Dear all
I am very new to lammps, can any one tell wats wrong with the program becoz it runs till the and in between i get warnning message like
1.WARNING: One or more atoms are time integrated more than once (…/modify.cpp:245)
i saw one earlier post in which some one mentioned that this due use of npt and nve together, but i didn’ t add this combination but still it is coming
2.WARNING: Building an occasional neighobr list when atoms may have moved too far (…/neighbor.cpp:1453)
in manual reason for ,This can cause LAMMPS to crash when the neighbor list is built. The solution is to check for building the regular neighbor lists more frequently
but my program is running and it gives this error randomly till the end and due to this quenching is not achieved like
CuZr quenching simulation
units metal
echo both
atom_style atomic
dimension 3
boundary p p p
region box block 0 50 0 30 0 20 units box
create_box 2 box
lattice fcc 3.61
region cu block 0 50 0 30 0 20 units box
create_atoms 1 region cu units box
creating composition using set command for cu50zr50 alloy
set region cu type/fraction 2 0.5 12393
timestep 0.002
pair_style eam/fs
pair_coeff * * …/…/potentials/CuZr_mm.eam.fs Cu Zr
Energy Minimization
minimize 1.0e-4 1.0e-6 100000 100000
thermo 100
thermo_style custom step temp vol press etotal
#dump 1 all atom 1000 5050_q_3d_s.dump.lammpstrj id type x y z vx vy vz
#dump_modify 1 scale no
log log5050_q_3d_s.data
velocity all create 300 8728007 rot yes mom yes dist gaussian
#fixes
compute myRDF all rdf 100
fix 1 all ave/time 100 1 100 c_myRDF file Cu_zr_melt_3.rdf mode vector
fix 2 all npt temp 300.0 2300.0 0.2 iso 0.0 0.0 0.2
run 20000
fix 3 all npt temp 2300.0 2300.0 0.2 iso 0.0 0.0 0.2
run 20000
fix 4 all npt temp 2300.0 300 0.2 iso 0.0 0.0 0.2
run 10000
Step Temp Volume Press TotEng
40080 2481.3812 56068.129 3979.4317 -11481.68
40100 2447.4336 55999.28 2820.7923 -11513.536
40200 2062.2009 54934.202 3428.7184 -11844.555
40300 1881.4712 54628.52 -2071.9586 -12062.711
40400 1737.7362 54016.597 3199.9018 -12215.657
40500 1632.4165 53824.175 459.94596 -12319.141
WARNING: Building an occasional neighobr list when atoms may have moved too far (…/neighbor.cpp:1453)
40600 1582.4312 53559.116 301.22049 -12379.287
40700 1556.5531 53560.93 -831.71627 -12413.77
40800 1535.3645 53482.967 390.25639 -12434.671
40900 1547.7313 53508.81 -302.16071 -12439.623
41000 1536.5958 53617.12 -1532.2736 -12432.835
41100 1547.3152 53714.157 -1597.8884 -12418.064
41200 1601.3654 53569.138 491.931 -12399.565
41300 1592.4719 53503.218 2822.8316 -12391.382
41400 1630.4861 53482.929 2193.1482 -12377.15
41500 1644.5233 53758.198 -214.44345 -12354.993
41600 1661.6944 53810.754 -2040.6612 -12336.547
41700 1665.82 53815.735 18.736097 -12316.523
41800 1669.267 53961.816 -1653.0047 -12303.002
41900 1731.4577 53813.122 -61.835984 -12289.418
42000 1693.0041 53834.366 2656.548 -12273.998
42100 1712.5187 54018.55 245.0537 -12258.772
42200 1757.8713 53963.545 2038.371 -12239.124
42300 1715.6938 54325.148 -3466.5672 -12227.332
42400 1780.9869 54058.974 1205.8808 -12219.663
42500 1759.6647 54064.855 1960.6464 -12218.26
42600 1752.7171 54219.123 -1792.3176 -12218.462
42700 1731.38 54143.179 378.38112 -12215.583
42800 1747.4896 54122.953 1379.5386 -12211.798
42900 1789.9953 53873.087 1684.1617 -12219.64
43000 1725.9295 54141.206 -334.21875 -12229.959
43100 1714.0822 54044.713 -296.75505 -12245.087
43200 1688.5966 53950.386 2018.9219 -12263.481
43300 1697.8535 54058.593 -2667.2864 -12291.559
43400 1622.6783 53800.579 1054.2192 -12313.109
