./Stage_2/2.2_CompressLayer.out output for 778: H2O-compress layer 1ns
Status:
finished
#-------------------------------------------------------------------------------
# Stage 2.2: Compress Layer
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.1 line fast
reset_timestep 0
displace_atoms all move 0.0 0.0 -0.24716176154885616
Displacing atoms ...
# 1. Variable Indenter Stage, minimization to compress initial cell
#------------------------------------------------------------------
variable lowz equal zlo
print "INITIAL zlow=${lowz}"
INITIAL zlow=0.767657941551144
variable highz equal zhi
print "INITIAL zhigh=${highz}"
INITIAL zhigh=39.6464015353511
run 0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11.5
ghost atom cutoff = 11.5
binsize = 5.75, bins = 8 8 7
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
WARNING: Inconsistent image flags (../domain.cpp:814)
Per MPI rank memory allocation (min/avg/max) = 7.744 | 7.893 | 8.137 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 19351370 63500.506 1.0364237 0 12754.578 1675.4358 0 0 5988448 -1446.1734 0 0 6001431.9 0
Loop time of 3.47675e-06 on 8 procs for 0 steps with 6600 atoms
104.3% CPU use with 8 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Bond | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 3.477e-06 | | |100.00
Nlocal: 825 ave 881 max 774 min
Histogram: 1 2 0 0 2 0 1 0 0 2
Nghost: 5373.38 ave 5518 max 5242 min
Histogram: 3 1 0 0 0 0 0 1 1 2
Neighs: 255150 ave 315247 max 197672 min
Histogram: 1 3 0 0 0 0 0 1 1 2
Total # of neighbors = 2041203
Ave neighs/atom = 309.27318
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
print "BEFORE MINIMIZE WITH VARIABLE INDENTER"
BEFORE MINIMIZE WITH VARIABLE INDENTER
print "zlow=${lowz}"
zlow=0.767657941551144
print "zhigh=${highz}"
zhigh=39.6464015353511
# Minimization stage to push all atoms above max or below min inwards
fix upper all indent 10.0 plane z 39.64251465295834 hi units box
fix lower all indent 10.0 plane z 0.77154568590021699 lo units box
thermo_style custom step fnorm vol v_sysdensity zlo zhi
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
thermo 50
minimize 0.0 1.0 5000 10000
generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:814)
Per MPI rank memory allocation (min/avg/max) = 8.869 | 9.018 | 9.262 Mbytes
Step Fnorm Volume v_sysdensity Zlo Zhi
0 1.2933143e+08 63500.506 1.0364237 0.76765794 39.646402
50 681.53173 64983.243 1.0127754 0.43904252 40.225605
100 370.045 65585.086 1.0034817 0.13191038 40.286957
150 218.04866 65844.82 0.9995233 -0.049699647 40.264371
200 159.1136 65844.82 0.9995233 -0.049699647 40.264371
250 134.42623 65788.913 1.0003727 -0.02111226 40.258729
300 132.43059 65788.913 1.0003727 -0.02111226 40.258729
350 124.32743 65788.913 1.0003727 -0.02111226 40.258729
400 118.92845 65788.913 1.0003727 -0.02111226 40.258729
450 115.94138 65788.913 1.0003727 -0.02111226 40.258729
500 115.6998 65788.913 1.0003727 -0.02111226 40.258729
550 109.79664 65788.913 1.0003727 -0.02111226 40.258729
600 112.51141 65788.913 1.0003727 -0.02111226 40.258729
650 113.7303 65788.913 1.0003727 -0.02111226 40.258729
700 112.56628 65788.913 1.0003727 -0.02111226 40.258729
750 112.36701 65788.913 1.0003727 -0.02111226 40.258729
800 109.7301 65788.913 1.0003727 -0.02111226 40.258729
850 111.7042 65788.913 1.0003727 -0.02111226 40.258729
900 109.47859 65788.913 1.0003727 -0.02111226 40.258729
950 107.21325 65788.913 1.0003727 -0.02111226 40.258729
1000 105.35626 65788.913 1.0003727 -0.02111226 40.258729
1050 108.87635 65788.913 1.0003727 -0.02111226 40.258729
1100 108.99478 65788.913 1.0003727 -0.02111226 40.258729
1150 102.29569 65788.913 1.0003727 -0.02111226 40.258729
1200 108.77502 65788.913 1.0003727 -0.02111226 40.258729
1250 109.94651 65788.913 1.0003727 -0.02111226 40.258729
1300 106.07736 65788.913 1.0003727 -0.02111226 40.258729
1350 107.06245 65788.913 1.0003727 -0.02111226 40.258729
1400 109.52247 65788.913 1.0003727 -0.02111226 40.258729
1450 108.87615 65788.913 1.0003727 -0.02111226 40.258729
1500 106.17748 65788.913 1.0003727 -0.02111226 40.258729
1550 104.62265 65788.913 1.0003727 -0.02111226 40.258729
1600 106.92004 65788.913 1.0003727 -0.02111226 40.258729
1650 108.15991 65788.913 1.0003727 -0.02111226 40.258729
1700 105.71477 65788.913 1.0003727 -0.02111226 40.258729
1750 106.06329 65788.913 1.0003727 -0.02111226 40.258729
1800 106.69438 65788.913 1.0003727 -0.02111226 40.258729
1850 107.86417 65788.913 1.0003727 -0.02111226 40.258729
1900 106.30887 65788.913 1.0003727 -0.02111226 40.258729
1950 106.89609 65788.913 1.0003727 -0.02111226 40.258729
