From 2d63313b2479d1d28ae89b87d68fe35c7aad52d6 Mon Sep 17 00:00:00 2001 From: rjones Date: Wed, 21 Aug 2013 22:49:06 +0000 Subject: [PATCH] obsolete git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10635 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- .../USER/atc/bar1d_thermal/Ar_thermal.mat | 11 - examples/USER/atc/bar1d_thermal/bar1d.log | 286 - .../USER/atc/bar1d_thermal/bar1d_flux.log | 334 - examples/USER/atc/bar1d_thermal/in.bar1d | 100 - examples/USER/atc/bar1d_thermal/in.bar1d_flux | 103 - .../USER/atc/bar1d_thermal/in.bar1d_frac_step | 112 - examples/USER/atc/bar1d_thermal/temp.init | 2903 ------- .../USER/atc/bar1d_two_temperature/Ar_ttm.mat | 35 - .../USER/atc/bar1d_two_temperature/Cu_ttm.mat | 17 - .../atc/bar1d_two_temperature/bar1d_ttm.log | 537 -- .../bar1d_two_temperature/gaussianIC_ttm.log | 168 - .../atc/bar1d_two_temperature/in.bar1d_ttm | 105 - .../bar1d_two_temperature/in.gaussianIC_ttm | 97 - .../atc/bar1d_two_temperature/in.no_atoms | 57 - .../bar1d_two_temperature/in.uniform_exchange | 67 - .../bar1d_two_temperature/in.uniform_heating | 74 - .../atc/bar1d_two_temperature/no_atoms.log | 190 - .../USER/atc/bar1d_two_temperature/temp.init | 6935 ----------------- .../uniform_exchange.log | 672 -- .../uniform_exchange_init.data | 6935 ----------------- .../bar1d_two_temperature/uniform_heating.log | 91 - .../uniform_heating_init.data | 4631 ----------- 22 files changed, 24460 deletions(-) delete mode 100644 examples/USER/atc/bar1d_thermal/Ar_thermal.mat delete mode 100644 examples/USER/atc/bar1d_thermal/bar1d.log delete mode 100644 examples/USER/atc/bar1d_thermal/bar1d_flux.log delete mode 100644 examples/USER/atc/bar1d_thermal/in.bar1d delete mode 100644 examples/USER/atc/bar1d_thermal/in.bar1d_flux delete mode 100644 examples/USER/atc/bar1d_thermal/in.bar1d_frac_step delete mode 100644 examples/USER/atc/bar1d_thermal/temp.init delete mode 100644 examples/USER/atc/bar1d_two_temperature/Ar_ttm.mat delete mode 100644 examples/USER/atc/bar1d_two_temperature/Cu_ttm.mat delete mode 100644 examples/USER/atc/bar1d_two_temperature/bar1d_ttm.log delete mode 100644 examples/USER/atc/bar1d_two_temperature/gaussianIC_ttm.log delete mode 100644 examples/USER/atc/bar1d_two_temperature/in.bar1d_ttm delete mode 100644 examples/USER/atc/bar1d_two_temperature/in.gaussianIC_ttm delete mode 100644 examples/USER/atc/bar1d_two_temperature/in.no_atoms delete mode 100644 examples/USER/atc/bar1d_two_temperature/in.uniform_exchange delete mode 100644 examples/USER/atc/bar1d_two_temperature/in.uniform_heating delete mode 100644 examples/USER/atc/bar1d_two_temperature/no_atoms.log delete mode 100644 examples/USER/atc/bar1d_two_temperature/temp.init delete mode 100644 examples/USER/atc/bar1d_two_temperature/uniform_exchange.log delete mode 100644 examples/USER/atc/bar1d_two_temperature/uniform_exchange_init.data delete mode 100644 examples/USER/atc/bar1d_two_temperature/uniform_heating.log delete mode 100644 examples/USER/atc/bar1d_two_temperature/uniform_heating_init.data diff --git a/examples/USER/atc/bar1d_thermal/Ar_thermal.mat b/examples/USER/atc/bar1d_thermal/Ar_thermal.mat deleted file mode 100644 index 1d70742420..0000000000 --- a/examples/USER/atc/bar1d_thermal/Ar_thermal.mat +++ /dev/null @@ -1,11 +0,0 @@ -material Ar - heat_flux linear - conductivity .00000000168 - end -end - -material Ar2 - heat_flux linear - conductivity .00000000316 - end -end diff --git a/examples/USER/atc/bar1d_thermal/bar1d.log b/examples/USER/atc/bar1d_thermal/bar1d.log deleted file mode 100644 index 88f13d8b77..0000000000 --- a/examples/USER/atc/bar1d_thermal/bar1d.log +++ /dev/null @@ -1,286 +0,0 @@ -LAMMPS (7 Jul 2009) -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is intially 20 everywhere and the left boundary BC is fixed at 40. -# The result should show heat diffusing through the FEM to the MD and back out -# to the FEM on the right. Insufficient time is captured to reach the linear -# steady state, but heat crossing both boundaries should be observed. - - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 1 by 1 by 1 processor grid - 1440 atoms - 1440 velocities -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region simRegion block -12 12 -3 3 -3 3 - -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -1152 atoms in group internal -group ghost subtract all internal -288 atoms in group ghost - -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom - -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat - -# ID part keywords nx ny nz region -#fix_modify AtC fem create mesh 12 2 2 simRegion f p p -fix_modify AtC fem create mesh 12 1 1 simRegion f p p - -# specify atom types -#fix_modify AtC transfer internal type internal -fix_modify AtC transfer boundary type ghost - -# fix a temperature -fix_modify AtC transfer fix temperature all 20. - -# turn on thermostat -fix_modify AtC transfer thermal control rescale 10 - -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC transfer output bar1dfe 100 -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -compute_modify thermo_temp extra 864 -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 -Memory usage per processor = 8.7506 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 2.7 -2537.6764 -2606.3542 412.06718 20 20 - 200 5.5 -2584.8754 -2653.5532 412.06718 20 20 - 300 8.2 -2575.3126 -2643.9904 412.06718 20 20 - 400 11 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 10.9925 on 1 procs for 400 steps with 1440 atoms - -Pair time (%) = 4.30201 (39.1358) -Neigh time (%) = 1.867 (16.9842) -Comm time (%) = 0.0373757 (0.34001) -Outpt time (%) = 0.00606346 (0.0551598) -Other time (%) = 4.78008 (43.4848) - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5320 ave 5320 max 5320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 419459 ave 419459 max 419459 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 838918 ave 838918 max 838918 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 - -# change thermostat to hoover -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer thermal control hoover -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 10000.0 -fix_modify AtC transfer filter on -fix_modify AtC transfer internal_quadrature off - -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 40. -fix_modify AtC transfer fix temperature rbc 20. - -# initialize filter -#thermo 1 -run 100 -Memory usage per processor = 8.97948 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 400 0 -2573.4199 -2642.0977 274.71145 20 20 - 500 2.7 -2573.7738 -2643.7447 295.61002 20.376549 21.713472 -Loop time of 2.67287 on 1 procs for 100 steps with 1440 atoms - -Pair time (%) = 1.07427 (40.1917) -Neigh time (%) = 0.466434 (17.4507) -Comm time (%) = 0.00930166 (0.348003) -Outpt time (%) = 0.00103688 (0.0387928) -Other time (%) = 1.12183 (41.9709) - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5320 ave 5320 max 5320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 419059 ave 419059 max 419059 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 838118 ave 838118 max 838118 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 838118 -Ave neighs/atom = 582.026 -Neighbor list builds = 10 -Dangerous builds = 0 - -# set up output, should be before a "run" -fix_modify AtC transfer output bar1dFE 100 text - -# ouput command -#dump D1 all atom 1000 dump.bar1d -fix_modify AtC transfer atomic_output bar1dMD 100 - -# run with FE -reset_timestep 0 -thermo 100 -run 10000 -Memory usage per processor = 8.97948 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.7738 -2643.7447 295.61002 20.376549 21.713472 - 100 2.7 -2573.654 -2645.0562 298.997 20.793359 21.86901 - 200 5.4 -2574.0035 -2642.057 302.05784 19.818184 22.007349 - 300 8 -2573.5186 -2646.5507 304.88852 21.268004 22.143129 - 400 11 -2573.2662 -2641.032 307.48549 19.734394 22.262531 - 500 13 -2573.5673 -2644.7553 309.92162 20.730998 22.376015 - 600 16 -2572.9368 -2641.5818 312.18796 19.990452 22.483808 - 700 19 -2573.2457 -2642.9406 314.3431 20.296183 22.586025 - 800 21 -2573.215 -2642.7311 316.37915 20.244129 22.681635 - 900 24 -2572.7227 -2643.5215 318.29866 20.617655 22.772405 - 1000 27 -2572.411 -2644.5969 320.08215 21.021606 22.85772 - 1100 29 -2571.4099 -2642.08 321.74721 20.580181 22.940424 - 1200 32 -2570.5495 -2641.7296 323.29152 20.728698 23.01806 - 1300 35 -2570.2491 -2640.8115 324.79381 20.548784 23.09183 - 1400 37 -2570.159 -2641.2853 326.14846 20.713008 23.158731 - 1500 40 -2569.5061 -2642.2055 327.46482 21.171117 23.230527 - 1600 43 -2568.7522 -2639.5246 328.68994 20.609988 23.295442 - 1700 45 -2569.1809 -2642.0975 329.85636 21.234392 23.355365 - 1800 48 -2568.7484 -2643.2103 330.95066 21.684387 23.414458 - 1900 51 -2568.258 -2641.5017 332.02069 21.329638 23.476702 - 2000 54 -2568.192 -2641.4646 333.04827 21.338079 23.534077 - 2100 56 -2568.0746 -2639.9335 334.04476 20.926349 23.588633 - 2200 59 -2567.2717 -2642.2868 334.99014 21.84549 23.639739 - 2300 62 -2566.7209 -2639.9022 335.89195 21.311463 23.692327 - 2400 64 -2566.6054 -2638.8118 336.73569 21.02756 23.743177 - 2500 67 -2565.7629 -2639.6423 337.51835 21.514764 23.792702 - 2600 70 -2565.9251 -2642.5797 338.26277 22.322947 23.837067 - 2700 72 -2564.9995 -2640.0503 339.00006 21.855897 23.885327 - 2800 75 -2565.2468 -2638.033 339.72187 21.196396 23.929976 - 2900 78 -2565.0496 -2639.4905 340.4486 21.678289 23.975728 - 3000 80 -2565.1382 -2637.5132 341.15766 21.076651 24.018275 - 3100 83 -2564.4793 -2636.786 341.85076 21.056788 24.060818 - 3200 86 -2564.1799 -2637.5024 342.51347 21.352563 24.105465 - 3300 88 -2564.4531 -2641.3463 343.13584 22.392438 24.145599 - 3400 91 -2564.2323 -2641.0072 343.75483 22.357976 24.184764 - 3500 94 -2563.378 -2635.3819 344.36945 20.968577 24.22365 - 3600 96 -2563.5014 -2637.8324 345.00242 21.646292 24.265399 - 3700 99 -2563.4092 -2638.0479 345.63031 21.73589 24.302306 - 3800 1e+02 -2563.0307 -2637.5397 346.23705 21.698125 24.340069 - 3900 1e+02 -2562.1415 -2637.2704 346.79157 21.878655 24.379583 - 4000 1.1e+02 -2561.9968 -2637.3928 347.2934 21.956417 24.413166 - 4100 1.1e+02 -2560.7688 -2636.0902 347.76126 21.934696 24.449405 - 4200 1.1e+02 -2561.3033 -2638.2325 348.21187 22.402893 24.48165 - 4300 1.2e+02 -2560.9897 -2637.0909 348.67188 22.161792 24.517482 - 4400 1.2e+02 -2561.1676 -2638.5003 349.1221 22.52042 24.551399 - 4500 1.2e+02 -2560.4797 -2637.3716 349.57016 22.392068 24.58389 - 4600 1.2e+02 -2560.5787 -2637.0577 350.03085 22.2718 24.616821 - 4700 1.3e+02 -2560.9645 -2639.5114 350.46283 22.874034 24.648359 - 4800 1.3e+02 -2560.445 -2637.6681 350.93668 22.488484 24.682119 - 4900 1.3e+02 -2559.5243 -2635.9383 351.38797 22.252882 24.713605 - 5000 1.3e+02 -2559.4948 -2637.7238 351.82736 22.781448 24.746433 - 5100 1.4e+02 -2559.6822 -2636.169 352.25581 22.274077 24.77752 - 5200 1.4e+02 -2559.6398 -2637.3169 352.67163 22.620718 24.810244 - 5300 1.4e+02 -2558.6285 -2634.5293 353.06226 22.103426 24.836256 - 5400 1.4e+02 -2558.6394 -2637.9486 353.46662 23.096021 24.869663 - 5500 1.5e+02 -2558.1403 -2636.176 353.85792 22.725147 24.897758 - 5600 1.5e+02 -2558.0703 -2635.1367 354.27521 22.442874 24.929906 - 5700 1.5e+02 -2558.0656 -2636.7197 354.66462 22.905238 24.956168 - 5800 1.6e+02 -2557.3776 -2634.8266 355.06619 22.554271 24.987034 - 5900 1.6e+02 -2557.2526 -2635.9743 355.44501 22.924934 25.016353 - 6000 1.6e+02 -2557.3833 -2637.2292 355.80121 23.252296 25.043949 - 6100 1.6e+02 -2556.0263 -2633.5408 356.13412 22.573353 25.072447 - 6200 1.7e+02 -2555.7442 -2634.4378 356.46167 22.916748 25.100704 - 6300 1.7e+02 -2555.855 -2635.6231 356.75569 23.22965 25.127725 - 6400 1.7e+02 -2555.933 -2634.2031 357.04516 22.793407 25.152406 - 6500 1.7e+02 -2555.6529 -2635.6086 357.33016 23.28426 25.178081 - 6600 1.8e+02 -2554.8702 -2633.8043 357.60713 22.986754 25.203066 - 6700 1.8e+02 -2555.4594 -2637.4198 357.91044 23.868096 25.228913 - 6800 1.8e+02 -2555.1344 -2633.0306 358.23055 22.684511 25.254519 - 6900 1.8e+02 -2555.203 -2635.8935 358.56704 23.498239 25.281995 - 7000 1.9e+02 -2554.4151 -2634.9963 358.89735 23.466408 25.305952 - 7100 1.9e+02 -2555.5652 -2636.9959 359.27174 23.713819 25.334106 - 7200 1.9e+02 -2554.6218 -2632.7376 359.62885 22.748439 25.361455 - 7300 2e+02 -2553.7347 -2633.5173 359.96531 23.233845 25.386903 - 7400 2e+02 -2553.6833 -2632.7482 360.28731 23.024868 25.412373 - 7500 2e+02 -2554.1584 -2634.2224 360.62311 23.31579 