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LAMMPS (28 Jun 2016-ICMS)
# SPC/E water box benchmark
# This is HAdResS setup for simulation of water molecules.
# The water molecules are simulated and coupled into two resolution:
# High resolution in which atomistic SPC/E forcefields are present and
# Low resolution in which coarse-grained WCA forcefield is computed.
# For more information see Documentation and the follwoing paper:
# Heidari et al., Eur. Phys. J. Special Topics, 2016.
# You need to have the file "restart.waterT300.50000" for running the script.
# Thus you need to run first the equillibration script (LongSetup) for 50000 timestep,
# and then set it as the restart file.
units real
atom_style full/hars
boundary p p p
#read_data HAdResS_SPC.data
shell "test -f ../Relaxation/restart.waterT300 || echo 'Please run the input in the folder Relaxation first'"
read_restart ../Relaxation/restart.waterT300
orthogonal box = (-98.9588 -19.7918 -19.7918) to (98.9588 19.7918 19.7918)
8 by 1 by 1 MPI processor grid
30720 atoms
23040 bonds
11520 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
variable root index waterT300
variable Nrun equal 10000
variable Nf equal 100
variable Ne equal 10
variable Nr equal ${Nf}/${Ne}
variable Nr equal 100/${Ne}
variable Nr equal 100/10
variable Ndump equal 500
variable Nrestart equal 10000
variable Nr_rdf equal 0.5*${Nrun}/${Ne}
variable Nr_rdf equal 0.5*10000/${Ne}
variable Nr_rdf equal 0.5*10000/10
variable Comp_AT_Size equal 60.0
variable Comp_HY_Size equal 25.0
variable Hyb_Shape string slab
variable Comp_Dens_nMolType equal 1
variable Comp_Pres_Switch equal 1
variable Comp_Pres_Start equal 150000
variable Comp_Pres_End equal 300000
variable Comp_Pres_Freq equal 1000
variable Comp_Pres_Lambda_Size equal 0.02
variable Comp_Dens_Switch equal 1
variable Comp_Dens_Start equal 500000
variable Comp_Dens_End equal 900000
variable Comp_Dens_Freq equal 1000
variable Comp_Dens_Alpha equal 4.0
variable Comp_Dens_Sigma equal 6.0
variable Comp_Dens_Range_Int equal 2.0
variable Comp_Dens_Bin_Size equal 1.5
variable Comp_Dens_Ref_Dens equal 0.1
variable Load_File_Flag equal 0
variable Text equal 300.0
variable Pext equal 1.0
pair_style hybrid/overlay lj/cut/hars/cg 2.469416506 0 0 lj/cut/coul/dsf/hars/at 0.2 10.0 12.0 0 0
pair_coeff * * lj/cut/hars/cg 1.0 2.2
pair_coeff 1 1 lj/cut/coul/dsf/hars/at 0.15535 3.166
pair_coeff * 2 lj/cut/coul/dsf/hars/at 0.0000 0.0000
pair_modify shift yes
#######################################################################
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
#special_bonds lj/cut/coul/dsf/hars/at 0.0 0.0 0.5
special_bonds lj/coul 0.0 0.0 0.5
neighbor 2.0 bin
neigh_modify every 1 delay 2 check yes
fix LAMBDACALC all lambdah/calc ${Comp_Dens_nMolType} ${Comp_HY_Size} ${Comp_AT_Size} ${Comp_Pres_Switch} ${Comp_Pres_Lambda_Size} ${Comp_Pres_Freq} ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 ${Comp_HY_Size} ${Comp_AT_Size} ${Comp_Pres_Switch} ${Comp_Pres_Lambda_Size} ${Comp_Pres_Freq} ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 ${Comp_AT_Size} ${Comp_Pres_Switch} ${Comp_Pres_Lambda_Size} ${Comp_Pres_Freq} ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 ${Comp_Pres_Switch} ${Comp_Pres_Lambda_Size} ${Comp_Pres_Freq} ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 ${Comp_Pres_Lambda_Size} ${Comp_Pres_Freq} ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 ${Comp_Pres_Freq} ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 ${Comp_Pres_Start} ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 ${Comp_Pres_End} ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 ${Hyb_Shape} ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab ${Comp_Dens_Switch} ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 ${Comp_Dens_Bin_Size} ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 ${Comp_Dens_Freq} ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 ${Comp_Dens_Start} ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 ${Comp_Dens_End} ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 900000 ${Comp_Dens_Sigma} ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 900000 6 ${Comp_Dens_Range_Int} ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 900000 6 2 ${Comp_Dens_Ref_Dens} ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 900000 6 2 0.1 ${Comp_Dens_Alpha} ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 900000 6 2 0.1 4 ${Load_File_Flag}
fix LAMBDACALC all lambdah/calc 1 25 60 1 0.02 1000 150000 300000 slab 1 1.5 1000 500000 900000 6 2 0.1 4 0
nmoltypes= 1
Length_Hyb= 25.000000
Length_ATRegion= 60.000000
Pressure_Comp_Flag= 1
Pressure_lambda_Increment= 0.020000
Pressure_Update_Frequency= 1000
Pressure_Update_Time_Begin= 150000
Pressure_Update_Time_End= 300000
Density_Comp_Flag= 1
Density_Bin_Size= 1.500000
Density_Update_Frequency= 1000
Density_Update_Time_Begin= 500000
Density_Update_Time_End= 900000
Density_Sigma_Gauss= 6.000000
Density_Gauss_Int_Range= 2
Density_Ref= 0.100000
Comp_Density_Scaling_factor_H = 4.000000
Load_File_Flag = 0
Center_box = 0.000000 0.000000 0.000000
Density_Bin_Size = 1.500000
Density_Bin_Num = 131
x0lo= -98.958777
x0hi= 98.958777
x0BoxSize= 197.917555
d1= -55.000000
d2= 30.000000
moltype1
fix 1 all shake 0.0001 20 0 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
10240 = # of frozen angles
fix 3 all nve
fix 4 all langevin 300.0 300.0 100 9892571
timestep 1.0
########################################################################
compute FFX all property/atom fx
compute SumFFX all reduce sum c_FFX
compute FFY all property/atom fy
compute SumFFY all reduce sum c_FFY
compute FFZ all property/atom fz
compute SumFFZ all reduce sum c_FFZ
compute T all temp
fix TempAve all ave/time ${Ne} ${Nr} ${Nf} c_T
fix TempAve all ave/time 10 ${Nr} ${Nf} c_T
fix TempAve all ave/time 10 10 ${Nf} c_T
fix TempAve all ave/time 10 10 100 c_T
compute Pperatom all stress/atom NULL
variable Patom atom -1.0*c_Pperatom[1]/(3*0.5*(yhi-ylo)*(zhi-zlo))
variable P equal press
fix PressAve all ave/time ${Ne} ${Nr} ${Nf} v_P
fix PressAve all ave/time 10 ${Nr} ${Nf} v_P
fix PressAve all ave/time 10 10 ${Nf} v_P
fix PressAve all ave/time 10 10 100 v_P
compute xbin all chunk/atom bin/1d x lower 3.0
fix PressureP all ave/chunk 5 100 500 xbin v_Patom ave one file Pres.profile
fix DensityD all ave/chunk 5 100 500 xbin density/number ave one file Dens.profile
compute rdf all rdf 100 1 1 # oxygen-oxygen
fix rdf all ave/time 10 1000 10000 c_rdf file O.rdf mode vector
########################################################################
thermo_style custom step temp f_TempAve press f_PressAve density ke ebond eangle evdwl ecoul etotal c_SumFFX c_SumFFY c_SumFFZ
thermo ${Nf}
thermo 100
#dump 2 all custom 500 wat.lammpstrj id type x y z vx vy vz
restart ${Nrestart} restart.${root}
restart 10000 restart.${root}
restart 10000 restart.waterT300
run ${Nrun}
run 10000
CG_H_AdResS_allocated flag = 0
CG_lambda_Increment= 0.020000
CG_Bin_Num= 50
CG_Update_Frequency= 1000
CG_Update_Time_Begin= 150000
CG_Update_Time_End= 300000
CG_Pressure_Comp_Flag= 1
CG_Density_Comp_Flag= 1
CG_Hybrid_Style= 0
AT_H_AdResS_allocated flag = 0
AT_lambda_Increment= 0.020000
AT_Bin_Num= 50
AT_Update_Frequency= 1000
AT_Update_Time_Begin= 150000
AT_Update_Time_End= 300000
AT_Pressure_Comp_Flag= 1
Neighbor list info ...