2000 104.89809 65788.913 1.0003727 -0.02111226 40.258729
2050 104.33371 65788.913 1.0003727 -0.02111226 40.258729
2100 102.77525 65788.913 1.0003727 -0.02111226 40.258729
2150 103.3285 65788.913 1.0003727 -0.02111226 40.258729
2200 104.31487 65788.913 1.0003727 -0.02111226 40.258729
2250 103.99033 65788.913 1.0003727 -0.02111226 40.258729
2300 105.45711 65788.913 1.0003727 -0.02111226 40.258729
2350 107.84271 65788.913 1.0003727 -0.02111226 40.258729
2400 105.41691 65788.913 1.0003727 -0.02111226 40.258729
2450 106.54447 65788.913 1.0003727 -0.02111226 40.258729
2500 105.69782 65788.913 1.0003727 -0.02111226 40.258729
2550 105.7547 65788.913 1.0003727 -0.02111226 40.258729
2600 103.06926 65788.913 1.0003727 -0.02111226 40.258729
2650 103.91631 65788.913 1.0003727 -0.02111226 40.258729
2700 103.53032 65788.913 1.0003727 -0.02111226 40.258729
2750 104.52419 65788.913 1.0003727 -0.02111226 40.258729
2800 105.70281 65788.913 1.0003727 -0.02111226 40.258729
2850 107.46434 65788.913 1.0003727 -0.02111226 40.258729
2900 106.42178 65788.913 1.0003727 -0.02111226 40.258729
2950 106.48427 65788.913 1.0003727 -0.02111226 40.258729
3000 105.32235 65788.913 1.0003727 -0.02111226 40.258729
3050 104.8862 65788.913 1.0003727 -0.02111226 40.258729
3100 105.35718 65788.913 1.0003727 -0.02111226 40.258729
3150 104.73624 65788.913 1.0003727 -0.02111226 40.258729
3200 105.16869 65788.913 1.0003727 -0.02111226 40.258729
3250 105.68927 65788.913 1.0003727 -0.02111226 40.258729
3300 104.60751 65788.913 1.0003727 -0.02111226 40.258729
3350 102.7315 65788.913 1.0003727 -0.02111226 40.258729
3400 102.49037 65788.913 1.0003727 -0.02111226 40.258729
3450 105.80286 65788.913 1.0003727 -0.02111226 40.258729
3500 106.26182 65788.913 1.0003727 -0.02111226 40.258729
3550 105.44313 65788.913 1.0003727 -0.02111226 40.258729
3600 102.69344 65788.913 1.0003727 -0.02111226 40.258729
3650 106.15224 65788.913 1.0003727 -0.02111226 40.258729
3700 106.59775 65788.913 1.0003727 -0.02111226 40.258729
3750 104.25659 65788.913 1.0003727 -0.02111226 40.258729
3800 102.19544 65788.913 1.0003727 -0.02111226 40.258729
3850 102.78974 65788.913 1.0003727 -0.02111226 40.258729
3900 108.92863 65788.913 1.0003727 -0.02111226 40.258729
3950 105.44764 65788.913 1.0003727 -0.02111226 40.258729
4000 107.4881 65788.913 1.0003727 -0.02111226 40.258729
4050 105.62272 65788.913 1.0003727 -0.02111226 40.258729
4100 103.44295 65788.913 1.0003727 -0.02111226 40.258729
4150 106.46862 65788.913 1.0003727 -0.02111226 40.258729
4200 107.73573 65788.913 1.0003727 -0.02111226 40.258729
4250 105.14574 65788.913 1.0003727 -0.02111226 40.258729
4300 105.00868 65788.913 1.0003727 -0.02111226 40.258729
4350 103.82277 65788.913 1.0003727 -0.02111226 40.258729
4400 106.06389 65788.913 1.0003727 -0.02111226 40.258729
4450 107.84134 65788.913 1.0003727 -0.02111226 40.258729
4500 105.91318 65788.913 1.0003727 -0.02111226 40.258729
4550 109.56216 65788.913 1.0003727 -0.02111226 40.258729
4600 105.69009 65788.913 1.0003727 -0.02111226 40.258729
4650 107.32785 65788.913 1.0003727 -0.02111226 40.258729
4700 104.88857 65788.913 1.0003727 -0.02111226 40.258729
4750 106.97261 65788.913 1.0003727 -0.02111226 40.258729
4800 104.99879 65788.913 1.0003727 -0.02111226 40.258729
4850 105.363 65788.913 1.0003727 -0.02111226 40.258729
4900 106.84529 65788.913 1.0003727 -0.02111226 40.258729
4950 105.50223 65788.913 1.0003727 -0.02111226 40.258729
5000 105.35483 65788.913 1.0003727 -0.02111226 40.258729
Loop time of 37.2276 on 8 procs for 5000 steps with 6600 atoms
99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
6001431.86242342 -23146.2235124603 -22454.7338454342
Force two-norm initial, final = 1.2933143e+08 105.35483
Force max component initial, final = 90793277 6.7093442
Final line search alpha, max atom move = 8.7449295e-16 5.8672742e-15
Iterations, force evaluations = 5000 5607
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.814 | 28.803 | 35.762 | 81.0 | 77.37
Bond | 0.17521 | 0.18897 | 0.21456 | 3.4 | 0.51
Neigh | 0.11594 | 0.1162 | 0.11647 | 0.0 | 0.31
Comm | 0.72698 | 7.7215 | 12.742 | 157.7 | 20.74
Output | 0.0033697 | 0.0035323 | 0.0043916 | 0.6 | 0.01
Modify | 0.011278 | 0.01413 | 0.017212 | 2.2 | 0.04
Other | | 0.3805 | | | 1.02
Nlocal: 825 ave 869 max 766 min
Histogram: 1 0 1 0 1 1 1 0 2 1
Nghost: 5376 ave 5524 max 5241 min
Histogram: 1 3 0 0 0 0 0 1 2 1
Neighs: 254465 ave 301578 max 201160 min
Histogram: 1 1 2 0 0 0 0 0 2 2
Total # of neighbors = 2035718
Ave neighs/atom = 308.44212
Ave special neighs/atom = 2
Neighbor list builds = 15
Dangerous builds = 3
unfix upper
unfix lower
print "AFTER MINIMIZE WITH VARIABLE INDENTER..."
