E-03 +349 8.960000E+00 4.516330E-04 7.824320E-03 +350 8.980000E+00 2.593567E-04 1.134707E-02 +351 9.000000E+00 0.000000E+00 1.453236E-02 diff --git a/examples/USER/misc/dpd_ext/dpdext_tstat/in.cg_spce b/examples/USER/misc/dpd_ext/dpdext_tstat/in.cg_spce new file mode 100644 index 0000000000..b93dc3eec5 --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext_tstat/in.cg_spce @@ -0,0 +1,31 @@ +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data + +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 + +thermo_style custom step time temp press +thermo 10 + +fix 1 all nve + +run 2000 diff --git a/examples/USER/misc/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.1 b/examples/USER/misc/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.1 new file mode 100644 index 0000000000..8f75dfa917 --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.1 @@ -0,0 +1,293 @@ +LAMMPS (8 Apr 2021) +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2180 atoms + read_data CPU = 0.020 seconds + +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262 +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 +WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:461) +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 300 68768932 + +thermo_style custom step time temp press +thermo 10 + +fix 1 all nve + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair dpd/ext/tstat, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 5.380 | 5.380 | 5.380 Mbytes +Step Time Temp Press + 0 0 300 7368.7186 + 10 10 298.34842 6443.6033 + 20 20 303.36187 9303.0158 + 30 30 301.59356 7533.7912 + 40 40 300.97217 5623.9089 + 50 50 300.31652 9105.8093 + 60 60 296.92173 9213.304 + 70 70 294.36593 12701.327 + 80 80 295.30077 6098.4732 + 90 90 296.35396 8051.719 + 100 100 293.72532 5555.983 + 110 110 290.95711 9001.8346 + 120 120 290.91972 10264.241 + 130 130 294.14911 11450.959 + 140 140 299.11994 7244.1639 + 150 150 301.20082 7675.7516 + 160 160 300.71883 9718.1901 + 170 170 295.47176 8931.1414 + 180 180 290.45284 7381.7674 + 190 190 291.66922 11028.436 + 200 200 294.0543 11897.269 + 210 210 299.17955 8939.2171 + 220 220 298.45193 8047.038 + 230 230 300.48548 10033.64 + 240 240 299.24752 6310.7247 + 250 250 304.51487 8710.5626 + 260 260 303.6513 5230.8162 + 270 270 300.76074 12164.773 + 280 280 302.60275 11145.98 + 290 290 297.22957 9521.4384 + 300 300 297.1365 7446.9006 + 310 310 292.18323 8021.8344 + 320 320 295.03958 9130.8594 + 330 330 293.9622 4647.512 + 340 340 290.77751 8001.486 + 350 350 292.34687 11887.668 + 360 360 295.95968 9262.148 + 370 370 293.50476 4181.549 + 380 380 288.69498 7632.071 + 390 390 289.63957 5130.0205 + 400 400 295.02212 5643.5024 + 410 410 296.3944 7267.235 + 420 420 299.22019 7149.9305 + 430 430 298.36689 8384.595 + 440 440 295.33149 10515.75 + 450 450 294.76959 11569.389 + 460 460 300.141 7272.4453 + 470 470 299.14431 7792.5419 + 480 480 302.3697 5837.8675 + 490 490 301.94692 6999.1059 + 500 500 300.25929 4885.3948 + 510 510 302.50013 8231.0438 + 520 520 300.76412 8445.0349 + 530 530 298.5016 9110.432 + 540 540 301.14513 9348.6421 + 550 550 297.36425 10753.314 + 560 560 296.50046 10476.823 + 570 570 300.57267 9889.7968 + 580 580 300.4868 8377.423 + 590 590 296.65103 6859.32 + 600 600 298.50013 7080.5995 + 610 610 300.28274 9502.5438 + 620 620 298.45508 8819.7846 + 630 630 300.24859 6291.4944 + 640 640 299.38719 7430.2366 + 650 650 297.91915 9435.3218 + 660 660 300.61208 6287.9931 + 670 670 303.59291 8357.7639 + 680 680 301.85511 1697.3038 + 690 690 298.96873 5210.2286 + 700 700 298.09035 7510.4359 + 710 710 303.11692 10129.526 + 720 720 302.65473 10488.388 + 730 730 300.15444 7118.5953 + 740 740 300.19245 10582.032 + 750 750 296.73618 6538.0363 + 760 760 299.72857 7588.9487 + 770 770 299.00347 6633.9983 + 780 780 301.38129 8053.5347 + 790 790 298.54819 8711.4965 + 800 800 305.54197 9717.9727 + 810 810 302.96497 7582.0444 + 820 820 306.81537 9433.6446 + 830 830 309.16373 10088.582 + 840 840 313.53881 9509.8624 + 850 850 310.82992 5366.015 + 860 860 306.49798 8499.9157 + 870 870 308.93421 5690.3242 + 880 880 302.56668 5526.3636 + 890 890 306.72501 7380.8469 + 900 900 308.87199 10388.13 + 910 910 312.7367 6613.0734 + 920 920 308.34508 5903.4291 + 930 930 306.39924 8615.6622 + 940 940 310.37544 6849.4694 + 950 950 310.13051 