3 neighbor list requests
update every 1 steps, delay 2 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7 -> bins = 29 6 6
Memory usage per processor = 28.8798 Mbytes
Step Temp TempAve Press PressAve Density KinEng E_bond E_angle E_vdwl E_coul TotEng SumFFX SumFFY SumFFZ
5000 300.98135 0 1348.8989 0 0.98781835 18373.108 0 0 0 -414596.88 -396223.77 -1976.5581 538.89606 -1104.465
5100 290.40496 291.14153 -1462.1622 -1592.7063 0.98781835 17727.483 0 0 10193.697 -470688.5 -442767.32 2840.5975 -4433.1545 -1262.3351
5200 298.68277 296.01227 -1593.0109 -1445.7208 0.98781835 18232.794 0 0 10146.092 -470607.81 -442228.92 2837.75 1444.0887 -1236.729
5300 297.33875 299.49635 -931.55111 -1250.6547 0.98781835 18150.749 0 0 10132.99 -470471.93 -442188.2 -2980.5906 1784.2046 1677.2507
5400 303.81212 300.12635 -981.26527 -979.56187 0.98781835 18545.91 0 0 10090.967 -470406.89 -441770.01 -1657.1553 -1301.6016 -4917.9595
5500 301.8362 303.41287 -1138.4997 -987.56077 0.98781835 18425.291 0 0 10278.469 -470766.55 -442062.79 -436.33419 -4055.9181 1649.5262
5600 303.98346 300.77481 -919.01173 -1259.8401 0.98781835 18556.369 0 0 10014.503 -470446.54 -441875.66 -1948.7084 -512.92807 2332.2965
5700 303.919 303.20311 -697.17304 -818.97607 0.98781835 18552.434 0 0 10238.327 -470788.55 -441997.79 -1348.8447 2048.7476 1898.6903
5800 301.99303 302.58175 -1216.562 -1125.2579 0.98781835 18434.865 0 0 10195.301 -470753.88 -442123.72 -3668.7546 -269.43271 5711.6678
5900 300.35244 301.35071 -680.18578 -877.30068 0.98781835 18334.717 0 0 10162.151 -470879.29 -442382.43 1510.2157 1654.6884 -2431.0001
6000 304.6225 301.55546 -813.48644 -977.06385 0.98781835 18595.379 0 0 10255.279 -471047.63 -442196.97 458.50095 -860.06094 -622.83445
6100 300.96966 301.26457 -732.38594 -628.15609 0.98781835 18372.394 0 0 10365.458 -471186.23 -442448.37 3082.0957 -4797.9262 1480.9684
6200 301.52756 301.19404 -227.80462 -927.43909 0.98781835 18406.451 0 0 10334.232 -471348.54 -442607.86 3475.502 -4489.9027 1104.61
6300 302.00258 302.06685 -1079.2678 -513.3666 0.98781835 18435.448 0 0 10376.813 -471446.38 -442634.12 -6500.0015 278.14346 -182.74988
6400 302.62028 300.27558 -1289.7452 -768.39379 0.98781835 18473.155 0 0 10220.51 -471367.69 -442674.03 -270.60882 -565.2957 479.37776
6500 302.68075 304.06913 -543.38821 -1020.8651 0.98781835 18476.846 0 0 10336.233 -471425.9 -442612.82 3212.2806 1279.7582 1226.023
6600 300.72313 302.09863 -679.73343 -443.52743 0.98781835 18357.346 0 0 10510.26 -471721.26 -442853.65 5220.2398 2133.0729 2348.6721
6700 299.60434 301.49188 -484.16876 -513.76731 0.98781835 18289.05 0 0 10505.617 -471861.84 -443067.17 90.932728 442.74789 563.40741
6800 301.40403 301.96006 -346.94301 -368.5409 0.98781835 18398.91 0 0 10541.016 -472025.02 -443085.09 -2195.3696 1948.8049 -820.62184
6900 297.72487 299.99312 -633.23024 -549.3545 0.98781835 18174.319 0 0 10291.715 -471909.22 -443443.18 -1428.698 1176.2352 -1824.881