AFTER MINIMIZE WITH VARIABLE INDENTER...
print "zlow=${lowz}"
zlow=-0.0211122596027567
print "zhigh=${highz}"
zhigh=40.2587286630928
# 2. Fixed Indenter Stage with NVT dynamics to compress initial cell
#-------------------------------------------------------------------
reset_timestep 0
velocity all create 298.2 72489 dist gaussian mom yes rot no
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 1 b 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
2200 = # of frozen angles
find clusters CPU = 0.000 seconds
variable zhigh equal "39.64251465295834 - elapsed * 0.000002228454"
variable zlow equal "0.77154568590021699 + elapsed * 0.000002228454"
fix upper all indent 10.0 plane z v_zhigh hi units box
fix lower all indent 10.0 plane z v_zlow lo units box
thermo_style custom step v_time press vol v_sysdensity temp evdwl ecoul pe ke v_zlow v_zhigh zlo zhi
thermo 10000
fix movable1 movable nve
fix movable2 movable temp/rescale 20 298.2 298.2 10 1.0
timestep 1
run 1000000
generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
SHAKE stats (type/ave/delta/count) on step 0
1 0.993537 0.0646464 6600
1 98.5538 16.8598 2200
Per MPI rank memory allocation (min/avg/max) = 8.62 | 8.818 | 9.016 Mbytes
Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi
0 1e-06 4706.1596 65619.119 1.0029612 447.33389 7319.8821 -32053.723 -24733.841 5865.703 0.77154569 39.642515 0.13990263 40.315786
10000 10000 270.12404 65387.327 1.0065166 303.70118 5697.2857 -25189.911 -19492.625 3982.3071 0.79383023 39.62023 0.22575557 40.259722
20000 20000 920.53052 64786.405 1.0158525 305.28059 5692.7201 -22953.932 -17261.212 4003.0172 0.81611477 39.597946 0.35200421 40.018051
30000 30000 -1416.6377 65150.308 1.0101784 301.95468 5650.7014 -28892.354 -23241.652 3959.406 0.83839931 39.575661 0.27926649 40.168116
40000 40000 -1100.6577 65164.863 1.0099527 297.62601 5686.1085 -28718.042 -23031.933 3902.6459 0.86068385 39.553376 0.46262882 40.360389
SHAKE stats (type/ave/delta/count) on step 50000
1 0.969998 0.00205095 6600
1 103.7 0.0471183 2200
50000 50000 -1577.2619 65115.421 1.0107196 307.06287 5683.2063 -29624.615 -23941.408 4026.3875 0.88296839 39.531092 0.4102803 40.27777
60000 60000 928.7209 65149.427 1.010192 304.34917 5654.3837 -22178.886 -16524.502 3990.8039 0.90525293 39.508807 0.17630461 40.064615
70000 70000 996.33971 65087.599 1.0111516 301.08389 5707.8713 -22508.805 -16800.934 3947.9876 0.92753747 39.486523 0.34606788 40.196523
80000 80000 790.34244 65028.743 1.0120668 303.91808 5783.3743 -23685.214 -17901.84 3985.1512 0.94982201 39.464238 0.43839767 40.252818
90000 90000 1446.0475 64818.437 1.0153505 296.69064 5669.3651 -20144.897 -14475.532 3890.3807 0.97210655 39.441954 0.36979092 40.055449
SHAKE stats (type/ave/delta/count) on step 100000
1 0.969998 0.0013337 6600
1 103.7 0.0751416 2200
100000 100000 -696.096 65022.435 1.012165 302.06468 5680.2618 -26567.226 -20886.964 3960.8483 0.99439109 39.419669 0.23437576 40.044934
110000 110000 500.80204 64752.569 1.0163833 301.23043 5647.5637 -22671.66 -17024.096 3949.9091 1.0166756 39.397385 0.57486718 40.220198
120000 120000 -847.08845 64261.567 1.0241492 300.41621 5480.1445 -25261.04 -19780.896 3939.2326 1.0389602 39.3751 0.4661235 39.810834
130000 130000 2249.8541 64731.528 1.0167137 298.50635 5758.2314 -19061.395 -13303.164 3914.1894 1.0612447 39.352816 0.49124717 40.123695
140000 140000 1151.851 64815.6 1.0153949 305.61109 5592.3441 -20802.407 -15210.063 4007.3509 1.0835292 39.330531 0.31944257 40.003364
SHAKE stats (type/ave/delta/count) on step 150000
1 0.969998 0.00142036 6600
1 103.7 0.0880793 2200
150000 150000 862.08109 64303.642 1.0234791 303.49911 5732.1558 -23067.506 -17335.35 3979.6573 1.1058138 39.308247 0.44545592 39.815927
160000 160000 -28.114519 64413.148 1.0217391 304.68801 5679.8055 -24908.962 -19229.157 3995.247 1.1280983 39.285962 0.68424647 40.121763
170000 170000 2836.1682 64347.015 1.0227892 305.80039 5596.9677 -16380.23 -10783.262 4009.8332 1.1503829 39.263677 0.59065403 39.98768
180000 180000 -917.832 63969.934 1.0288182 301.43777 5653.0573 -26986.911 -21333.853 3952.6279 1.1726674 39.241393 0.72967055 39.895825
190000 190000 -1902.5959 63622.576 1.0344352 299.84379 5684.8646 -30556.031 -24871.167 3931.7268 1.1949519 39.219108 0.77003704 39.723519
SHAKE stats (type/ave/delta/count) on step 200000
1 0.969998 0.00188577 6600
1 103.7 0.0761076 2200
200000 200000 -89.180935 64248.441 1.0243584 298.2 5741.2522 -25321.906 -19580.654 3910.1724 1.2172365 39.196824 0.45473043 39.791404
210000 210000 1351.5707 64510.673 1.0201945 300.87332 5847.7343 -22477.932 -16630.198 3945.2265 1.239521 39.174539 0.46051687 39.957744
