Dear all
I am trying to use “compute stress/atom” command to calculate the stress in a group of atoms in a tension simulation.
I have ran the command bellow that was written in the manual to understand the stress per atom.
compute peratom all stress/atom
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
thermo_style custom step temp etotal press v_press
in a relaxation simulation that there is no deformation, the results of press and v_press are the same, but when I use these command in deformation simulation the results of press_v and press are very different.
Step Temp TotEng Press press
0 306.21122 -26909.77 5554.2245 6279.7896
10 307.76323 -26908.199 5564.4874 6277.1952
20 308.60394 -26908.171 5508.3168 6220.5622
30 307.44932 -26909.513 5438.898 6161.713
40 304.09562 -26910.767 5401.3716 6134.0715
50 299.68794 -26910.833 5415.9557 6149.0428
60 296.05891 -26910.001 5440.972 6167.2566
70 295.21119 -26909.403 5413.9384 6135.3199
80 297.60041 -26909.545 5326.359 6048.7852
90 301.22997 -26909.764 5223.3615 5947.4729
100 303.25684 -26909.322 5172.3212 5892.8362
110 302.19861 -26908.378 5193.0122 5905.9606
120 299.84298 -26907.834 5220.7549 5929.4484
130 299.62624 -26908.203 5170.7321 5882.5048
140 302.67038 -26908.984 5041.3344 5759.5094
150 306.62452 -26909.395 4921.7896 5643.4132
160 307.72227 -26909.195 4869.2521 5589.4129
170 305.2137 -26908.964 4872.1763 5590.6135
180 302.34487 -26909.479 4854.047 5576.6711
190 302.04566 -26910.528 4771.3034 5502.3269
200 303.52769 -26911.044 4685.0489 5420.1456
210 303.97972 -26910.193 4663.9115 5392.0232
220 303.01881 -26908.472 4688.958 5403.0738
230 302.95691 -26907.21 4692.4168 5396.2097
240 304.17546 -26907.05 4639.1107 5341.4032
250 303.92415 -26907.562 4571.3363 5277.5354
260 300.6653 -26908.237 4557.7393 5269.1636
270 296.83883 -26908.895 4570.9251 5287.4485
280 296.49747 -26909.441 4531.4271 5252.1562
290 299.48426 -26909.4 4458.7116 5178.9502
300 301.83187 -26908.556 4407.9229 5121.2799
310 301.81947 -26907.93 4389.2474 5097.5079
320 300.83131 -26908.404 4344.7288 5056.715
330 300.15538 -26909.614 4293.982 5015.5858
340 300.88128 -26910.751 4230.1987 4960.8455
350 303.57511 -26911.349 4133.9389 4869.2285
360 306.54346 -26911.208 4046.0796 4780.0577
370 307.59332 -26910.305 3997.3147 4723.8706
380 306.26579 -26908.871 4005.2923 4720.1842
390 303.81941 -26907.846 4047.1519 4753.6823
400 301.71533 -26908.182 4056.6523 4765.7683
410 300.74583 -26909.816 3984.8923 4707.0524
420 300.41712 -26911.747 3856.1498 4593.7992
430 299.54633 -26912.924 3754.3772 4501.6037
440 297.55928 -26912.916 3706.8453 4454.1649
450 295.0736 -26911.735 3718.2815 4456.3371
460 293.38923 -26910.083 3755.2336 4480.2793
470 293.61057 -26909.238 3760.592 4479.086
480 295.71381 -26909.761 3699.8834 4422.7632
490 298.17352 -26910.921 3619.6482 4352.0011
500 299.46118 -26911.747 3562.531 4301.5647
510 299.80794 -26911.995 3518.8979 4259.9185
520 299.91087 -26911.935 3467.1076 4207.5549
530 299.49286 -26911.508 3429.9804 4166.8691
540 298.47839 -26910.434 3432.8459 4160.9616
550 297.85241 -26908.935 3445.0505 4160.9906
560 298.63459 -26907.846 3416.5289 4123.6003
570 300.40977 -26908.191 3312.9061 4022.62
580 301.59209 -26910.165 3167.0523 3892.4665
590 301.57608 -26912.518 3029.867 3774.0645
600 300.67093 -26913.086 2973.0036 3721.6354
Please help me to understand why it was happened.
thanks