7000 299.29701 298.76232 -842.99564 -687.99029 0.98781835 18270.289 0 0 10463.86 -472140.66 -443406.51 -2529.4405 907.55668 -2326.61
7100 299.83553 301.43866 -336.8447 -584.78474 0.98781835 18303.163 0 0 10392.802 -472193.64 -443497.67 3550.1123 243.35716 -155.5921
7200 299.72302 298.86073 -765.69881 -542.54389 0.98781835 18296.295 0 0 10484.033 -472335.18 -443554.85 -2615.0252 -1989.7784 465.40081
7300 302.6045 301.78897 -1068.8143 -927.87368 0.98781835 18472.192 0 0 10396.342 -472275.96 -443407.43 -3875.1698 1910.2125 -1967.3927
7400 301.55052 300.83844 -644.80372 -630.79668 0.98781835 18407.853 0 0 10521.468 -472423.01 -443493.69 2625.7897 2903.3867 1259.8866
7500 301.88918 301.41671 -666.71695 -478.36517 0.98781835 18428.526 0 0 10566.559 -472554.32 -443559.24 747.45451 1590.5072 -1790.4037
7600 301.72065 302.91795 -280.69248 -524.32517 0.98781835 18418.238 0 0 10639.133 -472703.98 -443646.6 4473.0833 2432.2048 2332.9728
7700 302.2192 301.22656 -133.53767 -202.23532 0.98781835 18448.672 0 0 10551.733 -472713.58 -443713.17 -5829.436 480.22229 -3958.6321
7800 304.12032 303.75951 2.8575821 -217.11778 0.98781835 18564.724 0 0 10695.243 -472761.48 -443501.51 6212.0498 -1428.4704 3552.0161
7900 301.31207 303.94835 -215.07132 -242.88989 0.98781835 18393.297 0 0 10693.321 -472950.41 -443863.79 7150.8042 2895.5653 -2239.7889
8000 304.32474 303.39194 -353.3991 -273.32238 0.98781835 18577.202 0 0 10905.955 -473340.61 -443857.46 1048.7685 -1376.2378 -722.65247
8100 300.12242 303.27165 -329.03715 -608.58412 0.98781835 18320.676 0 0 10787.559 -473281.18 -444172.94 -442.61056 -764.56302 -3587.6534
8200 302.2849 299.94049 56.778443 -408.44288 0.98781835 18452.682 0 0 10725.477 -473394.33 -444216.17 -2332.8609 1584.1262 -1463.0049
8300 301.42313 301.66331 -92.148682 -238.3455 0.98781835 18400.076 0 0 10973.676 -473567.63 -444193.87 -2105.9529 2956.8509 5606.272
8400 302.3193 301.62584 -308.48526 -118.35601 0.98781835 18454.782 0 0 10880.455 -473546.58 -444211.35 221.53378 151.77481 -1956.7539
8500 303.28884 301.8969 -160.83958 -177.82068 0.98781835 18513.967 0 0 10950.91 -473637.65 -444172.77 693.15061 -1539.2603 -2444.9964
8600 303.28838 303.33409 399.77944 13.038419 0.98781835 18513.938 0 0 10904.554 -473726.6 -444308.11 -4734.2155 -1433.2636 -3471.8686
8700 299.48627 301.66493 -102.58952 -64.382878 0.98781835 18281.843 0 0 10974.655 -473676.79 -444420.29 1946.1009 -2287.0718 2858.0435
8800 299.4343 299.46868 -395.21104 -240.672 0.98781835 18278.67 0 0 10981.629 -474121.38 -444861.08 -2416.9656 -1592.9086 1006.5113
8900 300.24299 299.60701 -329.52747 -194.58585 0.98781835 18328.036 0 0 11085.248 -474234.98 -444821.7 -956.52969 4451.0435 5593.4839
9000 299.68076 301.77828 -470.71487 -144.30937 0.98781835 18293.715 0 0 10855.55 -473910.93 -444761.66 -1914.438 898.54038 -679.09909
9100 304.73039 301.84779 141.81861 -339.77112 0.98781835 18601.965 0 0 11123.703 -474201.27 -444475.61 -631.29703 1502.2954 3450.8312