25.437173 - 7600 2e+02 -2553.7146 -2636.4165 360.95078 24.084027 25.461273 - 7700 2.1e+02 -2553.0976 -2633.1652 361.2731 23.316874 25.488376 - 7800 2.1e+02 -2553.7234 -2633.641 361.58496 23.273177 25.51462 - 7900 2.1e+02 -2553.1572 -2635.2359 361.88331 23.902505 25.537243 - 8000 2.1e+02 -2553.0069 -2632.9284 362.20064 23.274304 25.562883 - 8100 2.2e+02 -2552.2172 -2632.9342 362.5047 23.505977 25.58597 - 8200 2.2e+02 -2552.6328 -2633.7047 362.84446 23.609337 25.610996 - 8300 2.2e+02 -2553.0514 -2636.536 363.15344 24.311943 25.634632 - 8400 2.3e+02 -2551.9163 -2634.5593 363.4457 24.066867 25.656569 - 8500 2.3e+02 -2551.1621 -2632.5819 363.73408 23.710645 25.680723 - 8600 2.3e+02 -2551.3228 -2631.8791 364.03489 23.459181 25.706041 - 8700 2.3e+02 -2551.3997 -2634.1928 364.32604 24.110586 25.728322 - 8800 2.4e+02 -2551.5524 -2635.9592 364.60259 24.58049 25.751881 - 8900 2.4e+02 -2550.9861 -2634.5125 364.87711 24.324098 25.772874 - 9000 2.4e+02 -2550.3983 -2630.9444 365.15409 23.456228 25.797098 - 9100 2.4e+02 -2550.2259 -2632.4851 365.42126 23.955067 25.819654 - 9200 2.5e+02 -2549.7275 -2633.251 365.67315 24.323271 25.84363 - 9300 2.5e+02 -2549.2312 -2632.0116 365.91463 24.106861 25.865763 - 9400 2.5e+02 -2549.1796 -2631.7916 366.12014 24.057833 25.884164 - 9500 2.5e+02 -2549.3237 -2632.8582 366.34704 24.326456 25.907195 - 9600 2.6e+02 -2548.7761 -2630.2005 366.56572 23.711991 25.926896 - 9700 2.6e+02 -2548.5538 -2631.9243 366.75569 24.278711 25.946464 - 9800 2.6e+02 -2548.3631 -2632.4881 366.94867 24.498431 25.965165 - 9900 2.7e+02 -2548.2213 -2631.2185 367.15325 24.169994 25.986899 - 10000 2.7e+02 -2547.7789 -2631.2241 367.37155 24.30047 26.007162 -Loop time of 267.8 on 1 procs for 10000 steps with 1440 atoms - -Pair time (%) = 107.528 (40.1525) -Neigh time (%) = 46.6868 (17.4335) -Comm time (%) = 0.952441 (0.355655) -Outpt time (%) = 0.106937 (0.0399319) -Other time (%) = 112.525 (42.0184) - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5320 ave 5320 max 5320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 419294 ave 419294 max 419294 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 838588 ave 838588 max 838588 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 838588 -Ave neighs/atom = 582.353 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_thermal/bar1d_flux.log b/examples/USER/atc/bar1d_thermal/bar1d_flux.log deleted file mode 100644 index 4b818370f0..0000000000 --- a/examples/USER/atc/bar1d_thermal/bar1d_flux.log +++ /dev/null @@ -1,334 +0,0 @@ -LAMMPS (7 Jul 2009) -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is intially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -#echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 1 by 1 by 1 processor grid - 1440 atoms - 1440 velocities -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region simRegion block -12 12 -3 3 -3 3 - -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -1152 atoms in group internal -group ghost subtract all internal -288 atoms in group ghost - -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom - -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -#write_restart tinit.dat - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat - -# ID part keywords nx ny nz region -#fix_modify AtC fem create mesh 12 2 2 simRegion f p p -fix_modify AtC fem create mesh 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -12 12 -12 12 in -fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 outward - -# specify atom types -#fix_modify AtC transfer internal type internal -fix_modify AtC transfer boundary type ghost - -# fix a temperature -fix_modify AtC transfer fix temperature all 20. -#fix_modify AtC transfer fix temperature all linear 0 0 0 -0.154 0 0 30. - -# turn on thermostat -fix_modify AtC transfer thermal control rescale 10 - -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -compute_modify thermo_temp extra 864 -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g - -# equilibrate MD field -#fix_modify AtC transfer output bar1dfe_flux_init 100 -timestep 5 -thermo 10 -run 400 -Memory usage per processor = 8.7506 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 10 0.28 -2626.7498 -2695.4276 412.06718 20 20 - 20 0.56 -2600.7022 -2669.38 412.06718 20 20 - 30 0.84 -2570.0142 -2638.6921 412.06718 20 20 - 40 1.1 -2548.1494 -2616.8273 412.06718 20 20 - 50 1.4 -2541.6409 -2610.3188 412.06718 20 20 - 60 1.7 -2539.3355 -2608.0134 412.06718 20 20 - 70 2 -2534.3684 -2603.0463 412.06718 20 20 - 80 2.2 -2530.2415 -2598.9194 412.06718 20 20 - 90 2.5 -2531.3411 -2600.019 412.06718 20 20 - 100 2.8 -2537.6764 -2606.3542 412.06718 20 20 - 110 3.1 -2546.506 -2615.1838 412.06718 20 20 - 120 3.4 -2555.0937 -2623.7716 412.06718 20 20 - 130 3.6 -2562.4178 -2631.0957 412.06718 20 20 - 140 3.9 -2568.7827 -2637.4606 412.06718 20 20 - 150 4.2 -2574.6292 -2643.307 412.06718 20 20 - 160 4.5 -2579.7542 -2648.432 412.06718 20 20 - 170 4.8 -2583.6629 -2652.3408 412.06718 20 20 - 180 5 -2585.9113 -2654.5892 412.06718 20 20 - 190 5.3 -2586.1786 -2654.8565 412.06718 20 20 - 200 5.6 -2584.8754 -2653.5532 412.06718 20 20 - 210 5.9 -2582.8956 -2651.5734 412.06718 20 20 - 220 6.2 -2580.6882 -2649.366 412.06718 20 20 - 230 6.5 -2578.24 -2646.9179 412.06718 20 20 - 240 6.7 -2575.9058 -2644.5836 412.06718 20 20 - 250 7 -2574.2875 -2642.9654 412.06718 20 20 - 260 7.3 -2573.8273 -2642.5052 412.06718 20 20 - 270 7.6 -2574.3017 -2642.9796 412.06718 20 20 - 280 7.8 -2574.7059 -2643.3838 412.06718 20 20 - 290 8.1 -2574.7745 -2643.4524 412.06718 20 20 - 300 8.4 -2575.3126 -2643.9904 412.06718 20 20 - 310 8.7 -2576.5002 -2645.178 412.06718 20 20 - 320 9 -2577.7411 -2646.419 412.06718 20 20 - 330 9.3 -2578.2283 -2646.9061 412.06718 20 20 - 340 9.5 -2577.7485 -2646.4263 412.06718 20 20 - 350 9.8 -2576.9631 -2645.6409 412.06718 20 20 - 360 10 -2576.0309 -2644.7088 412.06718 20 20 - 370 10 -2574.9309 -2643.6088 412.06718 20 20 - 380 11 -2573.7943 -2642.4721 412.06718 20 20 - 390 11 -2573.0353 -2641.7132 412.06718 20 20 - 400 11 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 11.2102 on 1 procs for 400 steps with 1440 atoms - -Pair time (%) = 4.45575 (39.7474) -Neigh time (%) = 1.86555 (16.6416) -Comm time (%) = 0.0379353 (0.338401) -Outpt time (%) = 0.0610819 (0.54488) -Other time (%) = 4.78984 (42.7277) - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5320 ave 5320 max 5320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 419459 ave 419459 max 419459 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 838918 ave 838918 max 838918 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 - - -# change thermostat to hoover -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer thermal control flux faceset obndy -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 10000.0 -fix_modify AtC transfer filter on - -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 40. -fix_modify AtC transfer fix temperature rbc 20. - -# initialize filter -run 100 -Memory usage per processor = 8.97948 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 410 0.3 -2573.399 -2643.8456 429.61396 20.515068 21.555366 - 420 0.6 -2573.4225 -2646.1086 430.028 21.16726 21.573916 - 430 0.91 -2573.4498 -2647.2056 430.455 21.478791 21.593046 - 440 1.2 -2573.4565 -2646.2695 430.87731 21.204227 21.611967 - 450 1.5 -2573.4725 -2644.3172 431.27891 20.631017 21.62996 - 460 1.8 -2573.4862 -2643.0051 431.65927 20.244924 21.647001 - 470 2.1 -2573.4906 -2642.6175 432.02801 20.130768 21.663521 - 480 2.4 -2573.5014 -2642.5644 432.3911 20.112138 21.679788 - 490 2.7 -2573.5132 -2642.9216 432.75177 20.212768 21.695947 - 500 3 -2573.5326 -2643.6695 433.11495 20.424906 21.712218 -Loop time of 3.0217 on 1 procs for 100 steps with 1440 atoms - -Pair time (%) = 1.11102 (36.7679) -Neigh time (%) = 0.465189 (15.3949) -Comm time (%) = 0.0091815 (0.303852) -Outpt time (%) = 0.0152943 (0.506148) -Other time (%) = 1.42102 (47.0272) - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5320 ave 5320 max 5320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 419046 ave 419046 max 419046 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 838092 ave 838092 max 838092 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 838092 -Ave neighs/atom = 582.008 -Neighbor list builds = 10 -Dangerous builds = 0 - -# set up output, should be before a "run" -fix_modify AtC transfer output bar1d_fluxFE 100 text - -# ouput command -#dump D1 all atom 1000 dump.bar1d -fix_modify AtC transfer atomic_output bar1d_fluxMD 100 - -# run with FE -reset_timestep 0 -thermo 100 -run 10000 -Memory usage per processor = 8.97948 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.5326 -2643.6695 433.11495 20.424906 21.712218 - 100 3 -2573.4996 -2644.68 436.56595 20.728783 21.866831 - 200 6 -2573.6452 -2641.8181 439.65242 19.852963 22.005112 - 300 8.9 -2573.7003 -2646.4622 442.67272 21.189339 22.140428 - 400 12 -2573.8123 -2641.5274 445.34109 19.719609 22.259977 - 500 15 -2573.523 -2644.2791 447.87899 20.605203 22.373681 - 600 18 -2573.5066 -2641.7526 450.30082 19.874234 22.482184 - 700 21 -2573.1755 -2642.9899 452.59197 20.330998 22.584833 - 800 24 -2572.7532 -2642.4538 454.74808 20.297842 22.681431 - 900 27 -2572.4242 -2643.2186 456.80456 20.616377 22.773566 - 1000 30 -2572.1111 -2644.2513 458.77119 21.008267 22.861675 - 1100 33 -2571.8664 -2642.2676 460.69037 20.501859 22.947659 - 1200 36 -2571.6698 -2642.4072 462.52036 20.599778 23.029647 - 1300 39 -2571.1188 -2640.8357 464.26327 20.302568 23.107733 - 1400 42 -2570.6841 -2642.0319 465.90618 20.777507 23.181339 - 1500 45 -2570.3755 -2642.5393 467.64779 21.015167 23.259367 - 1600 48 -2570.1086 -2640.3963 469.24937 20.468802 23.331122 - 1700 51 -2569.7084 -2642.3964 470.76324 21.167807 23.398946 - 1800 53 -2569.2903 -2643.213 472.26485 21.527379 23.466222 - 1900 56 -2568.8699 -2641.4957 473.83022 21.149691 23.536354 - 2000 59 -2568.3377 -2641.3608 475.30209 21.265411 23.602297 - 2100 62 -2567.6236 -2639.3792 476.69625 20.896274 23.664759 - 2200 65 -2566.8936 -2642.0946 478.02908 21.899656 23.724472 - 2300 68 -2566.4627 -2640.2742 479.41262 21.494985 23.786458 - 2400 71 -2566.0253 -2638.6268 480.76007 21.142611 23.846827 - 2500 74 -2565.8021 -2639.6421 482.09822 21.503291 23.906779 - 2600 77 -2565.2093 -2642.2012 483.3378 22.421166 23.962315 - 2700 80 -2564.6901 -2639.8567 484.63598 21.889625 24.020477 - 2800 83 -2564.0658 -2636.9481 485.8689 21.22441 24.075714 - 2900 86 -2563.3168 -2639.3155 487.10404 22.131928 24.131051 - 3000 89 -2562.6825 -2635.5318 488.27527 21.214781 24.183525 - 3100 92 -2562.1212 -2635.4426 489.43761 21.352279 24.2356 - 3200 95 -2561.6126 -2636.3019 490.64892 21.750607 24.28987 - 3300 98 -2561.1335 -2639.0741 491.78462 22.697438 24.340752 - 3400 1e+02 -2560.4828 -2638.3251 492.87662 22.66881 24.389676 - 3500 1e+02 -2559.8843 -2635.4238 493.96107 21.998211 24.438262 - 3600 1.1e+02 -2559.2443 -2634.7161 495.09564 21.97848 24.489093 - 3700 1.1e+02 -2558.5654 -2636.1565 496.14063 22.595663 24.535911 - 3800 1.1e+02 -2558.0214 -2636.7671 497.17918 22.931888 24.58244 - 3900 1.2e+02 -2557.9398 -2634.982 498.30063 22.435836 24.632684 - 4000 1.2e+02 -2557.8749 -2635.5655 499.26966 22.624655 24.676098 - 4100 1.2e+02 -2557.8331 -2635.3677 500.27412 22.579214 24.721101 - 4200 1.2e+02 -2557.6329 -2635.9432 501.25564 22.805115 24.765075 - 4300 1.3e+02 -2557.4707 -2636.512 502.24607 23.017987 24.809448 - 4400 1.3e+02 -2557.3019 -2632.8823 503.29942 22.010137 24.856641 - 4500 1.3e+02 -2556.8882 -2633.5726 504.19269 22.331634 24.896661 - 4600 1.4e+02 -2556.5255 -2637.0121 505.14884 23.438878 24.939499 - 4700 1.4e+02 -2556.1965 -2636.3657 506.12562 23.346446 24.983261 - 4800 1.4e+02 -2555.728 -2636.154 507.0392 23.421248 25.024191 - 4900 1.5e+02 -2555.3573 -2634.8572 507.93584 23.151538 25.064363 - 5000 1.5e+02 -2554.8839 -2635.3615 508.86307 23.436248 25.105905 - 5100 1.5e+02 -2554.5001 -2632.2863 509.79029 22.652461 25.147447 - 5200 1.5e+02 -2554.2786 -2635.3015 510.67821 23.595069 25.187227 - 5300 1.6e+02 -2554.1208 -2633.4672 511.56223 23.106822 25.226833 - 5400 1.6e+02 -2553.8571 -2632.9509 512.411 23.033282 25.26486 - 5500 1.6e+02 -2553.4771 -2633.4831 513.27749 23.29891 25.303681 - 5600 1.7e+02 -2552.995 -2634.0399 514.08357 23.601475 25.339795 - 5700 1.7e+02 -2552.6786 -2632.23 514.99251 23.166531 25.380517 - 5800 1.7e+02 -2552.1989 -2634.2926 515.83523 23.906877 25.418273 - 5900 1.8e+02 -2551.9275 -2633.7331 516.69181 23.822967 25.45665 - 6000 1.8e+02 -2551.5879 -2633.4709 517.50304 23.845533 25.492995 - 6100 1.8e+02 -2551.1096 -2633.3576 518.27013 23.951824 25.527362 - 6200 1.8e+02 -2550.6066 -2634.4431 519.07898 24.414427 25.5636 - 6300 1.9e+02 -2550.1427 -2633.9705 519.85788 24.411888 25.598497 - 6400 1.9e+02 -2549.6148 -2630.7643 520.70201 23.631931 25.636316 - 6500 1.9e+02 -2549.2143 -2629.4555 521.48165 23.3674 25.671246 - 6600 2e+02 -2548.823 -2629.4952 522.21153 23.492935 25.703946 - 6700 2e+02 -2548.6124 -2631.6154 523.03499 24.171693 25.740839 - 6800 2e+02 -2548.314 -2627.4378 523.72811 23.041997 25.771892 - 6900 2e+02 -2548.0996 -2632.112 524.53399 24.465645 25.807997 - 7000 2.1e+02 -2547.8468 -2630.457 525.24887 24.057291 25.840026 - 7100 2.1e+02 -2547.5093 -2630.8501 526.01815 24.27005 25.874491 - 7200 2.1e+02 -2547.1919 -2630.0362 526.75581 24.125462 25.90754 - 7300 2.2e+02 -2546.8056 -2631.0682 527.4846 24.538524 25.940191 - 7400 2.2e+02 -2546.541 -2632.4362 528.24198 25.01394 25.974124 - 7500 2.2e+02 -2546.1286 -2629.6863 528.94188 24.33324 26.005481 - 7600 2.3e+02 -2545.959 -2629.3922 529.57701 24.296979 26.033936 - 7700 2.3e+02 -2546.0743 -2629.693 530.30436 24.351001 26.066523 - 7800 2.3e+02 -2546.1431 -2631.6521 530.98889 24.901471 26.097191 - 7900 2.3e+02 -2546.1056 -2629.3749 531.66127 24.249239 26.127315 - 8000 2.4e+02 -2546.0454 -2630.0836 532.37925 24.473159 26.159482 - 8100 2.4e+02 -2545.9725 -2630.5976 533.05102 24.644071 26.18958 - 8200 2.4e+02 -2545.5772 -2629.4844 533.65121 24.435002 26.216469 - 8300 2.5e+02 -2545.5178 -2631.6842 534.43183 25.092927 26.251443 - 8400 2.5e+02 -2545.3432 -2629.5904 535.02156 24.534025 26.277864 - 8500 2.5e+02 -2545.2097 -2631.2853 535.66213 25.06648 26.306563 - 8600 2.6e+02 -2544.9173 -2629.2314 536.3311 24.553498 26.336535 - 8700 2.6e+02 -2544.5414 -2628.3855 536.99695 24.416625 26.366366 - 8800 2.6e+02 -2543.8563 -2629.5985 537.57029 24.969392 26.392053 - 8900 2.6e+02 -2543.2906 -2628.292 538.33031 24.753655 26.426103 - 9000 2.7e+02 -2542.5357 -2627.1708 538.87931 24.64698 26.4507 - 9100 2.7e+02 -2542.1926 -2627.894 539.53269 24.957511 26.479973 - 9200 2.7e+02 -2542.0567 -2627.6595 540.14474 24.928803 26.507394 - 9300 2.8e+02 -2542.1288 -2626.8786 540.80469 24.680402 26.536961 - 9400 2.8e+02 -2541.8301 -2627.2829 541.36001 24.885088 26.561841 - 9500 2.8e+02 -2541.6773 -2628.1451 541.99633 25.180691 26.590349 - 9600 2.9e+02 -2541.3762 -2629.589 542.51985 25.688852 26.613804 - 9700 2.9e+02 -2541.0314 -2625.3135 543.15786 24.544177 26.642389 - 9800 2.9e+02 -2540.6298 -2625.8733 543.76425 24.824163 26.669556 - 9900 2.9e+02 -2540.2376 -2628.1266 544.31076 25.594543 26.694041 - 10000 3e+02 -2540.0111 -2625.9159 544.89126 25.016719 26.720049 -Loop time of 297.023 on 1 procs for 10000 steps with 1440 atoms - -Pair time (%) = 107.376 (36.1506) -Neigh time (%) = 46.5622 (15.6763) -Comm time (%) = 0.924362 (0.311209) -Outpt time (%) = 0.154094 (0.0518793) -Other time (%) = 142.007 (47.81) - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 5320 ave 5320 max 5320 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 419203 ave 419203 max 419203 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 838406 ave 838406 max 838406 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 838406 -Ave neighs/atom = 582.226 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_thermal/in.bar1d b/examples/USER/atc/bar1d_thermal/in.bar1d deleted file mode 100644 index 58cbd7b415..0000000000 --- a/examples/USER/atc/bar1d_thermal/in.bar1d +++ /dev/null @@ -1,100 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is intially 20 everywhere and the left boundary BC is fixed at 40. -# The result should show heat diffusing through the FEM to the MD and back out -# to the FEM on the right. Insufficient time is captured to reach the linear -# steady state, but heat crossing both boundaries should be observed. - - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 - -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal - -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom - -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat - -# ID part keywords nx ny nz region -#fix_modify AtC fem create mesh 12 2 2 simRegion f p p -fix_modify AtC fem create mesh 12 1 1 simRegion f p p - -# specify atom types -#fix_modify AtC transfer internal type internal -fix_modify AtC transfer boundary type ghost - -# fix a temperature -fix_modify AtC transfer fix temperature all 20. - -# turn on thermostat -fix_modify AtC transfer thermal control rescale 10 - -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC transfer output bar1dfe 100 -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 - -# change thermostat to hoover -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer thermal control hoover -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 10000.0 -fix_modify AtC transfer filter on -fix_modify AtC transfer internal_quadrature off - -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 40. -fix_modify AtC transfer fix temperature rbc 20. - -# initialize filter -#thermo 1 -run 100 - -# set up output, should be before a "run" -fix_modify AtC transfer output bar1dFE 100 text - -# ouput command -#dump D1 all atom 1000 dump.bar1d -fix_modify AtC transfer atomic_output bar1dMD 100 - -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/USER/atc/bar1d_thermal/in.bar1d_flux b/examples/USER/atc/bar1d_thermal/in.bar1d_flux deleted file mode 100644 index 5b16fcfcb2..0000000000 --- a/examples/USER/atc/bar1d_thermal/in.bar1d_flux +++ /dev/null @@ -1,103 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is intially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -#echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 - -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal - -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom - -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -#write_restart tinit.dat - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat - -# ID part keywords nx ny nz region -#fix_modify AtC fem create mesh 12 2 2 simRegion f p p -fix_modify AtC fem create mesh 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -12 12 -12 12 in -fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 outward - -# specify atom types -#fix_modify AtC transfer internal type internal -fix_modify AtC transfer boundary type ghost - -# fix a temperature -fix_modify AtC transfer fix temperature all 20. -#fix_modify AtC transfer fix temperature all linear 0 0 0 -0.154 0 0 30. - -# turn on thermostat -fix_modify AtC transfer thermal control rescale 10 - -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g - -# equilibrate MD field -#fix_modify AtC transfer output bar1dfe_flux_init 100 -timestep 5 -thermo 10 -run 400 - - -# change thermostat to hoover -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer thermal control flux faceset obndy -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 10000.0 -fix_modify AtC transfer filter on - -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 40. -fix_modify AtC transfer fix temperature rbc 20. - -# initialize filter -run 100 - -# set up output, should be before a "run" -fix_modify AtC transfer output bar1d_fluxFE 100 text - -# ouput command -#dump D1 all atom 1000 dump.bar1d -fix_modify AtC transfer atomic_output bar1d_fluxMD 100 - -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/USER/atc/bar1d_thermal/in.bar1d_frac_step b/examples/USER/atc/bar1d_thermal/in.bar1d_frac_step deleted file mode 100644 index e602f4ad03..0000000000 --- a/examples/USER/atc/bar1d_thermal/in.bar1d_frac_step +++ /dev/null @@ -1,112 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is intially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. - - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 - -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal - -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom - -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat - -# ID part keywords nx ny nz region -#fix_modify AtC fem create mesh 12 2 2 simRegion f p p -fix_modify AtC fem create mesh 4 1 1 mdInternal f p p -#fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -12 12 -12 12 in -#fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 outward - -# specify atom types -#fix_modify AtC transfer internal type internal -#fix_modify AtC transfer boundary type ghost - -# fix a temperature -fix_modify AtC transfer fix temperature all 20. - -# turn on thermostat -fix_modify AtC transfer thermal control rescale 10 - -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC transfer output bar1dfe 100 -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 - -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -4.1 -3.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 3.9 4.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 40. -fix_modify AtC transfer fix temperature rbc 20. - -# initialize filter -#timestep 0.5 -#fix_modify AtC transfer output bar1d_frac_stepFE 1 -#thermo 1 -run 400 - -# change thermostat to hoover -fix_modify AtC transfer pmfc -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer fix temperature lbc 40. -fix_modify AtC transfer fix temperature rbc 20. -# fix_modify AtC transfer thermal control none -#fix_modify AtC transfer thermal control hoover -fix_modify AtC transfer thermal control flux no_boundary -# #fix_modify AtC transfer thermal control flux interpolate -# #fix_modify AtC transfer thermal control flux faceset obndy -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 10000.0 -#fix_modify AtC transfer filter on -fix_modify AtC transfer internal_quadrature off -# #fix_modify AtC transfer localized_lambda on - -# set up output, should be before a "run" -fix_modify AtC transfer output bar1d_frac_stepFE 100 text - -# ouput command -#dump D1 all atom 1000 dump.bar1d -fix_modify AtC transfer atomic_output bar1d_frac_stepMD 100 - -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/USER/atc/bar1d_thermal/temp.init b/examples/USER/atc/bar1d_thermal/temp.init deleted file mode 100644 index afa13e286a..0000000000 --- a/examples/USER/atc/bar1d_thermal/temp.init +++ /dev/null @@ -1,2903 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -1440 atoms - -1 atom types - --27.025 27.025 xlo xhi --16.215 16.215 ylo yhi --16.215 16.215 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 -25.6738 -14.8638 -14.8638 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-0.000909153 0.000137656 0.0015467 -1419 -0.000189693 0.000902892 -0.000165128 -1420 0.00134112 -2.78046e-05 -0.000698001 -1421 0.000417617 0.000699191 0.000692644 -1422 -0.000502475 -0.00116259 -0.000554119 -1423 0.000216985 -0.000397352 0.000884447 -1424 -0.0014026 -0.00132805 0.000351574 -1425 -0.000726507 0.00138673 0.000469409 -1426 -0.000339822 0.00114356 -0.000286699 -1427 -0.000390301 0.000203338 -0.000320098 -1428 0.00060367 -0.000640514 0.000128339 -1429 -0.000319829 8.64815e-05 0.00151898 -1430 6.68562e-05 -0.00015668 0.000762876 -1431 1.63775e-05 -0.00109691 0.000729477 -1432 0.00101035 0.00120963 0.00117791 -1433 -0.000927115 0.000687172 0.000314439 -1434 -0.00054043 0.00044401 -0.000441669 -1435 0.00017903 0.00120925 0.000996897 -1436 0.000403062 -0.00134007 -2.66312e-05 -1437 0 0 0 -1438 0 0 0 -1439 0 0 0 -1440 0 0 0 diff --git a/examples/USER/atc/bar1d_two_temperature/Ar_ttm.mat b/examples/USER/atc/bar1d_two_temperature/Ar_ttm.mat deleted file mode 100644 index 179e2e7d93..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/Ar_ttm.mat +++ /dev/null @@ -1,35 +0,0 @@ -material Ar -heat_capacity constant -capacity 0.000000063363 -end -electron_heat_capacity constant -capacity 0.000000063363 -end -heat_flux linear -conductivity 0.0000000030111 -end -electron_heat_flux linear -conductivity 0.0000000030111 -end -electron_phonon_exchange linear -coefficient 0.00000000001 -end -end - -material Null -heat_capacity constant -capacity 1.0 -end -electron_heat_capacity constant -capacity 1.0 -end -heat_flux linear -conductivity 0.0 -end -electron_heat_flux linear -conductivity 0.0 -end -electron_phonon_exchange linear -coefficient 0.0 -end -end diff --git a/examples/USER/atc/bar1d_two_temperature/Cu_ttm.mat b/examples/USER/atc/bar1d_two_temperature/Cu_ttm.mat deleted file mode 100644 index b52a839a82..