6188.7605 + 960 960 308.68049 7637.532 + 970 970 302.85465 6448.7926 + 980 980 307.40719 8763.0959 + 990 990 304.02815 8373.6518 + 1000 1000 300.69539 5682.6678 + 1010 1010 299.16385 6012.246 + 1020 1020 305.118 7913.4144 + 1030 1030 304.20382 10580.788 + 1040 1040 302.91134 7698.4548 + 1050 1050 298.08593 8952.6724 + 1060 1060 302.56196 10602.997 + 1070 1070 305.98211 12174.358 + 1080 1080 305.70253 12288.219 + 1090 1090 303.22805 7922.7166 + 1100 1100 301.54879 5031.3836 + 1110 1110 302.57611 8547.4189 + 1120 1120 302.00845 12966.595 + 1130 1130 296.10912 4514.1707 + 1140 1140 295.11601 6543.7239 + 1150 1150 287.29188 6453.3386 + 1160 1160 284.83881 7168.9427 + 1170 1170 289.77871 7895.7434 + 1180 1180 293.48011 7680.6885 + 1190 1190 295.69035 8609.6593 + 1200 1200 296.0653 7343.68 + 1210 1210 302.72922 6973.6048 + 1220 1220 304.11805 7322.7664 + 1230 1230 300.24647 6418.2612 + 1240 1240 293.24074 9039.1214 + 1250 1250 300.56214 7877.4055 + 1260 1260 308.03086 5644.2135 + 1270 1270 311.12289 6875.5126 + 1280 1280 307.83182 7204.9894 + 1290 1290 309.58491 9993.2255 + 1300 1300 305.36536 8626.859 + 1310 1310 304.35084 3471.1205 + 1320 1320 304.40125 2149.2701 + 1330 1330 295.74547 6252.9592 + 1340 1340 293.16034 3407.4408 + 1350 1350 298.6302 10139.977 + 1360 1360 300.46627 7312.9011 + 1370 1370 298.00367 2780.8886 + 1380 1380 300.97807 9403.3451 + 1390 1390 294.32612 12005.453 + 1400 1400 296.13403 5569.4907 + 1410 1410 297.86152 9558.6064 + 1420 1420 303.01992 8678.345 + 1430 1430 298.53849 5544.6316 + 1440 1440 293.60633 12879.765 + 1450 1450 296.28813 9312.4229 + 1460 1460 292.64466 8344.5877 + 1470 1470 295.28975 7689.9396 + 1480 1480 300.10761 7436.7346 + 1490 1490 291.6152 8909.6757 + 1500 1500 286.644 9756.5014 + 1510 1510 294.52064 10383.164 + 1520 1520 297.49618 4972.89 + 1530 1530 295.63379 6192.5729 + 1540 1540 295.04528 4987.7191 + 1550 1550 290.41403 7013.6076 + 1560 1560 295.62326 7222.5009 + 1570 1570 299.90584 4282.5688 + 1580 1580 299.04532 7885.433 + 1590 1590 300.03907 5508.0652 + 1600 1600 298.05683 9262.3744 + 1610 1610 297.50015 9544.6913 + 1620 1620 303.21217 6393.6756 + 1630 1630 304.44383 9674.6583 + 1640 1640 302.68977 9065.4408 + 1650 1650 303.62415 6851.1575 + 1660 1660 306.11103 8592.0481 + 1670 1670 300.84566 8483.551 + 1680 1680 303.92882 10113.096 + 1690 1690 305.02534 7389.9402 + 1700 1700 303.52902 5541.9256 + 1710 1710 299.27905 9547.7344 + 1720 1720 294.14366 7269.2402 + 1730 1730 299.49977 8086.0601 + 1740 1740 298.66942 7026.6067 + 1750 1750 296.94428 9595.2435 + 1760 1760 297.36921 6268.7436 + 1770 1770 299.88423 10598.189 + 1780 1780 293.76868 7405.7641 + 1790 1790 297.19444 10837.102 + 1800 1800 296.46054 8345.699 + 1810 1810 299.06801 5256.5992 + 1820 1820 294.17725 5510.7529 + 1830 1830 286.78527 6310.8881 + 1840 1840 284.89686 8249.1144 + 1850 1850 293.79389 4578.9263 + 1860 1860 298.31279 8752.305 + 1870 1870 295.31087 8401.2736 + 1880 1880 298.13297 4354.8694 + 1890 1890 298.90786 11454.088 + 1900 1900 299.1416 9121.4138 + 1910 1910 296.43134 12157.884 + 1920 1920 292.05445 8613.1522 + 1930 1930 300.3421 7898.3626 + 1940 1940 304.55746 6311.259 + 1950 1950 304.03899 8789.3537 + 1960 1960 305.08259 7243.5622 + 1970 1970 304.0858 8712.4796 + 1980 1980 299.14574 5166.3501 + 1990 1990 300.07254 10019.769 + 2000 2000 301.78176 8789.7968 +Loop time of 91.2059 on 1 procs for 2000 steps with 2180 atoms + +Performance: 1.895 ns/day, 12.667 hours/ns, 21.928 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 90.668 | 90.668 | 90.668 | 0.0 | 99.41 +Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 0.25 +Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.23 +Output | 0.0049558 | 0.0049558 | 0.0049558 | 0.0 | 0.01 +Modify | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.06 +Other | | 0.03904 | | | 0.04 + +Nlocal: 2180.00 ave 2180 max 2180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6693.00 ave 6693 max 6693 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 261496.0 ave 261496 max 261496 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 261496 +Ave neighs/atom = 119.95229 +Neighbor list builds = 25 +Dangerous builds = 0 +Total wall time: 0:01:31 diff --git a/examples/USER/misc/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.4 b/examples/USER/misc/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.4 new file mode 100644 index 0000000000..278aba0687 --- /dev/null +++ b/examples/USER/misc/dpd_ext/dpdext_tstat/log.10Mar21.dpdext.g++.4 @@ -0,0 +1,293 @@ +LAMMPS (8 Apr 2021) +# Coarse-Grained SPC/E Water + +variable T equal 300.0 +variable rc equal 9.0 +variable rcD equal 10.0 + +units real +boundary p p p +atom_style atomic +dimension 3 +newton on +comm_modify vel yes + +read_data cg_spce.