43500 1578.8297 53836.442 -60.627644 -12335.031
43600 1603.7627 53873.715 -2762.5395 -12350.285
43700 1636.7556 53593.901 299.68955 -12362.757
43800 1597.1371 53721.126 -94.769229 -12383.556
WARNING: Building an occasional neighobr list when atoms may have moved too far (…/neighbor.cpp:1453)
43900 1580.6459 53786.251 -2693.8024 -12390.687
44000 1608.7047 53679.86 -317.44503 -12390.514
44100 1625.2835 53678.236 -2513.9231 -12389.574
44200 1577.8848 53707.264 -535.52866 -12388.154
44300 1638.3848 53554.202 671.16278 -12383.752
44400 1617.6861 53556.915 2030.2701 -12384.224
44500 1635.5205 53531.717 1983.7637 -12382.276
44600 1573.9592 53594.961 3342.7225 -12377.222
44700 1603.1192 53555.726 2945.2834 -12370.961
44800 1639.6484 53645.315 1092.2241 -12362.236
44900 1626.5712 53646.664 4047.8047 -12356.835
45000 1647.7186 53737.027 -85.906774 -12346.052
45100 1652.0921 53582.782 3955.8347 -12337.608
45200 1658.1747 53935.955 -3421.8394 -12333.478
45300 1645.6949 53820.013 -142.70413 -12329.462
45400 1695.1425 53701.043 1162.7316 -12322.893
45500 1682.3329 53705.476 2232.9311 -12321.721
WARNING: Building an occasional neighobr list when atoms may have moved too far (…/neighbor.cpp:1453)
45600 1673.7586 53961.056 -2005.5784 -12320.137
45700 1690.0179 53765.436 576.11163 -12313.645
45800 1668.5498 53750.363 808.34769 -12310.399
45900 1671.6306 53915.475 -703.86738 -12304.395
46000 1670.2617 53940.756 -2346.2878 -12297.707
46100 1696.8061 53711.539 4334.5446 -12287.957
46200 1708.332 53862.245 613.3028 -12283.1
WARNING: Building an occasional neighobr list when atoms may have moved too far (…/neighbor.cpp:1453)
46300 1733.8135 53486.093 6877.8968 -12289.414
46400 1697.4242 54124.019 -3535.1664 -12282.475
46500 1697.6738 53962.461 -1331.2676 -12270.521
46600 1740.2158 53829.224 697.35459 -12267.678
46700 1703.8115 54039.522 -2869.525 -12270.272
46800 1701.3535 54090.372 -3412.0312 -12271.361
46900 1674.1963 53687.392 6476.434 -12259.431
47000 1697.7278 53984.226 940.72464 -12248.268
47100 1698.0011 53820.269 3962.3359 -12239.386
47200 1734.0442 54139.102 -2341.4391 -12229.362
47300 1713.5719 53913.905 3264.1231 -12218.304
47400 1756.9435 53893.138 2698.7257 -12211.983
47500 1746.3797 54202.346 -1081.581 -12203.098
47600 1757.6249 54332.889 -4697.0738 -12192.1
47700 1758.6617 54276.306 -451.22923 -12178.975
47800 1830.0835 54227.177 2091.1419 -12150.634
47900 1843.2476 54331.867 -366.33422 -12135.487
48000 1857.3564 54407.553 -1149.2566 -12117.576
48100 1847.3846 54331.053 526.37254 -12106.053
48200 1910.3356 54383.844 11.391528 -12085.276
48300 1887.6922 54625.806 -1028.3763 -12054.945
48400 1972.6734 54769.949 -2570.0074 -12021.465
48500 1942.3572 54511.826 2365.6551 -12005.102
48600 1954.2475 54637.829 1052.5604 -12006.668
48700 1994.1546 54644.162 755.64762 -12001.121
48800 1982.7875 54688.573 202.05666 -11995.255
48900 1942.2355 55053.1 -5013.6317 -11994.133
49000 1927.6847 54566.399 4222.4266 -11988.221
49100 2015.941 54836.099 -1217.7338 -11985.537
49200 1979.8213 54837.806 -372.13045 -11985.804
49300 1932.0684 54856.376 -1535.1641 -11997.711
49400 1934.6138 54536.368 2406.4073 -12023.931
49500 1881.0796 54470.615 1632.8038 -12056.433
49600 1863.1202 54282.71 3944.9946 -12083.114
49700 1807.9452 54573.961 -4113.781 -12121.301
49800 1807.9889 54356.12 -872.51791 -12165.837
49900 1789.0571 54135.872 -406.48291 -12214.778
50000 1705.4401 53681.933 5574.0997 -12267.523
50080 1599.8792 53824.955 -89.647057 -12323.385
Loop time of 86.8491 on 4 procs for 10000 steps with 2856 atoms