220000 220000 727.84757 64017.011 1.0280616 302.26283 5744.0795 -23420.049 -17675.97 3963.4465 1.2618056 39.152255 0.71584217 39.91082
230000 230000 149.45537 63375.259 1.038472 295.23177 5795.5827 -25243.245 -19447.663 3871.2512 1.2840901 39.12997 0.71908245 39.521142
240000 240000 -1876.2398 64121.092 1.0263929 299.80571 5757.1555 -30590.018 -24832.863 3931.2274 1.3063746 39.107686 0.60225819 39.860961
SHAKE stats (type/ave/delta/count) on step 250000
1 0.969998 0.00157162 6600
1 103.7 0.0546064 2200
250000 250000 1329.4571 63654.001 1.0339245 300.45642 5748.8577 -21176.166 -15427.308 3939.7599 1.3286592 39.085401 0.68921633 39.661939
260000 260000 -247.51946 63563.147 1.0354023 298.20973 5678.0869 -25589.412 -19911.325 3910.3 1.3509437 39.063117 0.58262484 39.499721
270000 270000 -1008.9141 63777.884 1.0319162 296.14778 5654.3756 -26959.357 -21304.982 3883.2624 1.3732283 39.040832 0.6548067 39.703377
280000 280000 -1574.9421 63607.19 1.0346854 305.55759 5637.0288 -28335.541 -22698.512 4006.6493 1.3955128 39.018548 0.68846671 39.632529
290000 290000 63.618986 63565.002 1.0353721 302.77918 5663.5273 -24404.348 -18740.821 3970.2173 1.4177973 38.996263 0.77623811 39.69447
SHAKE stats (type/ave/delta/count) on step 300000
1 0.969998 0.00244889 6600
1 103.7 0.117529 2200
300000 300000 939.22168 63902.035 1.0299113 299.03861 5742.4664 -22470.755 -16728.288 3921.1687 1.4400819 38.973978 0.6931715 39.817755
310000 310000 -974.99031 63028.086 1.0441921 301.84583 5847.2558 -28612.965 -22765.709 3957.9786 1.4623664 38.951694 0.83561124 39.425112
320000 320000 -449.23594 62922.201 1.0459493 306.39195 5835.7911 -27135.35 -21299.559 4017.59 1.484651 38.929409 0.9412497 39.465921
330000 330000 1271.0406 63218.118 1.0410533 304.79543 5916.1322 -22907.532 -16991.4 3996.6555 1.5069355 38.907125 0.86078898 39.566638
340000 340000 -1408.0771 63340.724 1.0390382 299.78344 5750.9491 -29038.011 -23287.062 3930.9354 1.52922 38.88484 0.76827003 39.549186
SHAKE stats (type/ave/delta/count) on step 350000
1 0.969998 0.00169303 6600
1 103.7 0.156849 2200
350000 350000 -7.1810254 63141.195 1.0423216 300.05427 5758.6391 -25392.795 -19634.156 3934.4867 1.5515046 38.862556 1.0381875 39.69694
360000 360000 -827.10282 63025.072 1.0442421 302.21516 5707.8575 -27522.751 -21814.893 3962.8215 1.5737891 38.840271 1.0338544 39.621509
370000 370000 289.74918 63161.088 1.0419933 295.43408 5739.2962 -24353.101 -18613.805 3873.904 1.5960737 38.817987 0.99296633 39.663898
380000 380000 -30.981907 63144 1.0422753 305.27435 5771.2685 -25702.849 -19931.581 4002.9354 1.6183582 38.795702 1.0857977 39.746268
390000 390000 -508.31771 62867.549 1.0468585 302.83996 5766.7148 -26960.66 -21193.945 3971.0142 1.6406427 38.773418 0.95844742 39.449658
SHAKE stats (type/ave/delta/count) on step 400000
1 0.969998 0.00375958 6600
1 103.7 0.0871487 2200
400000 400000 -1004.0162 62833.509 1.0474257 302.61213 5941.7346 -29791.189 -23849.455 3968.0267 1.6629273 38.751133 1.259698 39.730067
410000 410000 -223.93917 62699.635 1.0496621 303.36045 5973.4656 -28097.9 -22124.435 3977.8392 1.6852118 38.728849 0.89093836 39.279342
420000 420000 -449.87513 62475.934 1.0534205 302.12978 5888.0387 -27809.83 -21921.791 3961.7019 1.7074964 38.706564 1.2892432 39.540683
430000 430000 -3574.4992 62659.957 1.0503268 302.24599 5927.862 -36615.663 -30687.801 3963.2258 1.7297809 38.684279 1.0753758 39.439486
440000 440000 155.38567 62184.849 1.0583515 300.29055 5869.4743 -26152.035 -20282.561 3937.5849 1.7520654 38.661995 1.1451094 39.218331
SHAKE stats (type/ave/delta/count) on step 450000
1 0.969998 0.00116813 6600
1 103.7 0.0592152 2200
450000 450000 -2003.6059 62200.102 1.058092 291.46003 5912.0199 -32029.209 -26117.189 3821.794 1.77435 38.63971 1.1074785 39.190038
460000 460000 -1973.0026 62691.573 1.0497971 304.69168 6093.227 -33744.362 -27651.135 3995.2951 1.7966345 38.617426 0.90161267 39.28508
470000 470000 290.58311 62312.259 1.0561875 303.18184 6125.757 -27784.729 -21658.972 3975.4972 1.8189191 38.595141 1.223366 39.374595
480000 480000 506.55236 62190.304 1.0582587 301.3385 6097.8304 -26679.847 -20582.017 3951.3263 1.8412036 38.572857 1.2114266 39.287988
490000 490000 1006.3687 61800.674 1.0649306 297.54989 5985.6368 -24946.622 -18960.985 3901.6477 1.8634881 38.550572 1.3192902 39.157297
SHAKE stats (type/ave/delta/count) on step 500000
1 0.969998 0.0013302 6600
1 103.7 0.0565993 2200
500000 500000 257.9437 61674.604 1.0671075 302.78556 5940.9016 -26279.586 -20338.685 3970.301 1.8857727 38.528288 1.3577538 39.118573