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.310000 40.310000 40.310000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2180 atoms + read_data CPU = 0.005 seconds + +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262 +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 ${T} ${rc} 385262 +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 ${rc} 385262 +pair_style hybrid/overlay table linear 1000 dpd/ext/tstat 300 300 9 385262 + +pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc} +pair_coeff 1 1 table cg_spce_table.pot VOTCA 9 +WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:461) +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD} +pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 10 + +timestep 1.0 +run_style verlet + +velocity all create ${T} 68768932 +velocity all create 300 68768932 + +thermo_style custom step time temp press +thermo 10 + +fix 1 all nve + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 7 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair dpd/ext/tstat, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes +Step Time Temp Press + 0 0 300 5965.5396 + 10 10 303.16391 8779.1574 + 20 20 306.9014 8268.573 + 30 30 305.84291 9976.0547 + 40 40 301.20527 8832.3902 + 50 50 305.72012 8041.0146 + 60 60 305.1676 7118.8042 + 70 70 305.01132 9423.9307 + 80 80 308.10236 10781.423 + 90 90 309.18703 3637.9961 + 100 100 305.11814 7726.7672 + 110 110 298.37346 8575.1602 + 120 120 304.79786 8910.8048 + 130 130 309.05401 6351.4839 + 140 140 304.28367 4805.137 + 150 150 300.28903 7412.6411 + 160 160 299.39358 10183.593 + 170 170 296.80729 5437.1054 + 180 180 295.2755 8317.0414 + 190 190 303.25949 8338.3453 + 200 200 303.24607 9636.5224 + 210 210 298.56684 10288.264 + 220 220 293.42999 9001.0482 + 230 230 293.12497 9083.5194 + 240 240 291.92847 9659.3388 + 250 250 299.2202 6328.759 + 260 260 297.45209 10405.677 + 270 270 292.12257 7273.9369 + 280 280 289.81113 8957.8747 + 290 290 299.06683 6695.3776 + 300 300 300.75468 6298.5705 + 310 310 296.26524 7432.4815 + 320 320 294.21403 9941.7038 + 330 330 293.01776 4750.2993 + 340 340 295.22553 4968.3595 + 350 350 293.95589 9224.5496 + 360 360 297.94278 8792.0395 + 370 370 298.99075 5453.7814 + 380 380 302.1188 6229.2283 + 390 390 298.48943 8517.5273 + 400 400 295.3701 11328.394 + 410 410 287.74238 4058.0382 + 420 420 288.83732 5706.6773 + 430 430 298.8242 6178.7142 + 440 440 304.42682 10138.321 + 450 450 300.28695 9731.3417 + 460 460 300.34539 9249.4691 + 470 470 303.32231 11638.718 + 480 480 301.46777 4186.402 + 490 490 292.56069 9184.8386 + 500 500 297.26162 11766.733 + 510 510 295.34018 6436.33 + 520 520 300.16314 9325.3669 + 530 530 305.00513 5947.6408 + 540 540 300.88805 5222.7384 + 550 550 301.56707 6669.1808 + 560 560 304.89854 10730.053 + 570 570 299.50424 7956.1042 + 580 580 301.23382 10192.246 + 590 590 298.81222 6017.2125 + 600 600 300.57891 4575.433 + 610 610 301.95936 6309.7515 + 620 620 301.09393 5993.6489 + 630 630 300.47565 4388.7137 + 640 640 299.31886 9535.6093 + 650 650 295.06025 7954.5811 + 660 660 298.72666 8630.7466 + 670 670 302.53833 5636.1305 + 680 680 306.32833 12539.149 + 690 690 296.1951 11345.293 + 700 700 297.00325 6352.1448 + 710 710 298.51181 6922.4379 + 720 720 293.80125 4849.4922 + 730 730 296.52677 11141.583 + 740 740 294.15306 3527.8677 + 750 750 294.74737 8454.0815 + 760 760 292.53913 8187.9032 + 770 770 294.37078 7487.5703 + 780 780 297.50085 9198.7697 + 790 790 298.37773 8969.0024 + 800 800 293.29879 6506.6479 + 810 810 296.58266 8805.7872 + 820 820 290.85616 5248.8123 + 830 830 292.29488 5123.8203 + 840 840 292.77623 8263.5675 + 850 850 297.88225 6777.7444 + 860 860 300.01913 10439.087 + 870 870 295.79578 7318.1322 + 880 880 301.5994 8242.4774 + 890 890 306.63208 8090.6106 + 900 900 303.53759 6831.2666 + 910 910 300.70481 3811.0498 + 920 920 299.96274 8351.1573 + 930 930 