Dear all
I have been trying to start off the simulation by initiating the temperature to 8000K before quenching it to 300k. However, I have obtained weird results as follow for my temperature. It drops drastically from 8000K to 3K to 8K then dropped to 2K again!
Step Temp mytemp Press Volume Enthalpy KinEng PotEng TotEng Lx Ly Lz
1 8000 8000 147985.85 45499.293 -47155.45 8271.6152 -59629.631 -51358.015 35.7 35.7 35.7
500 3.2476022 3.2476022 195740.8 45499.293 -18585.88 3.3578645 -24147.969 -24144.611 35.7 35.7 35.7
1000 8.209267 8.209267 164063.91 45499.293 -22146.158 8.4879872 -26813.803 -26805.315 35.7 35.7 35.7
1500 1.9333188 1.9333188 146585.27 45499.293 -23697.011 1.9989587 -27861.801 -27859.802 35.7 35.7 35.7
2000 2.8635126 2.8635126 140562.7 45499.293 -24062.913 2.9607343 -28057.633 -28054.672 35.7 35.7 35.7
2500 2.413017 2.413017 134935.82 45499.293 -24726.209 2.4949435 -28560.669 -28558.174 35.7 35.7 35.7
3000 2.3054034 2.3054034 124513.15 45499.293 -25402.911 2.3836762 -28941.272 -28938.889 35.7 35.7 35.7
3500 0.75438394 0.75438394 118059.3 45499.293 -25909.088 0.7799967 -29262.566 -29261.786 35.7 35.7 35.7
4000 4.1562003 4.1562003 113782.63 45499.293 -26278.981 4.2973112 -29514.526 -29510.228 35.7 35.7 35.7
4500 1.0812323 1.0812323 120325.21 45499.293 -26157.232 1.1179421 -29575.397 -29574.279 35.7 35.7 35.7
5000 2.2291664 2.2291664 114692.3 45499.293 -26529.938 2.3048508 -29789.324 -29787.019 35.7 35.7 35.7
5500 1.5746165 1.5746165 120730.51 45499.293 -26373.414 1.6280777 -29803.599 -29801.97 35.7 35.7 35.7
6000 0.89677911 0.89677911 116514.11 45499.293 -26485.288 0.92722647 -29795.033 -29794.105 35.7 35.7 35.7
6500 0.82060821 0.82060821 122853.67 45499.293 -26257.395 0.84846942 -29747.094 -29746.245 35.7 35.7 35.7
7000 0.9418315 0.9418315 112824.76 45499.293 -26738.675 0.97380847 -29943.695 -29942.721 35.7 35.7 35.7
7500 0.84125028 0.84125028 113635.15 45499.293 -26731.413 0.86981233 -29959.342 -29958.473 35.7 35.7 35.7
8000 1.1307306 1.1307306 108311.86 45499.293 -27036.491 1.1691211 -30113.547 -30112.377 35.7 35.7 35.7
8500 10872.179 10872.179 513852.99 45499.293 -2622.0308 11241.31 -28455.957 -17214.648 35.7 35.7 35.7
9000 0.13399614 0.13399614 109740.57 45499.293 -26929.072 0.13854556 -30045.67 -30045.532 35.7 35.7 35.7
9500 0.1347941 0.1347941 107783.32 45499.293 -27064.398 0.13937061 -30125.414 -30125.275 35.7 35.7 35.7
10000 0.32513566 0.32513566 104644.04 45499.293 -27218.198 0.33617463 -30190.26 -30189.924 35.7 35.7 35.7
10500 48.755549 48.755549 102550.61 45499.293 -27379.321 50.410893 -30342.008 -30291.597 35.7 35.7 35.7
11000 2.0365517 2.0365517 139822.1 45499.293 -24239.792 2.1056965 -28212.626 -28210.52 35.7 35.7 35.7
11500 1.4115211 1.4115211 123928.65 45499.293 -25673.814 1.4594449 -29194.652 -29193.192 35.7 35.7 35.7
12000 0.92354924 0.92354924 110936.52 45499.293 -26531.457 0.95490549 -29682.835 -29681.88 35.7 35.7 35.7
12500 0.19326419 0.19326419 108420.15 45499.293 -26718.875 0.19982587 -29798.037 -29797.837 35.7 35.7 35.7
13000 0.2824743 0.2824743 103538.62 45499.293 -26971.709 0.29206484 -29912.335 -29912.043 35.7 35.7 35.7
13500 0.52719964 0.52719964 99748.239 45499.293 -27228.166 0.54509907 -30061.404 -30060.859 35.7 35.7 35.7
14000 6.162192 6.162192 95414.448 45499.293 -27562.273 6.3714102 -30278.265 -30271.893 35.7 35.7 35.7
14500 1.3122217 1.3122217 124593.45 45499.293 -25658.971 1.3567741 -29198.585 -29197.229 35.7 35.7 35.7
15000 1.4424984 1.4424984 117887.62 45499.293 -26157.821 1.491474 -29507.136 -29505.644 35.7 35.7 35.7
15500 1.7469319 1.7469319 111257.48 45499.293 -26411.474 1.8062435 -29572.818 -29571.011 35.7 35.7 35.7
16000 3.030266 3.030266 148686.84 45499.293 -24393.565 3.1331493 -28619.171 -28616.037 35.7 35.7 35.7
16500 115161.34 115161.34 2935036.2 45499.293 173317.26 119071.28 -29104.435 89966.848 35.7 35.7 35.7
17000 0.30762128 0.30762128 108913.06 45499.293 -26370.073 0.31806561 -29463.35 -29463.032 35.7 35.7 35.7
17500 0.9705821 0.9705821 103961.29 45499.293 -26661.395 1.0035352 -29614.736 -29613.732 35.7 35.7 35.7
18000 30.196232 30.196232 95284.665 45499.293 -27082.513 31.221451 -29819.669 -29788.447 35.7 35.7 35.7
18500 0.30440262 0.30440262 96730.446 45499.293 -27014.421 0.31473767 -29761.729 -29761.414 35.7 35.7 35.7
19000 0.5868431 0.5868431 93877.425 45499.293 -27206.595 0.60676754 -29873.173 -29872.567 35.7 35.7 35.7
19500 12.059545 12.059545 119159.81 45499.293 -23297.584 12.46899 -26694.005 -26681.536 35.7 35.7 35.7
20000 2.2120446 2.2120446 119698.52 45499.293 -25228.887 2.2871477 -28630.424 -28628.137 35.7 35.7 35.7
20001 2.0335475 2.0335475 120750.5 45499.293 -25201.332 2.1025903 -28632.559 -28630.456 35.7 35.7 35.7
Loop time of 1144.36 on 16 procs for 20000 steps with 4908 atoms
Is there some advice that could be given as such situation did not arise when fix npt were being used. The following is the input code used:
atom_style charge
boundary p p p
units metal
dimension 3
neighbor 2.5 bin
neigh_modify delay 1 every 1 check yes