510000 510000 423.41193 61910.404 1.0630432 300.98853 5995.0283 -26383.947 -20388.919 3946.7372 1.9080572 38.506003 1.183783 39.088973
520000 520000 1251.7306 61763.599 1.0655699 294.67306 5935.4339 -23768.667 -17833.233 3863.925 1.9303418 38.483719 1.3612403 39.176547
530000 530000 -1042.7958 62480.436 1.0533446 300.3071 5957.9947 -29961.345 -24003.351 3937.8019 1.9526263 38.461434 1.0958733 39.35007
540000 540000 -457.61873 61834.02 1.0643563 300.63425 6024.3154 -28795.19 -22770.875 3942.0917 1.9749108 38.439149 1.5164354 39.374858
SHAKE stats (type/ave/delta/count) on step 550000
1 0.969996 0.00240209 6600
1 103.7 0.0965055 2200
550000 550000 -1235.8587 61717.818 1.0663603 301.01625 5881.2856 -30085.717 -24204.432 3947.1007 1.9971954 38.416865 1.2107314 38.998009
560000 560000 611.11376 61895.883 1.0632925 298.78741 6095.7513 -26633.453 -20537.701 3917.8748 2.0194799 38.39458 1.2268725 39.123172
570000 570000 -252.60179 61309.109 1.0734691 295.87811 6029.3315 -28784.709 -22755.378 3879.7264 2.0417645 38.372296 1.4743136 39.011355
580000 580000 667.44817 61507.487 1.0700068 308.15173 5892.7332 -25446.871 -19554.138 4040.6652 2.064049 38.350011 1.2276586 38.886159
590000 590000 -345.81827 61466.436 1.0707214 302.07084 5858.8486 -27732.567 -21873.718 3960.9291 2.0863335 38.327727 1.2341196 38.867486
SHAKE stats (type/ave/delta/count) on step 600000
1 0.969998 0.00148992 6600
1 103.7 0.119195 2200
600000 600000 1592.7616 60922.079 1.0802887 300.23838 5974.2161 -23387.411 -17413.195 3936.9009 2.1086181 38.305442 1.6409115 38.94099
610000 610000 1344.5134 61830.152 1.0644229 299.87967 5948.744 -23457.023 -17508.279 3932.1972 2.1309026 38.283158 1.3303858 39.186441
620000 620000 1118.9973 61383.436 1.0721692 298.27516 6066.2824 -25097.56 -19031.277 3911.158 2.1531872 38.260873 1.2455883 38.828137
630000 630000 -562.88627 61070.609 1.0776613 301.77647 5887.0645 -28607.92 -22720.856 3957.0691 2.1754717 38.238589 1.5099371 38.900955
640000 640000 -1084.0369 60903.233 1.080623 303.80652 5986.3184 -30410.39 -24424.072 3983.6884 2.1977562 38.216304 1.5371096 38.82565
SHAKE stats (type/ave/delta/count) on step 650000
1 0.969997 0.00402169 6600
1 103.7 0.10505 2200
650000 650000 1047.9772 61296.388 1.0736918 304.06231 6021.2358 -25124.258 -19103.022 3987.0424 2.2200408 38.19402 1.195702 38.724955
660000 660000 -12.067104 60715.291 1.083968 307.61823 5911.663 -27134.201 -21222.538 4033.6697 2.2423253 38.171735 1.6260197 38.799491
670000 670000 510.03295 60803.149 1.0824017 304.79787 6107.7263 -27457.285 -21349.559 3996.6875 2.2646099 38.14945 1.5206935 38.747956
680000 680000 -682.92455 60860.359 1.0813842 300.1106 5862.7115 -28793.731 -22931.019 3935.2252 2.2868944 38.127166 1.4694677 38.731758
690000 690000 87.42933 60706.797 1.0841197 302.72848 6004.4572 -27565.47 -21561.013 3969.5525 2.3091789 38.104881 1.669795 38.838066
SHAKE stats (type/ave/delta/count) on step 700000
1 0.969996 0.00342516 6600
1 103.7 0.117477 2200
700000 700000 2749.0873 61438.856 1.0712021 299.85746 6067.2099 -21035.397 -14968.187 3931.9059 2.3314635 38.082597 1.3712248 38.987705
710000 710000 198.45659 61091.636 1.0772904 297.72346 6014.1865 -27475.863 -21461.676 3903.9237 2.353748 38.060312 1.3713821 38.775274
720000 720000 2212.2182 60087.919 1.0952856 294.7879 6172.0412 -22961.342 -16789.301 3865.4309 2.3760326 38.038028 1.9463683 38.735726
730000 730000 1212.626 60970.805 1.0794253 292.60622 6002.0567 -24755.92 -18753.863 3836.8235 2.3983171 38.015743 1.5721281 38.90204
740000 740000 1344.7459 60191.573 1.0933994 300.99371 6095.8157 -25605.87 -19510.055 3946.8051 2.4206016 37.993459 1.8712244 38.724045
SHAKE stats (type/ave/delta/count) on step 750000
1 0.969997 0.00275539 6600
1 103.7 0.073049 2200
750000 750000 -211.41007 60226.74 1.092761 298.19268 6039.5029 -28783.046 -22743.543 3910.0763 2.4428862 37.971174 1.6400533 38.514405
760000 760000 2163.8785 60402.219 1.0895863 302.74026 6066.5794 -22618.546 -16551.967 3969.7069 2.4651707 37.94889 1.5779581 38.559748
770000 770000 327.55705 60156.251 1.0940414 298.0525 6098.4485 -27665.283 -21566.835 3908.2383 2.4874553 37.926605 1.8315018 38.662696
780000 780000 -93.866071 60160.768 1.0939593 296.25798 6065.3222 -28417.036 -22351.713 3884.7074 2.5097398 37.904321 1.6273111 38.461271
790000 790000 -1476.8645 60308.405 1.0912812 303.16287 6070.7765 -32645.327 -26574.551 3975.2484 2.5320243 37.882036 1.7288079 38.653159
SHAKE stats (type/ave/delta/count) on step 800000
1 0.969995 0.00277014 6600
1 103.7 0.154856 2200