299.67435 7046.0534 + 940 940 310.81742 6887.6925 + 950 950 305.09984 4811.088 + 960 960 301.33039 4184.851 + 970 970 301.19205 6417.6542 + 980 980 299.6491 7738.2233 + 990 990 297.33655 9264.0874 + 1000 1000 302.33418 7166.2751 + 1010 1010 300.08402 9121.0882 + 1020 1020 302.82225 6405.7109 + 1030 1030 304.01683 6944.0839 + 1040 1040 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8508.6256 + 1360 1360 306.12763 4912.6641 + 1370 1370 301.67924 6715.8196 + 1380 1380 298.37239 6149.8821 + 1390 1390 299.62894 8181.4761 + 1400 1400 301.60395 6714.4244 + 1410 1410 297.65752 7035.6575 + 1420 1420 297.02817 7510.2637 + 1430 1430 303.59177 10361.937 + 1440 1440 300.10771 8473.2311 + 1450 1450 291.21837 6097.9954 + 1460 1460 291.58663 7729.0841 + 1470 1470 292.52447 6555.8661 + 1480 1480 294.48264 6960.0201 + 1490 1490 298.34869 8044.2321 + 1500 1500 296.8193 11731.289 + 1510 1510 296.52073 5452.8935 + 1520 1520 294.54819 9591.7969 + 1530 1530 297.36394 5148.5383 + 1540 1540 289.08137 6057.0981 + 1550 1550 288.27007 8965.1965 + 1560 1560 294.84398 8316.9487 + 1570 1570 299.79573 8760.7322 + 1580 1580 295.66745 5045.5322 + 1590 1590 298.14356 7161.1834 + 1600 1600 297.10402 6529.9938 + 1610 1610 299.69137 7741.6027 + 1620 1620 304.93043 11222.109 + 1630 1630 302.01322 10893.107 + 1640 1640 295.47422 8400.3124 + 1650 1650 301.93122 7190.2609 + 1660 1660 305.02639 6140.5552 + 1670 1670 302.86047 8651.5366 + 1680 1680 304.82151 9909.407 + 1690 1690 300.48426 8428.8845 + 1700 1700 293.06643 5333.8144 + 1710 1710 295.43687 9103.4353 + 1720 1720 298.77208 8162.1053 + 1730 1730 300.08189 9603.4371 + 1740 1740 303.16004 10693.291 + 1750 1750 303.54199 9151.023 + 1760 1760 300.99281 4641.2985 + 1770 1770 297.36657 3888.5753 + 1780 1780 298.32969 7286.2299 + 1790 1790 297.34183 8975.8956 + 1800 1800 295.83042 6366.7607 + 1810 1810 295.92044 9308.4953 + 1820 1820 298.10087 7117.2369 + 1830 1830 296.13936 4849.3739 + 1840 1840 296.5869 8321.4011 + 1850 1850 296.74513 9530.6806 + 1860 1860 298.57398 8788.0603 + 1870 1870 299.12825 6015.4777 + 1880 1880 301.91639 11706.441 + 1890 1890 309.85968 10909.493 + 1900 1900 302.64998 8779.8967 + 1910 1910 301.62919 9176.3902 + 1920 1920 300.66238 5369.8681 + 1930 1930 297.64499 8185.09 + 1940 1940 296.47852 10188.803 + 1950 1950 297.802 6679.4466 + 1960 1960 299.78754 7316.8198 + 1970 1970 300.09083 6008.9414 + 1980 1980 297.94119 5615.6403 + 1990 1990 298.37687 9727.308 + 2000 2000 296.08394 6400.2746 +Loop time of 41.5171 on 4 procs for 2000 steps with 2180 atoms + +Performance: 4.162 ns/day, 5.766 hours/ns, 48.173 timesteps/s +99.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 38.667 | 38.954 | 39.453 | 4.8 | 93.83 +Neigh | 0.10947 | 0.11039 | 0.11153 | 0.3 | 0.27 +Comm | 1.8661 | 2.3644 | 2.652 | 19.6 | 5.70 +Output | 0.0082644 | 0.0094232 | 0.01281 | 2.0 | 0.02 +Modify | 0.024678 | 0.025206 | 0.025888 | 0.3 | 0.06 +Other | | 0.05335 | | | 0.13 + +Nlocal: 545.000 ave 559 max 531 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 3619.00 ave 3655 max 3594 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 65415.5 ave 66835 max 64310 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 261662 +Ave neighs/atom = 120.02844 +Neighbor list builds = 26 +Dangerous builds = 0 +Total wall time: 0:00:41 diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 314fe6146e..3e2c8ed000 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -90,6 +90,8 @@ pair_style coul/slater/long, Evangelos Voyiatzis, evoyiatzis at gmail.com, 26 Fe pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11 pair_style e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19 pair_style drip, Mingjian Wen, University of Minnesota, wenxx151 at umn.edu, 17 Apr 19 +pair_style dpd/ext, Martin Svoboda, Karel Sindelka, Martin Lisal, ICPF and UJEP, svobod.martin at gmail dot com, 23 Apr 21 +pair_style dpd/ext/tstat, Martin Svoboda, Karel Sindelka, Martin Lisal, ICPF and UJEP , svobod.martin at gmail dot com, 23 Apr 21 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11 diff --git a/src/USER-MISC/pair_dpd_ext.cpp b/src/USER-MISC/pair_dpd_ext.cpp new file mode 100644 index 0000000000..ee03a6d1b9 --- /dev/null +++ b/src/USER-MISC/pair_dpd_ext.cpp @@ -0,0 +1,496 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Kurt Smith (U Pittsburgh) +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP) +------------------------------------------------------------------------- */ +#include "pair_dpd_ext.