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/Cu_ttm.mat +++ /dev/null @@ -1,17 +0,0 @@ -material Cu -heat_capacity constant -capacity 0.211977459280654 -end -heat_flux linear -conductivity 67.4479848 -end -electron_heat_flux linear -conductivity 441.362750535 -end -electron_heat_capacity constant -capacity 0.005817388689 -end -electron_phonon_exchange linear -coefficient 0.0156575679 -end -end diff --git a/examples/USER/atc/bar1d_two_temperature/bar1d_ttm.log b/examples/USER/atc/bar1d_two_temperature/bar1d_ttm.log deleted file mode 100644 index 27f4d5d275..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/bar1d_ttm.log +++ /dev/null @@ -1,537 +0,0 @@ -LAMMPS (7 Jul 2009) -# in this example the electron temperature on the left is ramped up in time -# and held fixed on the right. the phonon temperature is free on the left -# and fixed and consistent with the electron temperature on the right. -# this mimics some simplified pumped system -# also a volume source is added to mimic Joule heating - -#echo both - -# units -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 1 by 1 by 1 processor grid - 3456 atoms - 3456 velocities -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region feRegion block -14 14 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - -# NOTE: don't define ghosts if they are outside the feRegion -group internal region mdInternal -2880 atoms in group internal -group ghost subtract all internal -576 atoms in group ghost - -# create atoms -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# timestep & neighboring -timestep 5.0 -thermo 10 -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 14 1 1 feRegion f p p - -# specify atom types for the atc fix -#fix_modify AtC transfer internal type internal -fix_modify AtC transfer boundary type ghost - -# fix initial temperatures -#if !{restart} -#velocity internal create 40 87287 mom yes loop geom -#endif -fix_modify AtC transfer initial temperature all 20 -fix_modify AtC transfer fix temperature all 20 -fix_modify AtC transfer initial electron_temperature all 20 -fix_modify AtC transfer fix electron_temperature all 20 - -# equilibrate MD field with rescale -fix_modify AtC extrinsic exchange off -fix_modify AtC transfer thermal control rescale 10 -#if !{restart} -#run 1000 -#endif - -# change thermostat -fix_modify AtC extrinsic exchange on -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer unfix electron_temperature all -# note does not handle "inf"s -#fix_modify AtC mesh create_faceset bndy -8 8 inf inf inf inf -fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10 -fix_modify AtC transfer thermal control flux faceset bndy -# .. this controls the time filtering .... -#fix_modify AtC transfer filter scale 500.0 - -# add nodesets & boundary temperature controls -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -# NOTE create_nodeset doesn't handle "inf" -fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -6 6 -6 6 -fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -6 6 -6 6 -fix_modify AtC transfer fix electron_temperature lbc 40. -fix_modify AtC transfer fix electron_temperature rbc 20. -fix_modify AtC transfer fix temperature rbc 20. -#fix_modify AtC transfer source electron_temperature all 0.0015 -fix_modify AtC transfer source electron_temperature all 9.50445e-11 - - -# output filename frequency [text output] -fix_modify AtC transfer output bar1d_ttmFE 100 text - -# run transient to steady state -thermo 10 -reset_timestep 0 -run 4000 -Memory usage per processor = 20.4457 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 16.671491 -6505.7593 0 -6334.0647 -1236.2423 - 10 16.651705 -6505.5537 0 -6334.0628 -1236.063 - 20 16.530158 -6504.2726 0 -6334.0335 -1232.9374 - 30 16.484745 -6503.7602 0 -6333.9888 -1231.0691 - 40 16.543953 -6504.3215 0 -6333.9403 -1231.4891 - 50 16.594988 -6504.7418 0 -6333.835 -1231.8556 - 60 16.569044 -6504.3689 0 -6333.7293 -1230.7731 - 70 16.505629 -6503.6163 0 -6333.6298 -1229.1909 - 80 16.499955 -6503.4447 0 -6333.5166 -1229.1002 - 90 16.523227 -6503.6042 0 -6333.4365 -1229.6937 - 100 16.508157 -6503.3717 0 -6333.3591 -1229.2842 - 110 16.515733 -6503.374 0 -6333.2834 -1229.1993 - 120 16.568236 -6503.8632 0 -6333.2319 -1230.0834 - 130 16.554884 -6503.675 0 -6333.1812 -1229.6144 - 140 16.473429 -6502.736 0 -6333.0811 -1227.7486 - 150 16.469794 -6502.5514 0 -6332.934 -1227.607 - 160 16.579831 -6503.5343 0 -6332.7836 -1229.6567 - 170 16.624378 -6503.8396 0 -6332.6301 -1229.6114 - 180 16.501732 -6502.377 0 -6332.4306 -1225.3556 - 190 16.388366 -6500.9672 0 -6332.1884 -1221.4971 - 200 16.484582 -6501.7504 0 -6331.9806 -1223.1577 - 210 16.699214 -6503.7792 0 -6331.799 -1228.2052 - 220 16.791874 -6504.548 0 -6331.6136 -1230.5561 - 230 16.748075 -6503.9202 0 -6331.4368 -1229.213 - 240 16.665833 -6502.8491 0 -6331.2127 -1226.4072 - 250 16.621232 -6502.1717 0 -6330.9946 -1224.5041 - 260 16.658091 -6502.3535 0 -6330.7969 -1224.89 - 270 16.739152 -6502.9658 0 -6330.5744 -1226.6051 - 280 16.804835 -6503.4492 0 -6330.3813 -1227.9296 - 290 16.798717 -6503.126 0 -6330.121 -1227.0917 - 300 16.696278 -6501.8014 0 -6329.8514 -1223.5739 - 310 16.591095 -6500.3987 0 -6329.532 -1219.6969 - 320 16.562079 -6499.7687 0 -6329.2009 -1217.6605 - 330 16.629333 -6500.1646 0 -6328.9041 -1218.1376 - 340 16.735568 -6500.9667 0 -6328.6121 -1219.8673 - 350 16.848974 -6501.8919 0 -6328.3694 -1222.1931 - 360 16.98713 -6503.0922 0 -6328.1469 -1225.3572 - 370 17.06977 -6503.7257 0 -6327.9293 -1227.2193 - 380 16.971691 -6502.4327 0 -6327.6463 -1224.4904 - 390 16.743361 -6499.7176 0 -6327.2828 -1218.0682 - 400 16.574649 -6497.518 0 -6326.8207 -1212.3628 - 410 16.56711 -6496.9847 0 -6326.3651 -1210.1976 - 420 16.671542 -6497.6307 0 -6325.9355 -1210.9062 - 430 16.808348 -6498.617 0 -6325.5129 -1212.8599 - 440 16.918663 -6499.3855 0 -6325.1453 -1214.7492 - 450 16.998348 -6499.8258 0 -6324.7649 -1216.1894 - 460 17.101907 -6500.4972 0 -6324.3698 -1217.98 - 470 17.199306 -6501.0962 0 -6323.9657 -1219.0689 - 480 17.133501 -6500.0357 0 -6323.5829 -1216.0406 - 490 16.939851 -6497.6902 0 -6323.2317 -1210.2749 - 500 16.919105 -6497.0735 0 -6322.8287 -1209.1143 - 510 17.178498 -6499.3244 0 -6322.4083 -1215.1868 - 520 17.48021 -6502.0287 0 -6322.0053 -1222.3728 - 530 17.559531 -6502.438 0 -6321.5977 -1223.4739 - 540 17.38932 -6500.2923 0 -6321.2049 -1217.4934 - 550 17.142234 -6497.3094 0 -6320.7667 -1209.0997 - 560 17.01647 -6495.5092 0 -6320.2617 -1204.0898 - 570 17.150938 -6496.3914 0 -6319.7591 -1206.2366 - 580 17.393162 -6498.4183 0 -6319.2914 -1211.65 - 590 17.504817 -6499.1265 0 -6318.8497 -1213.8141 - 600 17.500349 -6498.6418 0 -6318.411 -1212.1111 - 610 17.406024 -6497.2206 0 -6317.9612 -1207.3661 - 620 17.220843 -6494.8037 0 -6317.4514 -1200.5909 - 630 17.102363 -6493.032 0 -6316.8999 -1196.203 - 640 17.148333 -6492.9097 0 -6316.3042 -1196.5894 - 650 17.311596 -6493.9994 0 -6315.7125 -1200.1099 - 660 17.48294 -6495.2118 0 -6315.1602 -1203.3122 - 670 17.519633 -6495.0681 0 -6314.6387 -1202.4983 - 680 17.457125 -6493.9797 0 -6314.194 -1198.8656 - 690 17.470863 -6493.6507 0 -6313.7235 -1197.0165 - 700 17.576148 -6494.2454 0 -6313.2339 -1197.8281 - 710 17.697902 -6495.025 0 -6312.7596 -1199.4344 - 720 17.743065 -6494.9543 0 -6312.2238 -1199.2455 - 730 17.699788 -6493.9456 0 -6311.6608 -1196.7949 - 740 17.627877 -6492.6298 0 -6311.0856 -1193.4101 - 750 17.550154 -6491.244 0 -6310.5002 -1189.7954 - 760 17.539095 -6490.5769 0 -6309.947 -1187.8995 - 770 17.673363 -6491.4351 0 -6309.4225 -1189.7523 - 780 17.882147 -6493.062 0 -6308.8991 -1193.7188 - 790 18.00966 -6493.8707 0 -6308.3947 -1195.8005 - 800 17.980583 -6493.0714 0 -6307.8948 -1193.6851 - 810 17.825824 -6490.9588 0 -6307.376 -1188.1017 - 820 17.692317 -6489.0401 0 -6306.8322 -1183.0295 - 830 17.710419 -6488.6573 0 -6306.2631 -1181.9387 - 840 17.808262 -6489.0855 0 -6305.6836 -1183.0468 - 850 17.829578 -6488.7143 0 -6305.0928 -1182.1899 - 860 17.771342 -6487.5008 0 -6304.4791 -1179.1217 - 870 17.820295 -6487.3695 0 -6303.8436 -1178.575 - 880 18.063537 -6489.2637 0 -6303.2327 -1183.0663 - 890 18.369284 -6491.8496 0 -6302.6699 -1189.4275 - 900 18.525872 -6492.9961 0 -6302.2037 -1192.342 - 910 18.472235 -6492.0343 0 -6301.7943 -1190.0811 - 920 18.372321 -6490.5617 0 -6301.3507 -1186.1654 - 930 18.288123 -6489.2163 0 -6300.8724 -1181.9829 - 940 18.096622 -6486.6631 0 -6300.2914 -1174.8569 - 950 17.882153 -6483.7861 0 -6299.6232 -1167.0973 - 960 17.867323 -6482.9268 0 -6298.9166 -1164.4853 - 970 18.09915 -6484.6345 0 -6298.2368 -1168.6545 - 980 18.443545 -6487.5728 0 -6297.6283 -1176.2602 - 990 18.703733 -6489.7042 0 -6297.0801 -1181.8804 - 1000 18.753218 -6489.6818 0 -6296.548 -1181.8673 - 1010 18.610779 -6487.6703 0 -6296.0035 -1176.534 - 1020 18.39336 -6484.8445 0 -6295.4168 -1168.9352 - 1030 18.247821 -6482.6945 0 -6294.7657 -1162.956 - 1040 18.27653 -6482.3647 0 -6294.1402 -1161.3767 - 1050 18.418106 -6483.2621 0 -6293.5796 -1163.05 - 1060 18.573973 -6484.3115 0 -6293.0237 -1165.571 - 1070 18.664801 -6484.6987 0 -6292.4755 -1166.7949 - 1080 18.621552 -6483.6737 0 -6291.896 -1164.8778 - 1090 18.53927 -6482.1938 0 -6291.2635 -1161.868 - 1100 18.568833 -6481.8649 0 -6290.6301 -1161.2524 - 1110 18.683765 -6482.4291 0 -6290.0106 -1162.4768 - 1120 18.808147 -6483.0831 0 -6289.3837 -1163.5972 - 1130 18.884946 -6483.3252 0 -6288.8348 -1163.2843 - 1140 18.846682 -6482.3961 0 -6288.2998 -1160.2541 - 1150 18.748976 -6480.8337 0 -6287.7436 -1156.1965 - 1160 18.759994 -6480.3843 0 -6287.1808 -1155.1103 - 1170 18.901967 -6481.2895 0 -6286.6238 -1157.2721 - 1180 19.011261 -6481.9017 0 -6286.1104 -1158.6901 - 1190 19.040255 -6481.7192 0 -6285.6293 -1158.1377 - 1200 19.106103 -6481.8954 0 -6285.1274 -1158.289 - 1210 19.229265 -6482.6335 0 -6284.5971 -1159.6899 - 1220 19.239111 -6482.1951 0 -6284.0573 -1158.6039 - 1230 19.157688 -6480.7877 0 -6283.4884 -1155.4514 - 1240 19.174743 -6480.4215 0 -6282.9466 -1154.4926 - 1250 19.286153 -6481.0811 0 -6282.4589 -1155.5921 - 1260 19.320062 -6480.9602 0 -6281.9887 -1154.5954 - 1270 19.190466 -6479.1585 0 -6281.5217 -1149.413 - 1280 18.995019 -6476.6109 0 -6280.9869 -1142.6018 - 1290 18.914422 -6475.1574 0 -6280.3635 -1138.9829 - 1300 19.050226 -6475.8748 0 -6279.6823 -1141.1071 - 1310 19.272645 -6477.5322 0 -6279.049 -1145.5684 - 1320 19.357581 -6477.7617 0 -6278.4038 -1146.3936 - 1330 19.266387 -6476.2235 0 -6277.8047 -1142.4125 - 1340 19.168211 -6474.5602 0 -6277.1526 -1137.831 - 1350 19.257232 -6474.8149 0 -6276.4904 -1137.9089 - 1360 19.550412 -6477.2011 0 -6275.8573 -1143.4638 - 1370 19.796833 -6479.1494 0 -6275.2678 -1148.551 - 1380 19.7815 -6478.4409 0 -6274.7172 -1147.5698 - 1390 19.631575 -6476.3413 0 -6274.1616 -1142.7018 - 1400 19.521048 -6474.5989 0 -6273.5575 -1138.0212 - 1410 19.519644 -6473.9613 0 -6272.9343 -1135.7628 - 1420 19.608168 -6474.2556 0 -6272.317 -1136.0104 - 1430 19.764525 -6475.2719 0 -6271.723 -1138.215 - 1440 19.912587 -6476.2047 0 -6271.131 -1140.1734 - 1450 19.913759 -6475.6003 0 -6270.5145 -1138.3693 - 1460 19.79157 -6473.6952 0 -6269.8678 -1133.2856 - 1470 19.714636 -6472.2575 0 -6269.2224 -1129.0564 - 1480 19.737365 -6471.846 0 -6268.5768 -1127.3107 - 1490 19.766194 -6471.5403 0 -6267.9742 -1126.1998 - 1500 19.7696 -6470.9664 0 -6267.3653 -1124.9092 - 1510 19.827695 -6470.9018 0 -6266.7023 -1124.9431 - 1520 19.944447 -6471.4439 0 -6266.042 -1126.1254 - 1530 19.973951 -6471.1382 0 -6265.4325 -1125.053 - 1540 19.886531 -6469.6311 0 -6264.8257 -1121.0356 - 1550 19.818466 -6468.3255 0 -6264.221 -1117.3869 - 1560 19.839194 -6467.8989 0 -6263.5811 -1115.9427 - 1570 19.921311 -6468.101 0 -6262.9374 -1116.1766 - 1580 20.015732 -6468.4487 0 -6262.3127 -1116.9107 - 1590 20.110315 -6468.7904 0 -6261.6803 -1117.8602 - 1600 20.264876 -6469.7349 0 -6261.0331 -1120.2718 - 1610 20.380324 -6470.3096 0 -6260.4188 -1121.7548 - 1620 20.322098 -6469.1089 0 -6259.8178 -1119.0178 - 1630 20.232717 -6467.5453 0 -6259.1747 -1115.1644 - 1640 20.313706 -6467.7411 0 -6258.5363 -1115.2943 - 1650 20.575967 -6469.8346 0 -6257.9289 -1120.0993 - 1660 20.793996 -6471.5219 0 -6257.3708 -1124.1915 - 1670 20.736006 -6470.3925 0 -6256.8386 -1121.5447 - 1680 20.444958 -6466.8331 0 -6256.2767 -1112.7298 - 1690 20.22674 -6463.9901 0 -6255.681 -1105.0268 - 1700 20.274891 -6463.902 0 -6255.097 -1103.5997 - 1710 20.45142 -6465.094 0 -6254.471 -1105.8914 - 1720 20.56919 -6465.7092 0 -6253.8733 -1107.7881 - 1730 20.641711 -6465.8219 0 -6253.2392 -1108.9745 - 1740 20.728211 -6466.1028 0 -6252.6292 -1110.0176 - 1750 20.722246 -6465.3722 0 -6251.96 -1107.879 - 1760 20.538713 -6462.7849 0 -6251.2629 -1100.8039 - 1770 20.35658 -6460.178 0 -6250.5317 -1093.4872 - 1780 20.411269 -6460.0611 0 -6249.8516 -1092.0689 - 1790 20.661313 -6461.9598 0 -6249.1752 -1096.0711 - 1800 20.95287 -6464.3187 0 -6248.5314 -1101.9506 - 1810 21.25238 -6466.7902 0 -6247.9183 -1108.1806 - 1820 21.413306 -6467.889 0 -6247.3598 -1110.7541 - 1830 21.265567 -6465.8163 0 -6246.8086 -1105.462 - 1840 20.904899 -6461.4789 0 -6246.1856 -1094.6349 - 1850 20.604956 -6457.7007 0 -6245.4965 -1085.2083 - 1860 20.577858 -6456.6395 0 -6244.7144 -1082.4955 - 1870 20.79238 -6458.0326 0 -6243.8981 -1085.8989 - 1880 21.103689 -6460.5343 0 -6243.1938 -1091.8916 - 1890 21.349681 -6462.4189 0 -6242.545 -1096.2855 - 1900 21.424808 -6462.6294 0 -6241.9818 -1096.4936 - 1910 21.349347 -6461.3082 0 -6241.4377 -1092.941 - 1920 21.18517 -6459.1076 0 -6240.928 -1087.3369 - 1930 21.036065 -6457.0235 0 -6240.3794 -1082.2115 - 1940 21.024255 -6456.3164 0 -6239.794 -1080.5427 - 1950 21.289969 -6458.4084 0 -6239.1495 -1085.3514 - 1960 21.667609 -6461.6896 0 -6238.5414 -1092.5154 - 1970 21.745842 -6461.9113 0 -6237.9574 -1092.2463 - 1980 21.479887 -6458.5535 0 -6237.3386 -1083.5811 - 1990 21.293202 -6456.0149 0 -6236.7226 -1076.7027 - 2000 21.279875 -6455.261 0 -6236.106 -1074.3201 - 2010 21.209986 -6453.9211 0 -6235.4858 -1071.2596 - 2020 21.123158 -6452.3385 0 -6234.7975 -1068.0754 - 2030 21.231892 -6452.7558 0 -6234.0949 -1069.5067 - 2040 21.508927 -6454.8747 0 -6233.3608 -1074.7487 - 2050 21.689676 -6456.0738 0 -6232.6984 -1077.5956 - 2060 21.647006 -6455.0083 0 -6232.0723 -1075.0067 - 2070 21.595825 -6453.8924 0 -6231.4835 -1072.0624 - 2080 21.722464 -6454.6421 0 -6230.929 -1073.3487 - 2090 21.936202 -6456.321 0 -6230.4066 -1076.6812 - 2100 21.94343 -6455.8658 0 -6229.877 -1075.0841 - 2110 21.710389 -6452.8983 0 -6229.3096 -1067.7357 - 2120 21.539354 -6450.4365 0 -6228.6092 -1061.8052 - 2130 21.625914 -6450.5981 0 -6227.8793 -1062.4766 - 2140 21.960668 -6453.3298 0 -6227.1635 -1069.5494 - 2150 22.310957 -6456.2864 0 -6226.5125 -1077.1038 - 2160 22.442785 -6457.0871 0 -6225.9556 -1078.9487 - 2170 22.307481 -6455.1658 0 -6225.4278 -1073.5529 - 2180 22.01895 -6451.6169 0 -6224.8504 -1063.9995 - 2190 21.809231 -6448.8289 0 -6224.2222 -1056.4997 - 2200 21.834738 -6448.4131 0 -6223.5437 -1055.247 - 2210 22.053404 -6449.9713 0 -6222.8499 -1059.0126 - 2220 22.211871 -6450.9665 0 -6222.2131 -1061.1631 - 2230 22.136256 -6449.519 0 -6221.5444 -1057.005 - 2240 21.95616 -6446.9579 0 -6220.838 -1049.819 - 2250 21.923576 -6445.8406 0 -6220.0563 -1046.3662 - 2260 22.155568 -6447.4761 0 -6219.3026 -1050.0877 - 2270 22.472144 -6450.0957 0 -6218.6619 -1056.7086 - 2280 22.625353 -6451.0829 0 -6218.0712 -1059.4587 - 2290 22.542977 -6449.6972 0 -6217.5338 -1055.8674 - 2300 22.353808 -6447.0998 0 -6216.8847 -1048.8464 - 2310 22.199672 -6444.8501 0 -6216.2224 -1042.6858 - 2320 22.168149 -6443.8627 0 -6215.5596 -1040.2713 - 2330 22.326947 -6444.8459 0 -6214.9074 -1043.2191 - 2340 22.619445 -6447.2547 0 -6214.3038 -1049.6256 - 2350 22.841953 -6448.9708 0 -6213.7284 -1054.0085 - 2360 22.832357 -6448.29 0 -6213.1464 -1052.3278 - 2370 22.676181 -6446.0942 0 -6212.559 -1046.8884 - 2380 22.573679 -6444.4435 0 -6211.964 -1042.7352 - 2390 22.582663 -6443.8955 0 -6211.3234 -1041.3299 - 2400 22.653145 -6443.9587 0 -6210.6608 -1041.3709 - 2410 22.763485 -6444.4279 0 -6209.9936 -1042.0924 - 2420 22.873423 -6444.9515 0 -6209.385 -1042.6384 - 2430 22.906275 -6444.7449 0 -6208.8401 -1041.5096 - 2440 22.910306 -6444.2555 0 -6208.3092 -1039.9263 - 2450 23.026189 -6444.906 0 -6207.7662 -1040.9903 - 2460 23.150543 -6445.6549 0 -6207.2345 -1042.0974 - 2470 23.03306 -6443.8888 0 -6206.6783 -1037.2926 - 2480 22.842772 -6441.2953 0 -6206.0445 -1030.4331 - 2490 22.911334 -6441.3197 0 -6205.3627 -1029.7119 - 2500 23.153003 -6443.2121 0 -6204.7663 -1033.9009 - 2510 23.302474 -6444.2371 0 -6204.252 -1036.5887 - 2520 23.252259 -6443.2208 0 -6203.7528 -1034.4441 - 2530 23.053919 -6440.6493 0 -6203.2239 -1028.2518 - 2540 22.849407 -6437.9368 0 -6202.6177 -1021.2949 - 2550 22.71295 -6435.8556 0 -6201.9418 -1015.6613 - 2560 22.715354 -6435.146 0 -6201.2074 -1013.3958 - 2570 22.864096 -6435.9504 0 -6200.48 -1015.1761 - 2580 23.14749 -6438.1503 0 -6199.7612 -1020.6574 - 2590 23.497133 -6441.031 0 -6199.0411 -1027.6059 - 2600 23.697975 -6442.4482 0 -6198.3899 -1030.8199 - 2610 23.740349 -6442.2782 0 -6197.7835 -1030.0732 - 2620 23.75572 -6441.8591 0 -6197.206 -1028.6315 - 2630 23.699131 -6440.7117 0 -6196.6415 -1025.8508 - 2640 23.5571 -6438.6417 0 -6196.0342 -1021.2352 - 2650 23.389543 -6436.2703 0 -6195.3884 -1015.7993 - 2660 23.267974 -6434.3342 0 -6194.7043 -1011.0616 - 2670 23.287404 -6433.8493 0 -6194.0194 -1009.2211 - 2680 23.400854 -6434.3704 0 -6193.372 -1009.3078 - 2690 23.416634 -6433.8866 0 -6192.7257 -1007.2707 - 2700 23.427232 -6433.3541 0 -6192.0841 -1005.4693 - 2710 23.635545 -6434.8406 0 -6191.4252 -1008.7624 - 2720 24.010565 -6438.1027 0 -6190.8251 -1016.3862 - 2730 24.23397 -6439.8767 0 -6190.2984 -1020.4547 - 2740 24.078692 -6437.7148 0 -6189.7356 -1015.0876 - 2750 23.670633 -6432.8931 0 -6189.1164 -1003.3684 - 2760 23.373655 -6429.1855 0 -6188.4673 -994.51945 - 2770 23.482791 -6429.5982 0 -6187.756 -995.83147 - 2780 23.872126 -6432.9614 0 -6187.1096 -1004.3236 - 2790 24.162 -6435.438 0 -6186.6008 -1010.2907 - 2800 24.108594 -6434.4173 0 -6186.1301 -1007.1844 - 2810 23.814401 -6430.8633 0 -6185.606 -997.59405 - 2820 23.671042 -6428.7616 0 -6184.9807 -991.50142 - 2830 23.904253 -6430.4417 0 -6184.259 -994.88526 - 2840 24.222253 -6433.0419 0 -6183.5843 -1001.3792 - 2850 24.366623 -6433.9188 0 -6182.9743 -1004.2837 - 2860 24.357528 -6433.2663 0 -6182.4155 -1003.1189 - 2870 24.267904 -6431.8546 0 -6181.9268 -999.3335 - 2880 24.1373 -6429.9704 0 -6181.3876 -994.19805 - 2890 24.088236 -6428.8913 0 -6180.8138 -991.20406 - 2900 24.237479 -6429.859 0 -6180.2445 -993.58209 - 2910 24.537221 -6432.4491 0 -6179.7477 -1000.1557 - 2920 24.725978 -6433.9593 0 -6179.3139 -1004.2865 - 2930 24.666397 -6432.9221 0 -6178.8903 -1002.0287 - 2940 24.431333 -6430.0101 0 -6178.3992 -994.8963 - 2950 24.205387 -6427.1163 0 -6177.8323 -987.58777 - 2960 24.165998 -6426.0758 0 -6177.1974 -984.54957 - 2970 24.304869 -6426.8576 0 -6176.5491 -985.75023 - 2980 24.507852 -6428.3077 0 -6175.9087 -988.49496 - 2990 24.71811 -6429.8823 0 -6175.3179 -991.35348 - 3000 24.795515 -6430.196 0 -6174.8344 -991.38382 - 3010 24.684857 -6428.5861 0 -6174.3641 -987.38566 - 3020 24.566106 -6426.8412 0 -6173.8422 -983.14118 - 3030 24.5132 -6425.7553 0 -6173.3012 -980.29245 - 3040 24.445354 -6424.4783 0 -6172.7229 -977.31599 - 3050 24.449132 -6423.8964 0 -6172.1021 -976.31361 - 3060 24.574974 -6424.5399 0 -6171.4496 -978.26691 - 3070 24.694342 -6425.1325 0 -6170.8129 -979.70901 - 3080 24.649447 -6424.071 0 -6170.2138 -976.60226 - 3090 24.476494 -6421.6191 0 -6169.5431 -970.00913 - 3100 24.513281 -6421.3556 0 -6168.9007 -968.37295 - 3110 24.821876 -6423.9501 0 -6168.3171 -973.82404 - 3120 25.101656 -6426.3352 0 -6167.8208 -979.74497 - 3130 25.270758 -6427.6016 0 -6167.3457 -983.50283 - 3140 25.403423 -6428.5364 0 -6166.9142 -985.98587 - 3150 25.397638 -6428.0315 0 -6166.4689 -984.51906 - 3160 25.128712 -6424.8064 0 -6166.0133 -976.55331 - 3170 24.797216 -6420.8279 0 -6165.4489 -967.18014 - 3180 24.861755 -6420.8636 0 -6164.8199 -966.99651 - 3190 25.218012 -6423.92 0 -6164.2073 -973.58189 - 3200 25.337601 -6424.6054 0 -6163.6611 -974.78523 - 3210 25.107309 -6421.6886 0 -6163.1159 -967.83802 - 3220 24.898576 -6418.9494 0 -6162.5265 -961.26736 - 3230 24.956173 -6418.9898 0 -6161.9737 -960.87585 - 3240 25.076431 -6419.7207 0 -6161.4661 -962.14002 - 3250 25.08389 -6419.2993 0 -6160.9679 -960.88619 - 3260 25.079853 -6418.7103 0 -6160.4205 -959.28426 - 3270 25.215389 -6419.4987 0 -6159.813 -961.04963 - 3280 25.54459 -6422.342 0 -6159.2659 -967.73074 - 3290 25.87554 -6425.2881 0 -6158.8037 -974.74344 - 3300 25.903164 -6425.1578 0 -6158.3889 -974.55815 - 3310 25.680487 -6422.4196 0 -6157.944 -967.79715 - 3320 25.436459 -6419.4634 0 -6157.501 -959.93171 - 3330 25.271552 -6417.219 0 -6156.955 -953.99906 - 3340 25.346444 -6417.3919 0 -6156.3565 -954.0175 - 3350 25.587077 -6419.3 0 -6155.7864 -958.22206 - 3360 25.695996 -6419.8737 0 -6155.2383 -959.6718 - 3370 25.720883 -6419.6273 0 -6154.7357 -959.2484 - 3380 25.879074 -6420.7997 0 -6154.2789 -961.83955 - 3390 26.036918 -6421.9789 0 -6153.8325 -964.45572 - 3400 25.948629 -6420.6132 0 -6153.3761 -961.19626 - 3410 25.603577 -6416.4955 0 -6152.812 -951.49936 - 3420 25.277837 -6412.527 0 -6152.1982 -941.89472 - 3430 25.230926 -6411.4805 0 -6151.6348 -938.85197 - 3440 25.407463 -6412.7782 0 -6151.1144 -941.42569 - 3450 25.617358 -6414.4021 0 -6150.5766 -944.96905 - 3460 25.786076 -6415.5599 0 -6149.9968 -947.32234 - 3470 25.922851 -6416.4053 0 -6149.4336 -949.06813 - 3480 26.119347 -6417.8636 0 -6148.8683 -952.68886 - 3490 26.218974 -6418.4654 0 -6148.4441 -954.69743 - 3500 26.049233 -6416.2679 0 -6147.9947 -950.18839 - 3510 25.693394 -6412.0535 0 -6147.445 -940.43261 - 3520 25.499588 -6409.4156 0 -6146.803 -933.41544 - 3530 25.586974 -6409.6226 0 -6146.11 -932.74156 - 3540 25.860392 -6411.7931 0 -6145.4647 -937.15348 - 3550 26.188484 -6414.6069 0 -6144.8996 -943.87737 - 3560 26.461464 -6416.9396 0 -6144.421 -949.90349 - 3570 26.589315 -6417.8021 0 -6143.9668 -952.4457 - 3580 26.56993 -6417.1574 0 -6143.5217 -950.92142 - 3590 26.455909 -6415.5203 0 -6143.0589 -946.16358 - 3600 26.152282 -6411.8875 0 -6142.5531 -936.37401 - 3610 25.775567 -6407.352 0 -6141.8973 -924.87198 - 3620 25.668894 -6405.556 0 -6141.1997 -920.34854 - 3630 25.978149 -6408.0811 0 -6140.5399 -926.56734 - 3640 26.564553 -6413.4864 0 -6139.9061 -939.48639 - 3650 26.909124 -6416.5404 0 -6139.4115 -946.37805 - 3660 26.724717 -6414.1574 0 -6138.9276 -940.42555 - 3670 26.422189 -6410.5082 0 -6138.394 -931.50617 - 3680 26.398635 -6409.7042 0 -6137.8326 -929.4103 - 3690 26.570748 -6410.9307 0 -6137.2866 -932.34441 - 3700 26.651417 -6411.2063 0 -6136.7314 -933.36511 - 3710 26.589807 -6410.0585 0 -6136.2181 -931.02997 - 3720 26.533858 -6408.9543 0 -6135.6901 -928.38574 - 3730 26.50668 -6408.1736 0 -6135.1892 -925.86436 - 3740 26.46159 -6407.1775 0 -6134.6575 -922.39462 - 3750 26.396595 -6405.9681 0 -6134.1175 -918.45094 - 3760 26.440196 -6405.8064 0 -6133.5068 -917.56053 - 3770 26.743112 -6408.2451 0 -6132.8259 -923.15375 - 3780 27.038748 -6410.6332 0 -6132.1693 -928.92314 - 3790 27.002397 -6409.6317 0 -6131.5421 -927.11925 - 3800 26.812667 -6407.1061 0 -6130.9705 -921.57646 - 3810 26.751391 -6405.9331 0 -6130.4286 -918.81768 - 3820 26.79566 -6405.8688 0 -6129.9083 -918.41904 - 3830 26.818814 -6405.6095 0 -6129.4106 -917.33046 - 3840 26.779516 -6404.6176 0 -6128.8234 -914.63692 - 3850 26.811121 -6404.3106 0 -6128.1909 -913.56294 - 3860 26.8958 -6404.519 0 -6127.5273 -913.78855 - 3870 26.921326 -6404.1181 0 -6126.8635 -912.87443 - 3880 27.099964 -6405.3939 0 -6126.2995 -915.28328 - 3890 27.27787 -6406.7453 0 -6125.8188 -917.59696 - 3900 27.219648 -6405.6017 0 -6125.2748 -914.50763 - 3910 27.105833 -6403.8204 0 -6124.6656 -910.07587 - 3920 27.116709 -6403.2885 0 -6124.0216 -908.42333 - 3930 27.081527 -6402.2517 0 -6123.3472 -905.89446 - 3940 26.932756 -6400.0687 0 -6122.6964 -901.1286 - 3950 26.930705 -6399.4167 0 -6122.0655 -899.88995 - 3960 27.236836 -6401.9835 0 -6121.4795 -905.52465 - 3970 27.502217 -6404.206 0 -6120.969 -910.18191 - 3980 27.430879 -6402.9045 0 -6120.4021 -907.21813 - 3990 27.280358 -6400.7263 0 -6119.7741 -902.29762 - 4000 27.27069 -6399.9508 0 -6119.0981 -900.12014 -Loop time of 344.483 on 1 procs for 4000 steps with 3456 atoms - -Pair time (%) = 115.899 (33.6442) -Neigh time (%) = 49.9152 (14.4899) -Comm time (%) = 1.06949 (0.310462) -Outpt time (%) = 0.0676758 (0.0196456) -Other time (%) = 177.532 (51.5358) - -Nlocal: 3456 ave 3456 max 3456 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12768 ave 12768 max 12768 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.0891e+06 ave 1.0891e+06 max 1.0891e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.1782e+06 ave 2.1782e+06 max 2.1782e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2178196 -Ave neighs/atom = 630.265 -Neighbor list builds = 400 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_two_temperature/gaussianIC_ttm.log b/examples/USER/atc/bar1d_two_temperature/gaussianIC_ttm.log deleted file mode 100644 index 37ea02ca38..