hi,everyone!
Does anyone come across this problem?
My lammps vision is 18Jan11
As I input
units metal
.
.
pair_style meam
pair_coeff * * library.meam Fe NULL Fe
velocity all create 300 187287 dist gaussian
neighbor 0.3 bin
neigh_modify delay 0 check yes
fix 1 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0
compute mytemp all temp
compute mypress all pressure mytemp
fix ave_temp all ave/time 1 10 10 c_mytemp c_mypress file ave.dat title1 “fix ave/time command exam!”
thermo 1
thermo_style custom step temp press etotal
thermo_modify norm no temp mytemp press mypress
. . . . . .
run 1000
. . . . . .
Output ave.dat
fix ave/time command exam!
TimeStep c_mytemp c_mypress
10 282.941 14788.9
20 205.047 17556.5
30 113.393 21061.6
40 70.4958 23216.7
50 94.3679 23035.8
60 149.576 21433.8
70 183.651 20170.5
80 176.099 20283.6
90 150.55 21239.2
100 139.904 21776.2
110 151.848 21521.8
120 167.816 21103.6
130 171.23 21076.6
140 161.63 21534.8
150 148.393 22115
160 148.327 22276.7
170 161.362 21936.4
180 171.89 21560.3
190 169.595 21630.3
200 157.397 22120.8
210 148.314 22624.1
220 150.428 22799.2
230 162.861 22477.2
240 174.16 22015.1
250 173.21 21859.9
260 164.096 21955.6
270 154.62 22103.7
280 152.68 22079.4
290 158.301 21847.2
300 165.107 21601.4
310 167.33 21526.2
320 163.526 21612.5
330 160.756 21688.4
340 161.813 21680.4
350 165.248 21635.1
360 168.519 21570.5
370 167.964 21611.8
380 163.293 21809.2
390 158.18 22036.1
400 155.737 22129.7
410 158.636 21989.4
420 163.376 21836.6
430 164.781 21878.5
440 160.356 22079
450 155.614 22231.1
460 153.321 22299.4
470 154.604 22337.7
480 159.655 22270.6
490 165.317 22045
500 167.893 21838.6
510 167.101 21807.2
520 164.045 21926.3
530 161.28 22125.7
540 159.231 22310.9
550 158.366 22357.8
560 160.646 22263
570 162.485 22186.2
580 163.797 22181.3
590 166.527 22110.4
600 169.973 21998.6
610 169.801 22039.8
620 164.238 22256.2
630 158.47 22496
640 156.718 22577
650 159.258 22436.3
660 164.67 22239.6
670 167.462 22140.5
680 167.643 22133.3
690 166.833 22170.3
700 165.637 22170.1
710 164.343 22164.3
720 163.08 22230.8
730 164.311 22278.4
740 167.618 22214.1
750 169.706 22215.9
760 169.202 22366.8
770 167.422 22479.5
780 166.732 22562.7
790 166.883 22759.7
800 166.94 23020.7
810 169.928 23110.4
820 172.85 23078.9
830 173.628 23051
840 174.277 23040.3
850 174.456 23139.4
860 173.75 23321.2
870 173.679 23543.4
880 172.6 23833.3
890 171.71 24104
900 174.019 24218
910 176.993 24291.4
920 178.911 24455
930 180.207 24662.3
940 179.583 24833.5
950 178.385 24922.3
960 178.76 24972.8
970 180.294 25009.7
980 182.495 25125.2
990 184.628 25384.2
1000 183.812 25683.2
I have tried to run more steps, the equilibrium temperature and pressure seems stay at around 180K and 25000bar. Why the final temp. and press. is not the one I have fixed? i.e. 300K and 1bar.
Would someone explain it for me?
Thanks!
If I had ten hours to cut woods,I will spend eight sharping my axe and two for cutting.