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "random_mars.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +PairDPDExt::PairDPDExt(LAMMPS *lmp) : Pair(lmp) +{ + writedata = 1; + random = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +PairDPDExt::~PairDPDExt() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut); + memory->destroy(a0); + memory->destroy(gamma); + memory->destroy(gammaT); + memory->destroy(sigma); + memory->destroy(sigmaT); + memory->destroy(ws); + memory->destroy(wsT); + } + + if (random) delete random; +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDExt::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd; + double P[3][3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + ev_init(eflag,vflag); + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + + P[0][0] = 1.0 - delx*delx*rinv*rinv; + P[0][1] = - delx*dely*rinv*rinv; + P[0][2] = - delx*delz*rinv*rinv; + + P[1][0] = P[0][1]; + P[1][1] = 1.0 - dely*dely*rinv*rinv; + P[1][2] = - dely*delz*rinv*rinv; + + P[2][0] = P[0][2]; + P[2][1] = P[1][2]; + P[2][2] = 1.0 - delz*delz*rinv*rinv; + + wd = 1.0 - r/cut[itype][jtype]; + wdPar = pow(wd,ws[itype][jtype]); + wdPerp = pow(wd,wsT[itype][jtype]); + + randnum = random->gaussian(); + randnumx = random->gaussian(); + randnumy = random->gaussian(); + randnumz = random->gaussian(); + + // conservative force + fpair = a0[itype][jtype]*wd; + + // drag force - parallel + fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv; + + // random force - parallel + fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; + + fpairx = fpair*rinv*delx; + fpairy = fpair*rinv*dely; + fpairz = fpair*rinv*delz; + + // drag force - perpendicular + fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz); + fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz); + fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz); + + // random force - perpendicular + fpairx += sigmaT[itype][jtype]*wdPerp* + (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt; + fpairy += sigmaT[itype][jtype]*wdPerp* + (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; + fpairz += sigmaT[itype][jtype]*wdPerp* + (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt; + + fpairx *= factor_dpd; + fpairy *= factor_dpd; + fpairz *= factor_dpd; + + f[i][0] += fpairx; + f[i][1] += fpairy; + f[i][2] += fpairz; + if (newton_pair || j < nlocal) { + f[j][0] -= fpairx; + f[j][1] -= fpairy; + f[j][2] -= fpairz; + } + + if (eflag) { + // unshifted eng of conservative term: + // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); + // eng shifted to 0.0 at cutoff + evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd; + evdwl *= factor_dpd; + } + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,0.0, + fpairx, fpairy, fpairz, + delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairDPDExt::allocate() +{ + int i,j; + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut,n+1,n+1,"pair:cut"); + memory->create(a0,n+1,n+1,"pair:a0"); + memory->create(gamma,n+1,n+1,"pair:gamma"); + memory->create(gammaT,n+1,n+1,"pair:gammaT"); + memory->create(sigma,n+1,n+1,"pair:sigma"); + memory->create(sigmaT,n+1,n+1,"pair:sigmaT"); + memory->create(ws,n+1,n+1,"pair:ws"); + memory->create(wsT,n+1,n+1,"pair:wsT"); + for (i = 0; i <= atom->ntypes; i++) + { + for (j = 0; j <= atom->ntypes; j++) + { + sigma[i][j] = gamma[i][j] =sigmaT[i][j] = gammaT[i][j] = 0.0; + ws[i][j] = wsT[i][j] = 1.0; + } + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairDPDExt::settings(int narg, char **arg) +{ + if (narg != 3) error->all(FLERR,"Illegal pair_style command"); + + temperature = utils::numeric(FLERR,arg[0],false,lmp); + cut_global = utils::numeric(FLERR,arg[1],false,lmp); + seed = utils::inumeric(FLERR,arg[2],false,lmp); + + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); + delete random; + random = new RanMars(lmp,seed + comm->me); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut[i][j] = cut_global; + cutsq[i][j] = cut_global*cut_global; + } + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDPDExt::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 8) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double a0_one = utils::numeric(FLERR,arg[2],false,lmp); + double gamma_one = utils::numeric(FLERR,arg[3],false,lmp); + double gammaT_one = utils::numeric(FLERR,arg[4],false,lmp); + double ws_one = utils::numeric(FLERR,arg[5],false,lmp); + double wsT_one = utils::numeric(FLERR,arg[6],false,lmp); + + double cut_one = cut_global; + if (narg == 8) cut_one = utils::numeric(FLERR,arg[7],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + gammaT[i][j] = gammaT_one; + ws[i][j] = ws_one; + wsT[i][j] = wsT_one; + cut[i][j] = cut_one; + cutsq[i][j] = cut_one*cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairDPDExt::init_style() +{ + if (comm->ghost_velocity == 0) + error->all(FLERR,"Pair dpd requires ghost atoms store velocity"); + + // if newton off, forces between atoms ij will be double computed + // using different random numbers + + if (force->newton_pair == 0 && comm->me == 0) error->warning(FLERR, + "Pair dpd needs newton pair on for momentum conservation"); + + neighbor->request(this,instance_me); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairDPDExt::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + sigma[i][j] = sqrt(2.0*force->boltz*temperature*gamma[i][j]); + sigmaT[i][j] = sqrt(2.0*force->boltz*temperature*gammaT[i][j]); + + cut[j][i] = cut[i][j]; + cutsq[j][i] = cutsq[i][j]; + a0[j][i] = a0[i][j]; + gamma[j][i] = gamma[i][j]; + gammaT[j][i] = gammaT[i][j]; + sigma[j][i] = sigma[i][j]; + sigmaT[j][i] = sigmaT[i][j]; + ws[j][i] = ws[i][j]; + wsT[j][i] = wsT[i][j]; + + return cut[i][j]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDExt::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&a0[i][j],sizeof(double),1,fp); + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&gammaT[i][j],sizeof(double),1,fp); + fwrite(&ws[i][j],sizeof(double),1,fp); + fwrite(&wsT[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDExt::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR,&a0[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&gammaT[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&ws[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&wsT[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + } + MPI_Bcast(&a0[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gammaT[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&ws[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&wsT[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDExt::write_restart_settings(FILE *fp) +{ + fwrite(&temperature,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDExt::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR,&temperature,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); + } + MPI_Bcast(&temperature,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairDPDExt::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g %g\n",i, + a0[i][i],gamma[i][i],gammaT[i][i],ws[i][i],wsT[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairDPDExt::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j, + a0[i][j],gamma[i][j],gammaT[i][j],ws[i][j],wsT[i][j],cut[i][j]); +} + +/* ---------------------------------------------------------------------- */ + +double PairDPDExt::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_dpd, double &fforce) +{ + double r,rinv,wd,phi; + + r = sqrt(rsq); + if (r < EPSILON) { + fforce = 0.0; + return 0.0; + } + + rinv = 1.0/r; + wd = 1.0 - r/cut[itype][jtype]; + fforce = a0[itype][jtype]*wd * factor_dpd*rinv; + + phi = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd; + return factor_dpd*phi; +} diff --git a/src/USER-MISC/pair_dpd_ext.h b/src/USER-MISC/pair_dpd_ext.h new file mode 100644 index 0000000000..fabb95b773 --- /dev/null +++ b/src/USER-MISC/pair_dpd_ext.h @@ -0,0 +1,86 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(dpd/ext,PairDPDExt) + +#else + +#ifndef LMP_PAIR_DPD_EXT_H +#define LMP_PAIR_DPD_EXT_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairDPDExt : public Pair { + public: + PairDPDExt(class LAMMPS *); + virtual ~PairDPDExt(); + virtual void compute(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + void init_style(); + double init_one(int, int); + virtual void write_restart(FILE *); + virtual void read_restart(FILE *); + virtual void write_restart_settings(FILE *); + virtual void read_restart_settings(FILE *); + virtual void write_data(FILE *); + virtual void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + + protected: + double cut_global,temperature; + int seed; + double **cut; + double **a0,**gamma,**gammaII,**gammaT; + double **sigma,**sigmaT; + double **ws,**wsT; + class RanMars *random; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair dpd requires ghost atoms store velocity + +Use the comm_modify vel yes command to enable this. + +W: Pair dpd needs newton pair on for momentum conservation + +Self-explanatory. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/USER-MISC/pair_dpd_ext_tstat.cpp b/src/USER-MISC/pair_dpd_ext_tstat.cpp new file mode 100644 index 0000000000..a9f66fb38c --- /dev/null +++ b/src/USER-MISC/pair_dpd_ext_tstat.cpp @@ -0,0 +1,376 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Martin Svoboda (ICPF, UJEP), Martin Lísal (ICPF, UJEP) +------------------------------------------------------------------------- */ + +#include "pair_dpd_ext_tstat.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "neigh_list.h" +#include "random_mars.h" +#include "update.h" + +#include + +using namespace LAMMPS_NS; + +#define EPSILON 1.0e-10 + +/* ---------------------------------------------------------------------- */ + +PairDPDExtTstat::PairDPDExtTstat(LAMMPS *lmp) : PairDPDExt(lmp) +{ + single_enable = 0; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +void PairDPDExtTstat::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair; + double vxtmp,vytmp,vztmp,delvx,delvy,delvz; + double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd; + double P[3][3]; + int *ilist,*jlist,*numneigh,**firstneigh; + + ev_init(eflag,vflag); + + // adjust sigma if target T is changing + + if (t_start != t_stop) { + double delta = update->ntimestep - update->beginstep; + if (delta != 0.0) delta /= update->endstep - update->beginstep; + temperature = t_start + delta * (t_stop-t_start); + double boltz = force->boltz; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + sigma[i][j] = sigma[j][i] = sqrt(2.0*boltz*temperature*gamma[i][j]); + sigmaT[i][j] = sigmaT[j][i] = sqrt(2.0*boltz*temperature*gammaT[i][j]); + } + } + } + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + double dtinvsqrt = 1.0/sqrt(update->dt); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + vxtmp = v[i][0]; + vytmp = v[i][1]; + vztmp = v[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_dpd = special_lj[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r = sqrt(rsq); + if (r < EPSILON) continue; // r can be 0.0 in DPD systems + rinv = 1.0/r; + delvx = vxtmp - v[j][0]; + delvy = vytmp - v[j][1]; + delvz = vztmp - v[j][2]; + dot = delx*delvx + dely*delvy + delz*delvz; + + P[0][0] = 1.0 - delx*delx*rinv*rinv; + P[0][1] = - delx*dely*rinv*rinv; + P[0][2] = - delx*delz*rinv*rinv; + + P[1][0] = P[0][1]; + P[1][1] = 1.0 - dely*dely*rinv*rinv; + P[1][2] = - dely*delz*rinv*rinv; + + P[2][0] = P[0][2]; + P[2][1] = P[1][2]; + P[2][2] = 1.0 - delz*delz*rinv*rinv; + + wd = 1.0 - r/cut[itype][jtype]; + wdPar = pow(wd,ws[itype][jtype]); + wdPerp = pow(wd,wsT[itype][jtype]); + + randnum = random->gaussian(); + randnumx = random->gaussian(); + randnumy = random->gaussian(); + randnumz = random->gaussian(); + + // drag force - parallel + fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv; + + // random force - parallel + fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt; + + fpairx = fpair*rinv*delx; + fpairy = fpair*rinv*dely; + fpairz = fpair*rinv*delz; + + // drag force - perpendicular + fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz); + fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz); + fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp* + (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz); + + // random force - perpendicular + fpairx += sigmaT[itype][jtype]*wdPerp* + (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt; + fpairy += sigmaT[itype][jtype]*wdPerp* + (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt; + fpairz += sigmaT[itype][jtype]*wdPerp* + (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt; + + fpairx *= factor_dpd; + fpairy *= factor_dpd; + fpairz *= factor_dpd; + + f[i][0] += fpairx; + f[i][1] += fpairy; + f[i][2] += fpairz; + if (newton_pair || j < nlocal) { + f[j][0] -= fpairx; + f[j][1] -= fpairy; + f[j][2] -= fpairz; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + 0.0,0.0, + fpairx, fpairy, fpairz, + delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::settings(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR,"Illegal pair_style command"); + + t_start = utils::numeric(FLERR,arg[0],false,lmp); + t_stop = utils::numeric(FLERR,arg[1],false,lmp); + cut_global = utils::numeric(FLERR,arg[2],false,lmp); + seed = utils::inumeric(FLERR,arg[3],false,lmp); + + temperature = t_start; + + // initialize Marsaglia RNG with processor-unique seed + + if (seed <= 0) error->all(FLERR,"Illegal pair_style command"); + delete random; + random = new RanMars(lmp,seed + comm->me); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + if (setflag[i][j]) cut[i][j] = cut_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::coeff(int narg, char **arg) +{ + if (narg < 6 || narg > 7) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error); + utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error); + + double a0_one = 0.0; + double gamma_one = utils::numeric(FLERR,arg[2],false,lmp); + double gammaT_one = utils::numeric(FLERR,arg[3],false,lmp); + double ws_one = utils::numeric(FLERR,arg[4],false,lmp); + double wsT_one = utils::numeric(FLERR,arg[5],false,lmp); + + double cut_one = cut_global; + if (narg == 7) cut_one = utils::numeric(FLERR,arg[6],false,lmp); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + a0[i][j] = a0_one; + gamma[i][j] = gamma_one; + gammaT[i][j] = gammaT_one; + ws[i][j] = ws_one; + wsT[i][j] = wsT_one; + cut[i][j] = cut_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&gamma[i][j],sizeof(double),1,fp); + fwrite(&gammaT[i][j],sizeof(double),1,fp); + fwrite(&ws[i][j],sizeof(double),1,fp); + fwrite(&wsT[i][j],sizeof(double),1,fp); + fwrite(&cut[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + utils::sfread(FLERR,&gamma[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&gammaT[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&ws[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&wsT[i][j],sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error); + } + MPI_Bcast(&gamma[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&gammaT[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&ws[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&wsT[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::write_restart_settings(FILE *fp) +{ + fwrite(&t_start,sizeof(double),1,fp); + fwrite(&t_stop,sizeof(double),1,fp); + fwrite(&cut_global,sizeof(double),1,fp); + fwrite(&seed,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + utils::sfread(FLERR,&t_start,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&t_stop,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error); + utils::sfread(FLERR,&seed,sizeof(int),1,fp,nullptr,error); + utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error); + } + MPI_Bcast(&t_start,1,MPI_DOUBLE,0,world); + MPI_Bcast(&t_stop,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&seed,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + + temperature = t_start; + + // initialize Marsaglia RNG with processor-unique seed + // same seed that pair_style command initially specified + + if (random) delete random; + random = new RanMars(lmp,seed + comm->me); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g\n",i,gamma[i][i],gammaT[i][i],ws[i][i],wsT[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairDPDExtTstat::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g\n",i,j, + gamma[i][j],gammaT[i][j],ws[i][j],wsT[i][j],cut[i][j]); +} diff --git a/src/USER-MISC/pair_dpd_ext_tstat.h b/src/USER-MISC/pair_dpd_ext_tstat.h new file mode 100644 index 0000000000..23cdd1d3c7 --- /dev/null +++ b/src/USER-MISC/pair_dpd_ext_tstat.h @@ -0,0 +1,62 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(dpd/ext/tstat,PairDPDExtTstat) + +#else + +#ifndef LMP_PAIR_DPD_EXT_TSTAT_H +#define LMP_PAIR_DPD_EXT_TSTAT_H + +#include "pair_dpd_ext.h" + +namespace LAMMPS_NS { + +class PairDPDExtTstat : public PairDPDExt { + public: + PairDPDExtTstat(class LAMMPS *); + ~PairDPDExtTstat() {} + void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + + protected: + double t_start,t_stop; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +*/