800000 800000 830.74636 60425.588 1.0891649 298.7747 6074.738 -26472.964 -20398.226 3917.7081 2.5543089 37.859751 1.7860675 38.782166
810000 810000 1391.7852 59836.385 1.0998898 301.11457 6013.8851 -24475.393 -18461.508 3948.3899 2.5765934 37.837467 1.900542 38.535895
820000 820000 2717.2298 59976.141 1.0973269 307.37934 6178.6092 -22252.999 -16074.39 4030.5372 2.598878 37.815182 1.8799107 38.600831
830000 830000 1352.0263 59749.439 1.1014904 298.77805 6102.1632 -25205.373 -19103.21 3917.7521 2.6211625 37.792898 1.8806118 38.462732
840000 840000 1792.2303 60296.634 1.0914943 302.04598 6230.6717 -25222.816 -18992.144 3960.6031 2.643447 37.770613 1.9235692 38.840714
SHAKE stats (type/ave/delta/count) on step 850000
1 0.969996 0.00181179 6600
1 103.7 0.117851 2200
850000 850000 238.10731 59508.009 1.1059592 301.00934 6022.4354 -27555.13 -21532.695 3947.0101 2.6657316 37.748329 1.9467102 38.381012
860000 860000 1813.8759 59598.139 1.1042867 301.01638 6214.278 -25011.368 -18797.09 3947.1024 2.6880161 37.726044 1.8998125 38.389298
870000 870000 1819.1063 59772.676 1.1010622 303.18899 6120.3659 -24357.251 -18236.886 3975.591 2.7103007 37.70376 1.8888233 38.48517
880000 880000 1659.9494 59125.868 1.1131072 294.79383 6195.2497 -25429.999 -19234.749 3865.5087 2.7325852 37.681475 2.1494587 38.349791
890000 890000 2261.3035 59663.269 1.1030812 300.8441 6218.3177 -23637.499 -17419.182 3944.8433 2.7548697 37.659191 2.2055123 38.734874
SHAKE stats (type/ave/delta/count) on step 900000
1 0.969994 0.00198319 6600
1 103.7 0.146474 2200
900000 900000 1433.5723 59488.292 1.1063258 295.94585 6120.555 -25090.411 -18969.856 3880.6146 2.7771543 37.636906 2.0595583 38.481789
910000 910000 4046.5357 59584.049 1.1045478 297.47103 6229 -19065.434 -12836.434 3900.6136 2.7994388 37.614622 1.8425857 38.323444
920000 920000 1346.8641 59665.679 1.1030367 306.19771 6049.8718 -24540.128 -18490.256 4015.043 2.8217234 37.592337 2.0621436 38.592981
930000 930000 2388.6614 59066.502 1.114226 291.09696 6218.218 -23440.238 -17222.02 3817.0332 2.8440079 37.570052 2.0787665 38.242752
940000 940000 2869.8414 58797.545 1.1193228 298.2 6092.3238 -21329.847 -15237.523 3910.1724 2.8662924 37.547768 2.2589711 38.258286
SHAKE stats (type/ave/delta/count) on step 950000
1 0.969996 0.00179693 6600
1 103.7 0.0924101 2200
950000 950000 1677.2682 59513.091 1.1058648 304.2489 6142.6373 -25187.607 -19044.97 3989.4891 2.888577 37.525483 1.9419534 38.379367
960000 960000 2416.697 58709.366 1.121004 302.10742 6014.4992 -21738.903 -15724.403 3961.4087 2.9108615 37.503199 2.1716601 38.116986
970000 970000 1724.9423 58810.59 1.1190745 295.52621 6182.1504 -24784.671 -18602.52 3875.112 2.9331461 37.480914 2.1889224 38.196224
980000 980000 2508.7237 58880.935 1.1177375 297.86636 6324.572 -24228.549 -17903.977 3905.7976 2.9554306 37.45863 2.200439 38.25081
990000 990000 607.07867 58481.125 1.125379 299.22163 6218.8117 -27968.441 -21749.629 3923.5686 2.9777151 37.436345 2.314918 38.120501
SHAKE stats (type/ave/delta/count) on step 1000000
1 0.969994 0.00175391 6600
1 103.7 0.173833 2200
1000000 1000000 3839.4413 58570.395 1.1236638 297.44777 6315.3054 -20595.165 -14279.859 3900.3087 2.9999997 37.414061 2.3045534 38.164793
Loop time of 5607.64 on 8 procs for 1000000 steps with 6600 atoms
Performance: 15.408 ns/day, 1.558 hours/ns, 178.328 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 | 3535.3 | 4126.1 | 4704.8 | 826.8 | 73.58
Bond | 0.73277 | 0.88464 | 1.0484 | 13.7 | 0.02
Neigh | 384.77 | 385.58 | 386.4 | 2.9 | 6.88
Comm | 235.4 | 822.02 | 1421.8 |1879.2 | 14.66
Output | 0.0094043 | 0.0096952 | 0.0111 | 0.5 | 0.00
Modify | 179.86 | 221.92 | 262.83 | 236.6 | 3.96
Other | | 51.16 | | | 0.91
Nlocal: 825 ave 844 max 798 min
Histogram: 1 0 1 1 0 0 2 0 1 2
Nghost: 5392.88 ave 5427 max 5357 min
Histogram: 1 0 2 1 0 0 1 1 1 1
Neighs: 260798 ave 300090 max 217665 min
Histogram: 1 3 0 0 0 0 0 0 1 3
Total # of neighbors = 2086381
Ave neighs/atom = 316.11833
Ave special neighs/atom = 2
Neighbor list builds = 48391
Dangerous builds = 0
restart 0
unfix movable1
unfix movable2
unfix upper
unfix lower
unfix shaken
# 3. Minimization with wall potential in effect
#---------------------------------------------------------------------
# Use wall potential lo and hi parameters equal to 0.0 and desired layer thickness, respectively
reset_timestep 0
fix upperW all wall/lj93 zhi 40.414060338858562 0.5 2.0 6.5 units box
fix lowerW all wall/lj93 zlo 0.0 0.5 2.0 6.5 units box
thermo_style custom step fnorm vol v_sysdensity evdwl pe zlo zhi
thermo 50
dump sci all custom 5000 2.2.xyz id mol type q xs ys zs
minimize 0.0 1.0 5000 10000
generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
WARNING: Inconsistent image flags (../domain.cpp:814)
Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.37 | 10.56 Mbytes
Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi
0 2549.8963 58571.541 1.1236418 6315.3054 -14279.846 2.2974821 38.158424
50 148.42259 58571.541 1.1236418 6384.0545 -13369.054 2.2974821 38.158424
100 121.89563 58571.541 1.1236418 6410.2998 -13728.045 2.2974821 38.158424
150 110.52006 58571.541 1.1236418 6420.424 -15343.618 2.2974821 38.158424
200 104.82991 58571.541 1.1236418 6422.7137 -14713.736 2.2974821 38.158424
250 105.68647 58571.541 1.1236418 6423.1348 -14164.146 2.2974821 38.158424
300 105.46199 58571.541 1.1236418 6423.4577 -13940.739 2.2974821 38.158424
350 103.04359 58571.541 1.1236418 6423.6766 -13499.401 2.2974821 38.158424
400 102.99432 58571.541 1.1236418 6423.7496 -14101.317 2.2974821 38.158424
450 105.89816 58571.541 1.1236418 6423.7329 -13755.586 2.2974821 38.158424
500 103.01952 58571.541 1.1236418 6423.7812 -14901.682 2.2974821 38.158424
550 105.31017 58571.541 1.1236418 6423.8575 -15804.433 2.2974821 38.158424
600 102.47678 58571.541 1.1236418 6423.7406 -14094.942 2.2974821 38.158424
650 104.25171 58571.541 1.1236418 6423.8067 -15215.405 2.2974821 38.158424
700 106.49384 58571.541 1.1236418 6423.7847 -14709.588 2.2974821 38.158424
750 103.37286 58571.541 1.1236418 6423.7254 -13960.493 2.2974821 38.158424
800 105.72964 58571.541 1.1236418 6423.7322 -13890.053 2.2974821 38.158424
850 103.75047 58571.541 1.1236418 6423.7423 -14152.567 2.2974821 38.158424
900 103.38309 58571.541 1.1236418 6423.7305 -14050.131 2.2974821 38.158424
950 102.5486 58571.541 1.1236418 6423.7169 -13877.262 2.2974821 38.158424
1000 103.8201 58571.541 1.1236418 6423.7779 -14543.116 2.2974821 38.158424
1050 101.86748 58571.541 1.1236418 6423.7322 -13749.187 2.2974821 38.158424
1100 101.25301 58571.541 1.1236418 6423.7389 -14088.54 2.2974821 38.158424
1150 104.16991 58571.541 1.1236418 6423.822 -15202.584 2.2974821 38.158424
1200 104.4827 58571.541 1.1236418 6423.6881 -13352.243 2.2974821 38.158424
1250 103.44503 58571.541 1.1236418 6423.7237 -13633.941 2.2974821 38.158424
1300 105.29018 58571.541 1.1236418 6423.766 -14383.052 2.2974821 38.158424
1350 105.08409 58571.541 1.1236418 6423.761 -14498.312 2.2974821 38.158424
1400 104.68795 58571.541 1.1236418 6423.6779 -13179.371 2.2974821 38.158424
1450 100.2858 58571.541 1.1236418 6423.7118 -13569.922 2.2974821 38.158424
1500 105.42537 58571.541 1.1236418 6423.7627 -14722.416 2.2974821 38.158424
1550 106.24315 58571.541 1.1236418 6423.7711 -14434.272 2.2974821 38.158424
1600 103.04891 58571.541 1.1236418 6423.761 -14338.236 2.2974821 38.158424
1650 107.09019 58571.541 1.1236418 6423.7084 -13582.732 2.2974821 38.158424
1700 104.19297 58571.541 1.1236418 6423.7406 -13845.224 2.2974821 38.158424
1750 106.10438 58571.541 1.1236418 6423.683 -13089.724 2.2974821 38.158424
1800 105.94468 58571.541 1.1236418 6423.7813 -14645.561 2.2974821 38.158424
1850 102.97896 58571.541 1.1236418 6423.7254 -13749.193 2.2974821 38.158424
1900 106.64913 58571.541 1.1236418 6423.7644 -14280.606 2.2974821 38.158424
1950 102.82729 58571.541 1.1236418 6423.7627 -14242.189 2.2974821 38.158424
2000 105.33672 58571.541 1.1236418 6423.7779 -14472.683 2.2974821 38.158424
2050 103.70739 58571.541 1.1236418 6423.7508 -14139.753 2.2974821 38.158424
2100 106.33485 58571.541 1.1236418 6423.7796 -14831.251 2.2974821 38.158424
2150 103.50666 58571.541 1.1236418 6423.7745 -14709.598 2.2974821 38.158424
2200 107.22414 58571.541 1.1236418 6423.7423 -14120.552 2.2974821 38.158424
2250 104.78613 58571.541 1.1236418 6423.7813 -14799.234 2.2974821 38.158424
2300 105.10532 58571.541 1.1236418 6423.7779 -14715.998 2.2974821 38.158424
2350 101.49869 58571.541 1.1236418 6423.7542 -14344.646 2.2974821 38.158424
2400 107.78935 58571.541 1.1236418 6423.7305 -13653.143 2.2974821 38.158424
2450 105.75065 58571.541 1.1236418 6423.7372 -13941.272 2.2974821 38.158424
2500 104.94833 58571.541 1.1236418 6423.722 -13691.57 2.2974821 38.158424
2550 101.99214 58571.541 1.1236418 6423.783 -14812.038 2.2974821 38.158424
2600 104.1344 58571.541 1.1236418 6423.7864 -14837.647 2.2974821 38.158424
2650 102.30792 58571.541 1.1236418 6423.8169 -15445.904 2.2974821 38.158424
2700 104.43715 58571.541 1.1236418 6423.7932 -14722.386 2.2974821 38.158424
2750 104.16637 58571.541 1.1236418 6423.7999 -15068.143 2.2974821 38.158424
2800 102.20414 58571.541 1.1236418 6423.783 -14978.517 2.2974821 38.158424
2850 101.74684 58571.541 1.1236418 6423.744 -14088.535 2.2974821 38.158424