9200 301.97733 302.16358 -187.97887 -141.6439 0.98781835 18433.907 0 0 11126.091 -474269.96 -444709.96 -1132.3781 5264.892 -264.34004
9300 304.3232 303.74677 -180.06231 -301.89383 0.98781835 18577.108 0 0 10971.778 -474207.96 -444659.08 2163.812 2296.6873 -1389.4381
9400 301.4902 303.21815 -101.63471 -160.55838 0.98781835 18404.171 0 0 10899.398 -474169.67 -444866.1 -640.59633 -3139.3434 2054.6912
9500 301.55167 301.85202 92.749916 -230.91438 0.98781835 18407.923 0 0 11084.448 -474592.02 -445099.64 -4029.335 1045.2652 -3368.2502
9600 300.68231 301.02904 203.47236 -165.61569 0.98781835 18354.853 0 0 11099.354 -474697.39 -445243.19 1998.4242 -2059.8136 -1477.4371
9700 301.75974 301.3601 -270.86409 -33.532953 0.98781835 18420.624 0 0 11062.799 -474734.78 -445251.36 -745.59033 3608.4505 4797.6709
9800 300.18093 299.82407 27.343522 -48.73075 0.98781835 18324.247 0 0 11146.879 -474891.45 -445420.32 4106.5664 5399.7387 703.46311
9900 303.33919 301.90302 -21.624892 -40.200875 0.98781835 18517.04 0 0 11042.638 -474975.05 -445415.38 2141.3637 2783.3366 -2937.4674
10000 301.78662 302.19723 63.860573 122.21507 0.98781835 18422.265 0 0 11173.738 -474911.14 -445315.14 2600.235 1486.7281 -2934.9022
10100 301.61204 300.65631 -524.50166 -251.42736 0.98781835 18411.608 0 0 11078.172 -474878.42 -445388.64 -2452.964 -4686.2346 -616.7979
10200 304.75691 302.53336 425.97893 -140.02898 0.98781835 18603.583 0 0 11267.393 -475213.26 -445342.28 1926.1903 3489.0381 436.66219
10300 303.69663 304.40876 -87.495749 191.54722 0.98781835 18538.86 0 0 11272.88 -475338.76 -445527.03 4860.358 -1476.5528 1021.5687
10400 301.85327 302.39752 325.37871 111.21309 0.98781835 18426.334 0 0 11335.493 -475373.89 -445612.06 1371.2193 2774.4762 399.0908
10500 302.47089 302.07819 112.66087 153.21744 0.98781835 18464.036 0 0 11202.35 -475304.46 -445638.07 6294.3728 3966.2386 142.62301
10600 302.44667 300.44724 9.4739609 -252.91856 0.98781835 18462.557 0 0 11309.754 -475606.11 -445833.8 -2062.9556 500.17111 2704.1975
10700 303.59644 302.41873 -97.627534 275.58998 0.98781835 18532.744 0 0 11483.84 -475629.36 -445612.78 -1160.346 1488.0547 -5117.9448
10800 301.07033 301.82034 -54.215452 15.418354 0.98781835 18378.54 0 0 11487.369 -475839.89 -445973.98 1621.7777 375.71692 -765.29384
10900 301.113 301.67386 469.66329 369.213 0.98781835 18381.144 0 0 11466.951 -475781.13 -445933.03 -3861.2918 483.64505 -1427.094
11000 299.48698 300.84862 -168.81804 137.04323 0.98781835 18281.886 0 0 11327.394 -475522.46 -445913.18 -1875.3437 1376.4587 423.37736
11100 303.69026 302.66412 887.11078 219.11517 0.98781835 18538.471 0 0 11349.188 -475699.86 -445812.2 -379.80876 -312.31329 -1722.1716
11200 301.13432 303.67909 313.41454 388.48246 0.98781835 18382.446 0 0 11418.511 -475799.65 -445998.7 884.8693 -3748.7614 -3204.779
11300 302.09903 301.77684 -316.97715 200.36508 0.98781835 18441.336 0 0 11282.764 -475799.44 -446075.34 2340.218 2614.3518 -557.33943