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/gaussianIC_ttm.log +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (7 Jul 2009) -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions w/ free ends & lateral periodic bcs -# initial gaussian electron temperature profile and uniform phonon temperature -# results in fast exchange followed by slower diffusion and finally relaxation -# to equilibrium -# -echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -# to create restart : -# write_restart temp.bin -# then : restart2data temp.bin temp.init -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 1 by 1 by 1 processor grid - 3456 atoms - 3456 velocities -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region feRegion block -10 10 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - - -# create atoms, NOTE commented out for restart -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# specify interal/ghost atoms -group internal region mdInternal -2880 atoms in group internal -# do not define ghosts if outside fe region -#group ghost subtract all internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 10 1 1 feRegion f p p - -# specify atom types -#fix_modify AtC transfer internal type internal - -# fix a temperature -fix_modify AtC transfer fix temperature all 20.0 -fix_modify AtC transfer initial temperature all 20.0 -fix_modify AtC transfer initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC transfer fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC transfer thermal control rescale 10 - -# equilibrate MD field -timestep 5.0 -#timestep 0.1 -thermo 10 -#if !{restart} -#run 1000 -#endif - -# write restart file (for atoms) -#if !{restart} -#write_restart gaussianT0.dat -#endif - -#output -fix_modify AtC transfer output gaussianIC_ttmFE 10 text - -# change thermostat -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer unfix electron_temperature all -fix_modify AtC transfer thermal control flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 400 -Memory usage per processor = 20.4457 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 16.671491 -6505.7593 20 21.852118 - 10 16.677475 -6505.5427 20.002541 21.837728 - 20 16.576352 -6504.1927 19.867309 21.822847 - 30 16.543006 -6503.5347 19.829679 21.807329 - 40 16.606315 -6503.9098 19.948237 21.79227 - 50 16.657241 -6504.1495 20.063768 21.77819 - 60 16.632334 -6503.6282 20.043346 21.764516 - 70 16.575817 -6502.7756 19.922594 21.750359 - 80 16.582959 -6502.556 19.854482 21.735666 - 90 16.619481 -6502.6709 19.843443 21.720989 - 100 16.61416 -6502.3553 19.823604 21.706411 - 110 16.63 -6502.2515 19.868881 21.692096 - 120 16.693117 -6502.6546 19.982758 21.67865 - 130 16.690721 -6502.395 19.998489 21.665851 - 140 16.614049 -6501.3546 19.912824 21.652674 - 150 16.61038 -6501.0505 19.922441 21.639146 - 160 16.722799 -6501.9758 20.079964 21.626427 - 170 16.770602 -6502.2509 20.17121 21.614856 - 180 16.650892 -6500.7765 20.054544 21.603105 - 190 16.541447 -6499.381 19.906876 21.590204 - 200 16.645228 -6500.2039 19.964842 21.577132 - 210 16.869527 -6502.3001 20.162483 21.565509 - 220 16.964383 -6503.0601 20.257183 21.55523 - 230 16.911611 -6502.3326 20.238311 21.545157 - 240 16.817036 -6501.1565 20.182711 21.534754 - 250 16.768709 -6500.4545 20.137714 21.524032 - 260 16.815288 -6500.7352 20.15617 21.51338 - 270 16.910049 -6501.5019 20.224357 21.50326 - 280 16.977499 -6502.0383 20.29341 21.493767 - 290 16.956659 -6501.6276 20.291231 21.484565 - 300 16.835262 -6500.213 20.164202 21.474772 - 310 16.71985 -6498.8264 20.004642 21.463806 - 320 16.69098 -6498.3213 19.932827 21.452076 - 330 16.761703 -6498.8528 20.012407 21.440668 - 340 16.868998 -6499.7478 20.16924 21.430476 - 350 16.984511 -6500.7709 20.340112 21.421697 - 360 17.123542 -6502.0546 20.527447 21.414404 - 370 17.196695 -6502.6994 20.623027 21.408269 - 380 17.078535 -6501.3567 20.479029 21.401788 - 390 16.82808 -6498.6218 20.180491 21.393274 - 400 16.644633 -6496.5257 19.969187 21.382648 -Loop time of 38.0403 on 1 procs for 400 steps with 3456 atoms - -Pair time (%) = 11.5723 (30.4211) -Neigh time (%) = 4.98386 (13.1015) -Comm time (%) = 0.111562 (0.293273) -Outpt time (%) = 0.00291038 (0.00765077) -Other time (%) = 21.3697 (56.1764) - -Nlocal: 3456 ave 3456 max 3456 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 12768 ave 12768 max 12768 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.09177e+06 ave 1.09177e+06 max 1.09177e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.18354e+06 ave 2.18354e+06 max 2.18354e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2183544 -Ave neighs/atom = 631.812 -Neighbor list builds = 40 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_two_temperature/in.bar1d_ttm b/examples/USER/atc/bar1d_two_temperature/in.bar1d_ttm deleted file mode 100644 index 46ad394b2f..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/in.bar1d_ttm +++ /dev/null @@ -1,105 +0,0 @@ -# in this example the electron temperature on the left is ramped up in time -# and held fixed on the right. the phonon temperature is free on the left -# and fixed and consistent with the electron temperature on the right. -# this mimics some simplified pumped system -# also a volume source is added to mimic Joule heating - -#echo both - -# units -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -14 14 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - -# NOTE: don't define ghosts if they are outside the feRegion -group internal region mdInternal -group ghost subtract all internal - -# create atoms -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# timestep & neighboring -timestep 5.0 -thermo 10 -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 14 1 1 feRegion f p p - -# specify atom types for the atc fix -#fix_modify AtC transfer internal type internal -fix_modify AtC transfer boundary type ghost - -# fix initial temperatures -#if !{restart} -#velocity internal create 40 87287 mom yes loop geom -#endif -fix_modify AtC transfer initial temperature all 20 -fix_modify AtC transfer fix temperature all 20 -fix_modify AtC transfer initial electron_temperature all 20 -fix_modify AtC transfer fix electron_temperature all 20 - -# equilibrate MD field with rescale -fix_modify AtC extrinsic exchange off -fix_modify AtC transfer thermal control rescale 10 -#if !{restart} -#run 1000 -#endif - -# change thermostat -fix_modify AtC extrinsic exchange on -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer unfix electron_temperature all -# note does not handle "inf"s -#fix_modify AtC mesh create_faceset bndy -8 8 inf inf inf inf -fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10 -fix_modify AtC transfer thermal control flux faceset bndy -# .. this controls the time filtering .... -#fix_modify AtC transfer filter scale 500.0 - -# add nodesets & boundary temperature controls -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -# NOTE create_nodeset doesn't handle "inf" -fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -6 6 -6 6 -fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -6 6 -6 6 -fix_modify AtC transfer fix electron_temperature lbc 40. -fix_modify AtC transfer fix electron_temperature rbc 20. -fix_modify AtC transfer fix temperature rbc 20. -#fix_modify AtC transfer source electron_temperature all 0.0015 -fix_modify AtC transfer source electron_temperature all 9.50445e-11 - - -# output filename frequency [text output] -fix_modify AtC transfer output bar1d_ttmFE 100 text - -# run transient to steady state -thermo 10 -reset_timestep 0 -run 4000 diff --git a/examples/USER/atc/bar1d_two_temperature/in.gaussianIC_ttm b/examples/USER/atc/bar1d_two_temperature/in.gaussianIC_ttm deleted file mode 100644 index 360952aa39..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/in.gaussianIC_ttm +++ /dev/null @@ -1,97 +0,0 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions w/ free ends & lateral periodic bcs -# initial gaussian electron temperature profile and uniform phonon temperature -# results in fast exchange followed by slower diffusion and finally relaxation -# to equilibrium -# -echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -# to create restart : -# write_restart temp.bin -# then : restart2data temp.bin temp.init -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - - -# create atoms, NOTE commented out for restart -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# specify interal/ghost atoms -group internal region mdInternal -# do not define ghosts if outside fe region -#group ghost subtract all internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 10 1 1 feRegion f p p - -# specify atom types -#fix_modify AtC transfer internal type internal - -# fix a temperature -fix_modify AtC transfer fix temperature all 20.0 -fix_modify AtC transfer initial temperature all 20.0 -fix_modify AtC transfer initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC transfer fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC transfer thermal control rescale 10 - -# equilibrate MD field -timestep 5.0 -#timestep 0.1 -thermo 10 -#if !{restart} -#run 1000 -#endif - -# write restart file (for atoms) -#if !{restart} -#write_restart gaussianT0.dat -#endif - -#output -fix_modify AtC transfer output gaussianIC_ttmFE 10 text - -# change thermostat -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer unfix electron_temperature all -fix_modify AtC transfer thermal control flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 400 diff --git a/examples/USER/atc/bar1d_two_temperature/in.no_atoms b/examples/USER/atc/bar1d_two_temperature/in.no_atoms deleted file mode 100644 index 9b10b7abad..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/in.no_atoms +++ /dev/null @@ -1,57 +0,0 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# no atoms and FE regions with periodic boundary conditions. -# heating and then relaxation - -echo both -#units real -units metal - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -14 14 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 -boundary f p p -create_box 1 mdRegion -mass 1 39.95 # need to keep this - -# ID group atc PhysicsType ParameterFile -fix AtC all atc two_temperature Cu_ttm.mat -timestep 0.002 -thermo 20 - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 12 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC transfer initial temperature all 20.0 -#fix_modify AtC transfer initial electron_temperature all 30.0 -fix_modify AtC transfer initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC transfer output no_atomsFE 10 text -#fix_modify AtC extrinsic electron_integration subcycle 100 -fix_modify AtC extrinsic electron_integration implicit -run 400 - -# heating -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12 -fix_modify AtC transfer fix electron_temperature lbc 20. -fix_modify AtC transfer fix electron_temperature rbc 20. -#fix_modify AtC extrinsic exchange off -#fix_modify AtC transfer fix temperature lbc 20. -#fix_modify AtC transfer fix temperature rbc 20. -#fix_modify AtC extrinsic electron_integration lockstep -#fix_modify AtC transfer source electron_temperature all 1000.0 -fix_modify AtC transfer source electron_temperature all 0.521981 -run 400 - -# relaxation -fix_modify AtC transfer remove_source electron_temperature all -run 400 diff --git a/examples/USER/atc/bar1d_two_temperature/in.uniform_exchange b/examples/USER/atc/bar1d_two_temperature/in.uniform_exchange deleted file mode 100644 index 3e28a93d61..