2900 103.52686 58571.541 1.1236418 6423.7627 -14677.595 2.2974821 38.158424
2950 104.26668 58571.541 1.1236418 6423.7084 -13537.91 2.2974821 38.158424
3000 105.80904 58571.541 1.1236418 6423.7288 -13704.369 2.2974821 38.158424
3050 105.26602 58571.541 1.1236418 6423.7813 -14517.501 2.2974821 38.158424
3100 99.696684 58571.541 1.1236418 6423.7779 -14357.429 2.2974821 38.158424
3150 104.07134 58571.541 1.1236418 6423.7525 -14229.393 2.2974821 38.158424
3200 102.8851 58571.541 1.1236418 6423.805 -14991.301 2.2974821 38.158424
3250 103.2493 58571.541 1.1236418 6423.7728 -14639.167 2.2974821 38.158424
3300 107.07691 58571.541 1.1236418 6423.7474 -14229.398 2.2974821 38.158424
3350 102.00201 58571.541 1.1236418 6423.8186 -15164.169 2.2974821 38.158424
3400 105.92186 58571.541 1.1236418 6423.7457 -14062.921 2.2974821 38.158424
3450 104.55766 58571.541 1.1236418 6423.7847 -14677.573 2.2974821 38.158424
3500 105.12507 58571.541 1.1236418 6423.761 -14158.952 2.2974821 38.158424
3550 104.98564 58571.541 1.1236418 6423.8287 -15253.801 2.2974821 38.158424
3600 105.81707 58571.541 1.1236418 6423.7203 -13608.332 2.2974821 38.158424
3650 103.55717 58571.541 1.1236418 6423.8304 -15157.754 2.2974821 38.158424
3700 108.47405 58571.541 1.1236418 6423.8169 -15189.783 2.2974821 38.158424
3750 102.29849 58571.541 1.1236418 6423.7525 -14133.348 2.2974821 38.158424
3800 105.71327 58571.541 1.1236418 6423.7508 -14094.932 2.2974821 38.158424
3850 104.0763 58571.541 1.1236418 6423.6898 -13230.584 2.2974821 38.158424
3900 103.48707 58571.541 1.1236418 6423.7118 -13691.58 2.2974821 38.158424
3950 101.80128 58571.541 1.1236418 6423.7288 -13979.699 2.2974821 38.158424
4000 104.3647 58571.541 1.1236418 6423.7508 -14107.738 2.2974821 38.158424
4050 105.76199 58571.541 1.1236418 6423.7288 -13992.505 2.2974821 38.158424
4100 101.87914 58571.541 1.1236418 6423.7559 -14383.063 2.2974821 38.158424
4150 103.30526 58571.541 1.1236418 6423.7237 -13665.956 2.2974821 38.158424
4200 104.11302 58571.541 1.1236418 6423.8287 -15273.011 2.2974821 38.158424
4250 104.86282 58571.541 1.1236418 6423.8237 -15215.388 2.2974821 38.158424
4300 103.96216 58571.541 1.1236418 6423.7745 -14555.926 2.2974821 38.158424
4350 106.92803 58571.541 1.1236418 6423.7898 -14850.45 2.2974821 38.158424
4400 105.72137 58571.541 1.1236418 6423.7051 -13633.959 2.2974821 38.158424
4450 106.74243 58571.541 1.1236418 6423.6966 -13326.622 2.2974821 38.158424
4500 102.80064 58571.541 1.1236418 6423.7254 -13954.09 2.2974821 38.158424
4550 99.387173 58571.541 1.1236418 6423.7525 -14376.663 2.2974821 38.158424
4600 102.49103 58571.541 1.1236418 6423.805 -15196.198 2.2974821 38.158424
4650 104.44071 58571.541 1.1236418 6423.783 -14517.499 2.2974821 38.158424
4700 107.37142 58571.541 1.1236418 6423.7271 -13768.401 2.2974821 38.158424
4750 103.5653 58571.541 1.1236418 6423.8491 -15785.232 2.2974821 38.158424
4800 104.56389 58571.541 1.1236418 6423.7593 -14274.208 2.2974821 38.158424
4850 104.44827 58571.541 1.1236418 6423.7576 -14408.673 2.2974821 38.158424
4900 106.85256 58571.541 1.1236418 6423.7101 -13409.848 2.2974821 38.158424
4950 105.55209 58571.541 1.1236418 6423.6915 -13256.194 2.2974821 38.158424
5000 100.60127 58571.541 1.1236418 6423.7644 -14472.697 2.2974821 38.158424
Loop time of 40.4941 on 8 procs for 5000 steps with 6600 atoms
99.4% CPU use with 8 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-14279.8458953972 -14997.7142949335 -14472.6965588086
Force two-norm initial, final = 2549.8963 100.60127
Force max component initial, final = 77.230021 5.5602285
Final line search alpha, max atom move = 8.7132737e-16 4.8447793e-15
Iterations, force evaluations = 5000 5459
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 27.985 | 33.523 | 37.63 | 65.2 | 82.78
Bond | 0.21377 | 0.22735 | 0.24594 | 2.1 | 0.56
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 2.2214 | 6.3539 | 11.935 | 151.0 | 15.69
Output | 0.0068551 | 0.0070133 | 0.0079012 | 0.4 | 0.02
Modify | 0.02582 | 0.028891 | 0.032082 | 1.3 | 0.07
Other | | 0.3541 | | | 0.87
Nlocal: 825 ave 844 max 799 min
Histogram: 1 0 1 1 0 1 1 0 1 2
Nghost: 5393.12 ave 5431 max 5351 min
Histogram: 1 1 0 2 0 0 1 0 1 2
Neighs: 260808 ave 299550 max 217366 min
Histogram: 1 3 0 0 0 0 0 0 1 3
Total # of neighbors = 2086464
Ave neighs/atom = 316.13091
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
undump sci
unfix upperW
unfix lowerW
print "AFTER MINIMIZE WITH WALL..."
AFTER MINIMIZE WITH WALL...
print "zlow=${lowz}"
zlow=2.29748207888527
print "zhigh=${highz}"
zhigh=38.1584237147357
Total wall time: 1:34:45