11400 301.72026 301.68906 145.78956 197.33282 0.98781835 18418.214 0 0 11301.088 -475731.04 -446011.74 1799.4379 1123.2196 -476.95265
11500 305.07976 302.87609 111.96135 132.9638 0.98781835 18623.291 0 0 11379.235 -476013.07 -446010.54 -2650.2027 -1684.0969 -1293.3976
11600 298.0179 301.4528 -58.422789 101.35487 0.98781835 18192.207 0 0 11240.593 -475906.23 -446473.43 -921.36922 2272.9005 472.03633
11700 304.48683 301.19082 740.7084 266.16891 0.98781835 18587.097 0 0 11414 -476172.46 -446171.36 -1795.7446 1651.862 -1134.634
11800 302.87005 302.99769 405.19429 424.40827 0.98781835 18488.402 0 0 11540.574 -476295.73 -446266.75 1347.9427 -262.32713 3088.9354
11900 304.39481 303.19824 246.69198 293.39917 0.98781835 18581.479 0 0 11540.357 -476494.79 -446372.95 442.69814 244.29166 -400.83429
12000 302.07962 303.02351 416.93147 355.86404 0.98781835 18440.151 0 0 11562.613 -476583.28 -446580.52 728.18488 -3926.5118 559.06311
12100 300.85662 300.89842 258.07173 203.1587 0.98781835 18365.494 0 0 11550.15 -476672.03 -446756.39 -3340.4035 2024.0683 1422.64
12200 301.15702 300.42091 177.74965 315.57226 0.98781835 18383.832 0 0 11500.215 -476533.73 -446649.68 -3882.8758 2072.9464 3655.1532
12300 301.25542 301.48171 399.84219 246.22342 0.98781835 18389.839 0 0 11607.737 -476667.04 -446669.47 -899.41992 -1238.2361 215.34802
12400 302.54946 301.60345 392.02654 242.03853 0.98781835 18468.832 0 0 11528.145 -476702.67 -446705.69 1594.3134 451.75063 3293.1831
12500 304.25814 303.28063 408.60015 214.22445 0.98781835 18573.137 0 0 11656.526 -476884.93 -446655.27 -400.90519 -1569.8174 657.94451
12600 301.11278 301.40055 515.59658 331.90733 0.98781835 18381.131 0 0 11710.181 -477030.21 -446938.9 6341.4377 -2851.275 -132.44882
12700 301.0652 301.02512 194.84584 271.45044 0.98781835 18378.227 0 0 11711.307 -477103.44 -447013.91 -4570.7123 -2444.6854 -615.2378
12800 302.49981 302.11599 -254.08383 39.869538 0.98781835 18465.801 0 0 11444.596 -476845.52 -446935.12 3517.96 4074.7148 -633.74645
12900 303.32064 302.80325 329.90633 99.075364 0.98781835 18515.908 0 0 11734.565 -477176.95 -446926.47 -841.62063 531.02516 4038.4655
13000 300.94007 302.25305 717.37432 652.60815 0.98781835 18370.588 0 0 11772.708 -477218.21 -447074.91 -863.39478 574.51216 -922.11503
13100 300.95494 302.64705 376.75159 424.30424 0.98781835 18371.496 0 0 11688.727 -477124.51 -447064.29 -1038.7363 3591.9998 -1354.5855
13200 302.73549 302.3707 815.32742 331.47077 0.98781835 18480.188 0 0 11558.127 -477029.8 -446991.48 1129.6768 -1031.4505 -3540.9409
13300 303.22885 302.53036 225.24223 542.66711 0.98781835 18510.305 0 0 11573.768 -477037.27 -446953.19 1712.7306 -1387.8405 -488.09707
13400 306.14226 303.8124 570.2058 272.92919 0.98781835 18688.151 0 0 11791.262 -477216.28 -446736.87 2531.7066 445.92046 564.01327
13500 302.94366 304.8437 551.94458 483.86962 0.98781835 18492.895 0 0 11805.18 -477386.66 -447088.59 690.16974 -3176.9882 4.0900632
