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Description Hello, when running the benchmark simulation, I met a cudaDeviceSynchronize() error at the npt step. I checked the output log and found that the volume and temperature were weird since 137000 step. I haven't change anythink in the /benchmark directory. Could anyone help me?
Here is the output log:
hwloc/linux: Ignoring PCI device with non-16bit domain.
Pass --enable-32bits-pci-domain to configure to support such devices
(warning: it would break the library ABI, don't enable unless really needed).
LAMMPS (2 Aug 2023 - Update 3)
KOKKOS mode with Kokkos version 3.7.2 is enabled (src/KOKKOS/kokkos.cpp:108)
will use up to 1 GPU(s) per node
Kokkos::OpenMP::initialize WARNING: OMP_PROC_BIND environment variable not set
In general, for best performance with OpenMP 4.0 or better set OMP_PROC_BIND=spread and OMP_PLACES=threads
For best performance with OpenMP 3.1 set OMP_PROC_BIND=true
For unit testing set OMP_PROC_BIND=false
using 1 OpenMP thread(s) per MPI task
Reading data file ...
orthogonal box = (0 0 0) to (35.9208 35.9208 35.9208)
1 by 1 by 1 MPI processor grid
reading atoms ...
4116 atoms
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.002 seconds
read_data CPU = 0.018 seconds
BAMBOO is using device cuda
Using direct edge mode
cutoff_net: 5, cutoff_coul: 5, cutoff_disp: 10
Construct type mapper:
i: 0 symbol: H index: 1
i: 1 symbol: LI index: 3
i: 2 symbol: C index: 6
i: 3 symbol: O index: 8
i: 4 symbol: F index: 9
i: 5 symbol: P index: 15
Loading model from benchmark.pt
PPPM Kokkos initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.6135672
grid = 64 64 64
stencil order = 5
estimated absolute RMS force accuracy = 0.0015365539
estimated relative force accuracy = 4.6272863e-06
using double precision KISS FFT
3d grid and FFT values/proc = 421875 262144
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 13, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair bamboo/kk, perpetual
attributes: full, newton off, kokkos_device
pair build: full/bin/kk/device
stencil: full/bin/3d
bin: kk/device
Setting up cg/kk style minimization ...
Unit style : real
Current step : 0
WARNING: Fix with atom-based arrays not compatible with sending data in Kokkos communication, switching to classic exchange/border communication (src/KOKKOS/comm_kokkos.cpp:666)
WARNING: Fix with atom-based arrays not compatible with Kokkos sorting on device, switching to classic host sorting (src/KOKKOS/atom_kokkos.cpp:215)
Per MPI rank memory allocation (min/avg/max) = 48.98 | 48.98 | 48.98 Mbytes
Step Temp Press Volume Density PotEng KinEng TotEng E_vdwl E_coul S/CPU
0 300 15957.488 46348.747 1.237773 -445482.29 3679.81 -441802.48 -406898.82 28194.76 0
231 300 -878.58725 46348.747 1.237773 -451907.58 3679.81 -448227.77 -412897.61 28139.391 7.3249798
Loop time of 31.5497 on 1 procs for 231 steps with 4116 atoms
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-445482.289703442 -451907.408181589 -451907.579885115
Force two-norm initial, final = 3243.1408 30.886191
Force max component initial, final = 220.55499 6.2514278
Final line search alpha, max atom move = 8.5941805e-12 5.3725899e-11
Iterations, force evaluations = 231 649
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.726 | 26.726 | 26.726 | 0.0 | 84.71
Bond | 0.00010077 | 0.00010077 | 0.00010077 | 0.0 | 0.00
Kspace | 4.6336 | 4.6336 | 4.6336 | 0.0 | 14.69
Neigh | 0.0303 | 0.0303 | 0.0303 | 0.0 | 0.10
Comm | 0.0094213 | 0.0094213 | 0.0094213 | 0.0 | 0.03
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.1497 | | | 0.47
Nlocal: 4116 ave 4116 max 4116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 16889 ave 16889 max 16889 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 3.35962e+06 ave 3.35962e+06 max 3.35962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3359624
Ave neighs/atom = 816.23518
Ave special neighs/atom = 0
Neighbor list builds = 2
Dangerous builds = 0
PPPM Kokkos initialization ...
WARNING: System is not charge neutral, net charge = -0.0049905777 (src/kspace.cpp:327)
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 0.61355776
grid = 64 64 64
stencil order = 5
estimated absolute RMS force accuracy = 0.0020140092
estimated relative force accuracy = 6.0651288e-06
using double precision KISS FFT
3d grid and FFT values/proc = 421875 262144
Setting up Verlet run ...