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/in.uniform_exchange +++ /dev/null @@ -1,67 +0,0 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions with full periodic boundary conditions. -# initial electron and phonon temperatures are different and then allowed to -# relax. -# - -units real -atom_style atomic -boundary p p p - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -pair_style lj/cut 13.5 - -read_data uniform_exchange_init.data - -region simRegion block -12 12 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 - -# specify interal/ghost atoms -region mdInternal block -12 12 -3 3 -3 3 -group internal region mdInternal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 4 1 1 feRegion p p p - -# fix a temperature -fix_modify AtC transfer fix temperature all 20.0 -fix_modify AtC transfer fix electron_temperature all 30.0 - -timestep 5.0 - -# output -thermo_style custom step pe temp f_AtC[2] f_AtC[4] -thermo 10 - -# equilibrate MD field -fix_modify AtC transfer thermal control rescale 13 -run 500 - -# relax -fix_modify AtC transfer output uniform_exchangeFE 100 text -fix_modify AtC transfer atomic_output uniform_exchangeMD 10000 -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 5.0e2 -fix_modify AtC transfer filter on -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer unfix electron_temperature all -fix_modify AtC transfer thermal control flux - -# run with FE -run 5000 diff --git a/examples/USER/atc/bar1d_two_temperature/in.uniform_heating b/examples/USER/atc/bar1d_two_temperature/in.uniform_heating deleted file mode 100644 index 33143ef9fe..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/in.uniform_heating +++ /dev/null @@ -1,74 +0,0 @@ -#AtC Thermal Coupling - -echo both -units real -atom_style atomic -boundary f p p - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) - -pair_style lj/cut 13.5 - -read_data uniform_heating_init.data -lattice fcc 5.405 origin 0.25 0.25 0.25 - -region mdRegion block -8 8 -3 3 -3 3 -region mdInternal block -6 6 -3 3 -3 3 - -group internal region mdInternal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 6 1 1 mdInternal f p p - -# specify atom types -#fix_modify AtC transfer internal type internal - -# fix a temperature -fix_modify AtC transfer initial temperature all 20. -fix_modify AtC transfer fix temperature all 20. -fix_modify AtC transfer initial electron_temperature all 20. -fix_modify AtC transfer fix electron_temperature all 20. - -# turn on thermostat -fix_modify AtC transfer thermal control rescale 10 - -# output -thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2] -thermo 100 -log uniform_heating.log - -# make thermo output the correct temperature by removing ghost dof -# variable xdof equal 3*count(ghost) -# compute_modify thermo_temp extra ${xdof} - -# equilibrate MD field -timestep 5 -run 400 - -# change thermostat -fix_modify AtC transfer output uniform_heatingFE 100 text -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer thermal control flux - -# fix boundary -fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 20. -fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature rbc 20. - - -# add source -fix_modify AtC transfer internal_quadrature on -#fix_modify AtC transfer source temperature all 0.01 -fix_modify AtC transfer source temperature all 6.3363e-10 - -# run with FE -reset_timestep 0 -run 1000 diff --git a/examples/USER/atc/bar1d_two_temperature/no_atoms.log b/examples/USER/atc/bar1d_two_temperature/no_atoms.log deleted file mode 100644 index 7fbc8d8dbf..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/no_atoms.log +++ /dev/null @@ -1,190 +0,0 @@ -LAMMPS (7 Jul 2009) -#AtC Two temperature Coupling -# DESCRIPTION: -# no atoms and FE regions with periodic boundary conditions. -# heating and then relaxation - -echo both -#units real -units metal - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region simRegion block -14 14 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 -boundary f p p -create_box 1 mdRegion -Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 1 by 1 by 1 processor grid -mass 1 39.95 # need to keep this - -# ID group atc PhysicsType ParameterFile -fix AtC all atc two_temperature Cu_ttm.mat -timestep 0.002 -thermo 20 - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 12 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC transfer initial temperature all 20.0 -#fix_modify AtC transfer initial electron_temperature all 30.0 -fix_modify AtC transfer initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC transfer output no_atomsFE 10 text -#fix_modify AtC extrinsic electron_integration subcycle 100 -fix_modify AtC extrinsic electron_integration implicit -run 400 -Memory usage per processor = 0.412468 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 0 0 59.94586 20 1.7847722 21.567177 - 20 0.46597385 59.95972 20.00454 1.770575 21.52456 - 40 0.93160486 59.97247 20.008795 1.7578608 21.370605 - 60 1.368351 59.983888 20.012606 1.7464745 21.232182 - 80 1.8008358 59.994113 20.016019 1.7362775 21.108216 - 100 2.2340729 60.00327 20.019076 1.7271457 20.997198 - 120 2.667372 60.01147 20.021814 1.7189676 20.897776 - 140 3.101615 60.018815 20.024266 1.7116438 20.808739 - 160 3.5347569 60.025391 20.026462 1.7050849 20.729002 - 180 3.9713268 60.031281 20.028429 1.6992111 20.657594 - 200 4.4060199 60.036556 20.030191 1.6939509 20.593644 - 220 4.8383729 60.04128 20.031768 1.6892401 20.536374 - 240 5.2700989 60.045511 20.033181 1.6850213 20.485086 - 260 5.702713 60.049299 20.034447 1.6812432 20.439154 - 280 6.1313 60.052692 20.035581 1.6778597 20.398021 - 300 6.552902 60.05573 20.036596 1.6748297 20.361184 - 320 6.978493 60.058451 20.037506 1.6721161 20.328194 - 340 7.3976619 60.060888 20.03832 1.6696859 20.298651 - 360 7.817637 60.063071 20.03905 1.6675096 20.272193 - 380 8.227901 60.065025 20.039703 1.6655606 20.248499 - 400 8.6359458 60.066775 20.040289 1.6638152 20.227279 -Loop time of 8.63894 on 1 procs for 400 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000214577 (0.00248383) -Outpt time (%) = 0.0595214 (0.68899) -Other time (%) = 8.5792 (99.3085) - -Nlocal: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# heating -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -12 12 -12 12 -fix_modify AtC transfer fix electron_temperature lbc 20. -fix_modify AtC transfer fix electron_temperature rbc 20. -#fix_modify AtC extrinsic exchange off -#fix_modify AtC transfer fix temperature lbc 20. -#fix_modify AtC transfer fix temperature rbc 20. -#fix_modify AtC extrinsic electron_integration lockstep -#fix_modify AtC transfer source electron_temperature all 1000.0 -fix_modify AtC transfer source electron_temperature all 0.521981 -run 400 -Memory usage per processor = 0.412468 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 400 0 60.066775 20.040289 1.6638152 20.227279 - 420 0.46465707 60.074057 20.042563 1.7526734 21.206964 - 440 0.93380594 60.08642 20.046435 1.7697616 21.398727 - 460 1.4028659 60.099602 20.050578 1.7726213 21.43082 - 480 1.872489 60.112889 20.054768 1.7731138 21.436346 - 500 2.341527 60.126162 20.058968 1.7732124 21.437452 - 520 2.8146279 60.139402 20.063168 1.7732452 21.437821 - 540 3.2863479 60.152606 20.067367 1.773267 21.438066 - 560 3.7559209 60.165773 20.071564 1.7732869 21.438289 - 580 4.2253721 60.178904 20.075757 1.7733063 21.438507 - 600 4.696142 60.191997 20.079946 1.7733256 21.438723 - 620 5.164628 60.205055 20.084131 1.7733447 21.438937 - 640 5.633961 60.218075 20.08831 1.7733637 21.43915 - 660 6.1026099 60.23106 20.092484 1.7733825 21.439362 - 680 6.5716951 60.244008 20.096653 1.7734013 21.439572 - 700 7.0413561 60.256919 20.100815 1.7734199 21.439781 - 720 7.5101869 60.269795 20.10497 1.7734384 21.439989 - 740 7.9797149 60.282635 20.109119 1.7734568 21.440195 - 760 8.4487319 60.295439 20.11326 1.7734751 21.4404 - 780 8.9184639 60.308207 20.117395 1.7734932 21.440604 - 800 9.3883049 60.320939 20.121522 1.7735113 21.440807 -Loop time of 9.39129 on 1 procs for 400 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000202179 (0.00215284) -Outpt time (%) = 0.0597332 (0.636049) -Other time (%) = 9.33135 (99.3618) - -Nlocal: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# relaxation -fix_modify AtC transfer remove_source electron_temperature all -run 400 -Memory usage per processor = 0.412468 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 800 0 60.320939 20.121522 1.7735113 21.440807 - 820 0.46552801 60.326208 20.123317 1.6666305 20.24139 - 840 0.93443298 60.326191 20.123452 1.6491438 20.045155 - 860 1.4037609 60.325301 20.123302 1.6462322 20.012481 - 880 1.87309 60.324267 20.123096 1.6457454 20.007018 - 900 2.341542 60.323212 20.122873 1.6456621 20.006083 - 920 2.810395 60.322156 20.122641 1.6456459 20.005902 - 940 3.279598 60.321102 20.122402 1.645641 20.005846 - 960 3.7478158 60.320051 20.122158 1.645638 20.005813 - 980 4.21626 60.319003 20.121908 1.6456354 20.005783 - 1000 4.6847739 60.317957 20.121654 1.6456328 20.005754 - 1020 5.1538019 60.316914 20.121396 1.6456303 20.005726 - 1040 5.622643 60.315874 20.121135 1.6456279 20.005699 - 1060 6.0918579 60.314837 20.120871 1.6456255 20.005672 - 1080 6.561069 60.313803 20.120603 1.6456231 20.005645 - 1100 7.0291269 60.312771 20.120334 1.6456208 20.005619 - 1120 7.497472 60.311742 20.120061 1.6456185 20.005593 - 1140 7.9661739 60.310716 20.119787 1.6456162 20.005568 - 1160 8.4346058 60.309693 20.119511 1.645614 20.005543 - 1180 8.9034901 60.308673 20.119234 1.6456118 20.005519 - 1200 9.373548 60.307655 20.118954 1.6456097 20.005495 -Loop time of 9.37655 on 1 procs for 400 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000205755 (0.00219436) -Outpt time (%) = 0.0598149 (0.637921) -Other time (%) = 9.31653 (99.3599) - -Nlocal: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_two_temperature/temp.init b/examples/USER/atc/bar1d_two_temperature/temp.init deleted file mode 100644 index 45eec7c967..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/temp.init +++ /dev/null @@ -1,6935 +0,0 @@ -LAMMPS data file from restart file: timestep = 1000, procs = 1 - -3456 atoms - -1 atom types - --64.86 64.86 xlo xhi --16.215 16.215 ylo yhi --16.215 16.215 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 -63.50875 -14.86375 -14.86375 0 0 0 -2 1 -60.80625 -12.16125 -14.86375 0 0 0 -3 1 -60.80625 -14.86375 -12.16125 0 0 0 -4 1 -63.50875 -12.16125 -12.16125 0 0 0 -5 1 -58.10375 -14.86375 -14.86375 0 0 0 -6 1 -55.40125 -12.16125 -14.86375 0 0 0 -7 1 -55.40125 -14.86375 -12.16125 0 0 0 -8 1 -58.10375 -12.16125 -12.16125 0 0 0 -9 1 -52.6882431683 -15.0292653969 -14.7711101576 0 0 0 -10 1 -49.9859690738 -12.2194498013 -15.066569253 0 0 0 -11 1 -49.9058690551 -14.8616600117 -12.225677753 0 0 0 -12 1 -52.7982268173 -12.2365163158 -12.3645268929 0 0 0 -13 1 -47.2789541291 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-0.000653069342304 -8.59835246664e-05 7.29008318846e-05 -3443 -0.000376629701888 -0.000345768803551 -6.99857753758e-05 -3444 0.000371869323487 6.16512970482e-05 0.000267388732885 -3445 0.000126033754376 0.00131748801388 -0.000392755024403 -3446 -0.000504709391121 -0.000174709424119 -0.000443637489907 -3447 -0.00116460836953 0.00101606570667 -0.000184889394401 -3448 -0.000470730763731 0.000531387638563 0.000218614842349 -3449 0 0 0 -3450 0 0 0 -3451 0 0 0 -3452 0 0 0 -3453 0 0 0 -3454 0 0 0 -3455 0 0 0 -3456 0 0 0 diff --git a/examples/USER/atc/bar1d_two_temperature/uniform_exchange.log b/examples/USER/atc/bar1d_two_temperature/uniform_exchange.log deleted file mode 100644 index d2b09415e2..