13600 302.39214 303.52934 420.28174 510.26294 0.98781835 18459.229 0 0 11654.53 -477198.26 -447084.5 -1946.9607 -4509.982 1418.189
13700 300.76319 303.17512 605.91482 426.70025 0.98781835 18359.791 0 0 11900.736 -477620.23 -447359.71 1062.0271 2949.5071 1506.4282
13800 302.91351 302.15265 393.77101 327.60798 0.98781835 18491.055 0 0 11655.295 -477561.7 -447415.35 -228.65176 858.37314 -703.80613
13900 300.22389 303.15338 1008.9563 790.2497 0.98781835 18326.87 0 0 11867.414 -477797.65 -447603.37 730.66791 -1507.8279 -752.96859
14000 300.59792 301.6158 631.25214 771.24669 0.98781835 18349.702 0 0 12130.662 -478164.62 -447684.25 1656.7817 -2440.3974 -265.56475
14100 301.14292 300.96698 879.80063 842.06657 0.98781835 18382.971 0 0 12162.059 -478247.78 -447702.75 -149.46669 -4074.1659 -2555.3165
14200 303.22183 301.27233 657.07166 751.61051 0.98781835 18509.876 0 0 11789.168 -477893.12 -447594.07 4017.3308 -1236.4688 -1353.1552
14300 303.39952 302.21248 855.00708 663.33642 0.98781835 18520.723 0 0 12050.028 -478056.08 -447485.33 -3360.6031 1371.7621 -1384.7822
14400 299.30482 301.68318 81.923007 408.98574 0.98781835 18270.766 0 0 11976.19 -478069.06 -447822.11 822.70433 -868.02997 1160.7909
14500 299.46296 300.26534 492.59024 463.79424 0.98781835 18280.419 0 0 11796.998 -477839.84 -447762.42 828.45381 1357.1712 139.48385
14600 301.31798 301.82031 976.27888 628.84157 0.98781835 18393.657 0 0 11975.063 -478090.28 -447721.56 1086.0676 3605.583 -1094.6168
14700 302.09541 301.79449 691.37937 730.16735 0.98781835 18441.115 0 0 11914.06 -478039.44 -447684.27 -2381.5663 -1885.1774 -3071.5283
14800 302.9331 302.53191 435.78011 704.48301 0.98781835 18492.251 0 0 12100.004 -478290.28 -447698.02 -493.45395 -2578.2483 3347.949
14900 302.89584 303.4728 774.76705 596.21478 0.98781835 18489.977 0 0 12233.483 -478493.05 -447769.59 2280.4942 738.94535 2578.2539
15000 302.33134 303.22723 436.234 752.00183 0.98781835 18455.517 0 0 12026.987 -478485.11 -448002.61 549.35805 -207.06897 -5927.4028
Loop time of 2614.86 on 8 procs for 10000 steps with 30720 atoms
Performance: 0.330 ns/day, 72.635 hours/ns, 3.824 timesteps/s
99.3% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2427.3 | 2434.5 | 2441 | 8.7 | 93.10
Bond | 2.63 | 2.9643 | 3.5155 | 15.8 | 0.11
Neigh | 58.26 | 58.891 | 59.405 | 5.0 | 2.25
Comm | 38.652 | 45.285 | 52.979 | 70.3 | 1.73
Output | 0.048609 | 0.052964 | 0.059367 | 1.5 | 0.00
Modify | 66.011 | 67.397 | 68.798 | 9.8 | 2.58
Other | | 5.818 | | | 0.22
Nlocal: 3840 ave 4357 max 3380 min
Histogram: 2 0 0 1 3 0 0 0 0 2
Nghost: 20131.4 ave 23054 max 17906 min
Histogram: 2 0 1 2 1 0 0 0 0 2
Neighs: 2.23873e+06 ave 2.83312e+06 max 1.73054e+06 min
Histogram: 2 0 0 1 2 1 0 0 0 2
Total # of neighbors = 17909870
Ave neighs/atom = 583.004
Ave special neighs/atom = 2
Neighbor list builds = 591
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:43:35
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