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/uniform_exchange.log +++ /dev/null @@ -1,672 +0,0 @@ -LAMMPS (7 Jul 2009) -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions with full periodic boundary conditions. -# initial electron and phonon temperatures are different and then allowed to -# relax. -# - -units real -atom_style atomic -boundary p p p - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 - -pair_style lj/cut 13.5 - -read_data uniform_exchange_init.data - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 1 by 1 by 1 processor grid - 3456 atoms - 3456 velocities - -region simRegion block -12 12 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 - -# specify interal/ghost atoms -region mdInternal block -12 12 -3 3 -3 3 -group internal region mdInternal -3456 atoms in group internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC fem create mesh 4 1 1 feRegion p p p - -# fix a temperature -fix_modify AtC transfer fix temperature all 20.0 -fix_modify AtC transfer fix electron_temperature all 30.0 - -timestep 5.0 - -# output -thermo_style custom step pe temp f_AtC[2] f_AtC[4] -thermo 10 - -# equilibrate MD field -fix_modify AtC transfer thermal control rescale 13 -run 500 -Memory usage per processor = 21.0377 Mbytes -Step PotEng Temp AtC[2] AtC[4] - 0 -6783.1469 40 20 30 - 10 -6735.22 35.347373 20 30 - 20 -6638.0676 13.590854 20 30 - 30 -6546.9613 16.073857 20 30 - 40 -6490.431 19.681958 20 30 - 50 -6479.6344 18.576331 20 30 - 60 -6478.1607 19.820313 20 30 - 70 -6466.4024 19.347063 20 30 - 80 -6460.4965 20.043544 20 30 - 90 -6475.7847 21.525054 20 30 - 100 -6506.4571 22.734929 20 30 - 110 -6537.5028 21.72233 20 30 - 120 -6560.5557 20.545507 20 30 - 130 -6574.1125 20.005789 20 30 - 140 -6580.4816 20.638888 20 30 - 150 -6583.1325 20.170952 20 30 - 160 -6585.5219 20.117764 20 30 - 170 -6590.0974 20.060397 20 30 - 180 -6596.3875 20.679965 20 30 - 190 -6600.9942 20.347234 20 30 - 200 -6601.4311 19.975895 20 30 - 210 -6598.8067 19.945866 20 30 - 220 -6595.9852 19.679031 20 30 - 230 -6595.1077 19.944269 20 30 - 240 -6595.9943 20.070388 20 30 - 250 -6596.6556 20.011201 20 30 - 260 -6595.7678 20.005789 20 30 - 270 -6593.2664 19.759981 20 30 - 280 -6589.8904 19.770089 20 30 - 290 -6586.5561 19.876762 20 30 - 300 -6583.355 19.976674 20 30 - 310 -6580.8402 19.728887 20 30 - 320 -6579.781 19.931828 20 30 - 330 -6579.6954 20.004298 20 30 - 340 -6579.3344 19.991891 20 30 - 350 -6577.9943 19.863213 20 30 - 360 -6576.2366 19.850666 20 30 - 370 -6575.6064 19.992817 20 30 - 380 -6577.2176 20.076185 20 30 - 390 -6580.379 20.005789 20 30 - 400 -6584.1107 20.372789 20 30 - 410 -6587.9805 20.271504 20 30 - 420 -6590.8266 20.093685 20 30 - 430 -6591.9592 20.011482 20 30 - 440 -6592.611 20.077122 20 30 - 450 -6593.5045 20.07691 20 30 - 460 -6593.8748 20.010686 20 30 - 470 -6593.217 19.98456 20 30 - 480 -6591.7933 19.843386 20 30 - 490 -6589.9573 19.837677 20 30 - 500 -6587.2689 19.832888 20 30 -Loop time of 35.8006 on 1 procs for 500 steps with 3456 atoms - -Pair time (%) = 15.2531 (42.6057) -Neigh time (%) = 6.75833 (18.8777) -Comm time (%) = 0.191267 (0.534258) -Outpt time (%) = 0.0041759 (0.0116643) -Other time (%) = 13.5937 (37.9707) - -Nlocal: 3456 ave 3456 max 3456 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 17500 ave 17500 max 17500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.15129e+06 ave 1.15129e+06 max 1.15129e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.30259e+06 ave 2.30259e+06 max 2.30259e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2302588 -Ave neighs/atom = 666.258 -Neighbor list builds = 50 -Dangerous builds = 0 - -# relax -fix_modify AtC transfer output uniform_exchangeFE 100 text -fix_modify AtC transfer atomic_output uniform_exchangeMD 10000 -fix_modify AtC transfer filter type exponential -fix_modify AtC transfer filter scale 5.0e2 -fix_modify AtC transfer filter on -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer unfix electron_temperature all -fix_modify AtC transfer thermal control flux - -# run with FE -run 5000 -Memory usage per processor = 21.4955 Mbytes -Step PotEng Temp AtC[2] AtC[4] - 500 -6587.2689 19.832888 20 30 - 510 -6583.6679 19.63388 19.99067 29.921403 - 520 -6580.4044 19.4659 19.964127 29.843272 - 530 -6578.0632 19.385557 19.929008 29.765503 - 540 -6576.7688 19.408522 19.894578 29.688066 - 550 -6577.5441 19.634386 19.875758 29.611022 - 560 -6580.0311 20.033795 19.890374 29.53457 - 570 -6582.692 20.453287 19.943612 29.459004 - 580 -6584.4988 20.792547 20.027892 29.384591 - 590 -6584.8106 20.986314 20.129173 29.311509 - 600 -6583.0642 20.973001 20.22873 29.239803 - 610 -6579.3187 20.764598 20.306625 29.16936 - 620 -6575.2098 20.510316 20.35374 29.099949 - 630 -6571.8246 20.325666 20.375584 29.031339 - 640 -6569.5494 20.242631 20.383183 28.96337 - 650 -6568.5339 20.279067 20.388293 28.895976 - 660 -6569.1807 20.481137 20.404722 28.82919 - 670 -6571.8804 20.888192 20.449466 28.763169 - 680 -6575.8853 21.427508 20.536803 28.698198 - 690 -6578.9633 21.878185 20.664173 28.634605 - 700 -6578.9118 22.022484 20.807267 28.572603 - 710 -6575.3784 21.818747 20.931312 28.51215 - 720 -6570.6353 21.492481 21.01549 28.452979 - 730 -6567.3963 21.301197 21.066664 28.39478 - 740 -6566.2643 21.309502 21.105617 28.337373 - 750 -6566.5396 21.457094 21.149722 28.280738 - 760 -6567.3538 21.656064 21.206898 28.224948 - 770 -6568.3366 21.872173 21.278393 28.170108 - 780 -6569.7079 22.127021 21.365289 28.116326 - 790 -6571.8911 22.460621 21.472163 28.063731 - 800 -6573.915 22.778464 21.601239 28.012488 - 810 -6573.25 22.83355 21.736318 27.962706 - 820 -6568.3888 22.472517 21.841822 27.914274 - 830 -6561.7617 21.926658 21.890085 27.866811 - 840 -6557.7119 21.622644 21.892222 27.81988 - 850 -6557.6644 21.705712 21.886316 27.773274 - 860 -6559.1067 21.938106 21.89967 27.727064 - 870 -6558.3139 21.958478 21.924594 27.681388 - 880 -6555.286 21.753082 21.935245 27.636218 - 890 -6553.5069 21.670608 21.929199 27.591405 - 900 -6554.6754 21.873951 21.93129 27.546912 - 910 -6557.3535 22.227866 21.961833 27.502902 - 920 -6559.804 22.562976 22.023052 27.459614 - 930 -6561.1035 22.79027 22.104812 27.417244 - 940 -6561.0754 22.886975 22.193563 27.375888 - 950 -6559.6583 22.843876 22.275637 27.335535 - 960 -6557.4925 22.726414 22.340854 27.296074 - 970 -6556.6435 22.735242 22.393663 27.257372 - 980 -6558.3713 22.994521 22.455738 27.219413 - 990 -6560.8396 23.325967 22.542517 27.182345 - 1000 -6561.3932 23.466884 22.643974 27.146328 - 1010 -6558.92 23.310436 22.73347 27.111357 - 1020 -6554.7313 22.97887 22.788548 27.077224 - 1030 -6551.9728 22.778205 22.811405 27.043641 - 1040 -6552.7121 22.918294 22.830752 27.010464 - 1050 -6555.4107 23.25518 22.874224 26.977793 - 1060 -6557.2332 23.507029 22.942583 26.945836 - 1070 -6557.3475 23.592787 23.019287 26.914715 - 1080 -6556.597 23.589643 23.091387 26.884426 - 1090 -6555.4951 23.548501 23.154448 26.854904 - 1100 -6553.7313 23.441062 23.204214 26.826055 - 1110 -6551.9517 23.328444 23.237874 26.797754 - 1120 -6551.0782 23.301201 23.26207 26.769892 - 1130 -6550.2773 23.281684 23.282808 26.742424 - 1140 -6549.0221 23.216408 23.297021 26.715309 - 1150 -6547.9388 23.165837 23.304079 26.688486 - 1160 -6547.5388 23.17981 23.308483 26.661913 - 1170 -6549.0771 23.386392 23.322795 26.635614 - 1180 -6552.9501 23.82246 23.368332 26.609757 - 1190 -6556.3527 24.216018 23.451529 26.584629 - 1200 -6556.0233 24.248394 23.546626 26.56043 - 1210 -6551.6739 23.885282 23.613811 26.53707 - 1220 -6546.3396 23.413349 23.631352 26.51421 - 1230 -6543.8694 23.214363 23.6148 26.491499 - 1240 -6545.2248 23.388954 23.601111 26.468824 - 1250 -6548.9978 23.804744 23.619657 26.446347 - 1260 -6552.0331 24.153528 23.675151 26.42436 - 1270 -6551.2447 24.130608 23.740189 26.403048 - 1280 -6546.9419 23.761466 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25.32227 25.372919 25.302184 - 5490 -6538.1542 25.336104 25.386457 25.302798 - 5500 -6536.874 25.212637 25.393998 25.303497 -Loop time of 478.494 on 1 procs for 5000 steps with 3456 atoms - -Pair time (%) = 152.419 (31.8539) -Neigh time (%) = 67.4687 (14.1002) -Comm time (%) = 1.95807 (0.409215) -Outpt time (%) = 0.0418682 (0.00875) -Other time (%) = 256.606 (53.6279) - -Nlocal: 3456 ave 3456 max 3456 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 17500 ave 17500 max 17500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.15063e+06 ave 1.15063e+06 max 1.15063e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 2.30127e+06 ave 2.30127e+06 max 2.30127e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2301266 -Ave neighs/atom = 665.876 -Neighbor list builds = 500 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_two_temperature/uniform_exchange_init.data b/examples/USER/atc/bar1d_two_temperature/uniform_exchange_init.data deleted file mode 100644 index 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-0.00143972352603 -0.000484253690761 0.000496724159625 -3453 -0.000944354988016 -0.00026176370814 -0.00071095261776 -3454 -0.0013336037697 -0.000274059790107 0.00131805369206 -3455 -0.0013842678082 -0.00121773902928 0.00128453177298 -3456 0.000390706846122 0.000865511388513 -0.00105327519825 diff --git a/examples/USER/atc/bar1d_two_temperature/uniform_heating.log b/examples/USER/atc/bar1d_two_temperature/uniform_heating.log deleted file mode 100644 index cd112bfa75..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/uniform_heating.log +++ /dev/null @@ -1,91 +0,0 @@ - -# make thermo output the correct temperature by removing ghost dof -# variable xdof equal 3*count(ghost) -# compute_modify thermo_temp extra ${xdof} - -# equilibrate MD field -timestep 5 -run 400 -Memory usage per processor = 12.6012 Mbytes -Step CPU PotEng TotEng Temp AtC[1] AtC[2] - 0 0 -4406.6687 -4200.7544 29.995658 206.60693 20 - 100 4.374239 -4258.7421 -4155.7253 15.006513 206.60693 20 - 200 8.7224889 -4317.7651 -4214.7483 15.006513 206.60693 20 - 300 13.107087 -4308.7092 -4205.6924 15.006513 206.60693 20 - 400 17.471487 -4305.0489 -4202.0322 15.006513 206.60693 20 -Loop time of 17.4723 on 1 procs for 400 steps with 2304 atoms - -Pair time (%) = 7.26201 (41.563) -Neigh time (%) = 3.21221 (18.3845) -Comm time (%) = 0.0692339 (0.396249) -Outpt time (%) = 0.0033679 (0.0192756) -Other time (%) = 6.92549 (39.637) - -Nlocal: 2304 ave 2304 max 2304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8512 ave 8512 max 8512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708396 ave 708396 max 708396 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.41679e+06 ave 1.41679e+06 max 1.41679e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1416792 -Ave neighs/atom = 614.927 -Neighbor list builds = 40 -Dangerous builds = 0 - -# change thermostat -fix_modify AtC transfer output uniform_heatingFE 100 text -fix_modify AtC transfer unfix temperature all -fix_modify AtC transfer thermal control flux - -# fix boundary -fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -12 12 -12 12 -fix_modify AtC transfer fix temperature lbc 20. -fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -12 12 -12 12 -fix_modify AtC transfer fix temperature rbc 20. - - -# add source -fix_modify AtC transfer internal_quadrature on -#fix_modify AtC transfer source temperature all 0.01 -fix_modify AtC transfer source temperature all 6.3363e-10 - -# run with FE -reset_timestep 0 -run 1000 -Memory usage per processor = 12.8301 Mbytes -Step CPU PotEng TotEng Temp AtC[1] AtC[2] - 0 0 -4305.0489 -4202.0322 15.006513 206.60693 20 - 100 4.999783 -4284.0298 -4161.843 17.799024 245.0222 23.187441 - 200 10.004533 -4271.7421 -4126.3033 21.186144 291.62708 27.054401 - 300 14.997962 -4252.1549 -4092.7431 23.221608 319.6337 29.378203 - 400 19.994763 -4243.1541 -4066.5034 25.732803 354.18694 32.245199 - 500 24.995776 -4220.6621 -4038.0194 26.605674 366.2029 33.242202 - 600 30.001314 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 - 700 35.011217 -4214.2511 -3996.8157 31.673926 435.9421 39.028694 - 800 40.015315 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 - 900 45.030258 -4186.3755 -3963.2872 32.497398 447.23921 39.966052 - 1000 50.05034 -4182.9374 -3949.4046 34.018854 468.17469 41.703138 -Loop time of 50.0512 on 1 procs for 1000 steps with 2304 atoms - -Pair time (%) = 18.1533 (36.2694) -Neigh time (%) = 8.00558 (15.9948) -Comm time (%) = 0.15968 (0.319034) -Outpt time (%) = 0.00851512 (0.0170128) -Other time (%) = 23.7241 (47.3998) - -Nlocal: 2304 ave 2304 max 2304 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8512 ave 8512 max 8512 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 703501 ave 703501 max 703501 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.407e+06 ave 1.407e+06 max 1.407e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1407002 -Ave neighs/atom = 610.678 -Neighbor list builds = 100 -Dangerous builds = 0 diff --git a/examples/USER/atc/bar1d_two_temperature/uniform_heating_init.data b/examples/USER/atc/bar1d_two_temperature/uniform_heating_init.data deleted file mode 100644 index 2e58c10437..0000000000 --- a/examples/USER/atc/bar1d_two_temperature/uniform_heating_init.data +++ /dev/null @@ -1,4631 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -2304 atoms - -1 atom types - --43.24 43.24 xlo xhi --16.215 16.215 ylo yhi --16.215 16.215 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 -41.88875 -14.86375 -14.86375 0 0 0 -2 1 -39.18625 -12.16125 -14.86375 0 0 0 -3 1 -39.18625 -14.86375 -12.16125 0 0 0 -4 1 -41.88875 -12.16125 -12.16125 0 0 0 -5 1 -36.48375 -14.86375 -14.86375 0 0 0 -6 1 -33.78125 -12.16125 -14.86375 0 0 0 -7 1 -33.78125 -14.86375 -12.16125 0 0 0 -8 1 -36.48375 -12.16125 -12.16125 0 0 0 -9 1 -31.07875 -14.86375 -14.86375 0 0 0 -10 1 -28.37625 -12.16125 -14.86375 0 0 0 -11 1 -28.37625 -14.86375 -12.16125 0 0 0 -12 1 -31.07875 -12.16125 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