Unit style : real
Current step : 231
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 49.41 | 49.41 | 49.41 Mbytes
Step Temp Press Volume Density PotEng KinEng TotEng E_vdwl E_coul S/CPU
231 300 -878.59074 46348.747 1.237773 -473972.7 3679.81 -470292.89 -412897.68 28138.24 0
1000 313.88528 -296.229 44809.124 1.2803024 -470501.45 3850.1273 -466651.33 -409534.85 28027.572 18.333915
2000 299.26865 265.89158 45268.93 1.267298 -470509.86 3670.8392 -466839.02 -409549.52 28059.49 18.831514
3000 298.98835 -947.89155 44823.078 1.2799038 -470535.05 3667.4011 -466867.65 -409585.07 28014.01 18.698297
4000 297.72621 1037.0759 44816.184 1.2801006 -470601.85 3651.9196 -466949.93 -409702.17 28059.482 18.560862
5000 301.85669 1182.7635 44631.597 1.2853949 -470643.54 3702.5842 -466940.96 -409718.13 28068.441 18.496679
6000 305.41635 197.40162 44187.631 1.2983096 -470630.47 3746.2472 -466884.22 -409687.2 28037.32 18.395386
7000 299.66388 -863.17356 43984.021 1.3043197 -470724.35 3675.6871 -467048.66 -409730.03 28024.277 18.3921
8000 297.51513 547.95559 43839.693 1.3086138 -470776.54 3649.3305 -467127.21 -409820.93 28053.244 18.380895
9000 298.72253 23.137325 43938.697 1.3056652 -470720.59 3664.1405 -467056.45 -409766.13 28057.566 18.347578
10000 307.01793 -570.11612 44167.115 1.2989127 -470679.4 3765.8922 -466913.51 -409720.71 28049.867 18.27985
11000 308.46646 529.56807 44508.313 1.2889553 -470880.91 3783.6598 -467097.25 -409935.45 28078.758 18.20831
12000 312.06011 -385.05276 44008.186 1.3036035 -470772.64 3827.7398 -466944.9 -409841.9 28068.713 18.270271
13000 303.40008 1216.3574 43873.349 1.3076099 -470725.72 3721.5155 -467004.2 -409756.86 28064.672 18.259462
14000 302.95012 -425.21355 43778.73 1.3104361 -470807.12 3715.9962 -467091.12 -409872.49 28050.992 18.158452
15000 302.03521 -31.403234 43734.88 1.31175 -470684.85 3704.774 -466980.07 -409766.62 28091.719 18.292228
16000 296.303 694.70496 43895.464 1.3069511 -470782.89 3634.4624 -467148.43 -409847.22 28082.279 18.24185
17000 305.8941 1047.3454 43418.227 1.3213166 -470802.5 3752.1073 -467050.39 -409875.38 28047.875 18.367046
18000 303.80834 356.58079 43742.662 1.3115166 -470894.12 3726.5232 -467167.6 -409951.38 28061.725 18.269033
19000 295.0249 -374.40788 43522.847 1.3181405 -470770.52 3618.7853 -467151.74 -409834.17 28045.049 18.25066
20000 302.42074 1485.8616 43258.03 1.3262099 -470810.34 3709.5029 -467100.84 -409871.67 28067.668 18.161308
21000 306.13434 193.6592 43161.223 1.3291845 -470801.11 3755.054 -467046.05 -409842.91 28042.912 18.144998
22000 300.40473 613.14321 43179.957 1.3286078 -470835.07 3684.7745 -467150.3 -409872.46 28042.02 18.147856
23000 303.2788 309.1152 43170.075 1.3289119 -470897.11 3720.0279 -467177.08 -409928.58 28045.893 18.190681
24000 288.22902 955.0004 43331.74 1.3239539 -470758.99 3535.4268 -467223.57 -409832.5 28078.441 18.155632
25000 300.59444 1624.5462 43140.55 1.3298214 -470895.14 3687.1015 -467208.04 -409965.81 28102.875 18.111999
26000 308.10652 -1856.6925 42984.081 1.3346622 -470909.52 3779.2449 -467130.27 -409925.58 28037.957 18.088956
27000 302.66236 -1350.2544 43055.447 1.3324499 -470986.82 3712.4666 -467274.36 -409998.44 28055.318 18.169288
28000 301.4034 1132.0129 43478.847 1.3194744 -470875.99 3697.0242 -467178.97 -409985.14 28101.301 18.118671
29000 309.05603 2057.1647 43185.052 1.328451 -470823.1 3790.8916 -467032.21 -409904.83 28086.016 18.053694
30000 293.00922 -231.79418 43088.303 1.3314339 -470895.4 3594.0609 -467301.34 -409949.65 28043.523 17.923248
31000 299.19751 2151.6349 42625.901 1.3458772 -470877.89 3669.9666 -467207.92 -409921.63 28068.385 17.923638
32000 300.63591 -778.49036 42737.361 1.3423671 -470949.27 3687.6101 -467261.66 -410009.71 28061.959 18.010047
33000 300.32197 1223.1669 42638.544 1.3454781 -470954.51 3683.7593 -467270.75 -409983.28 28063.277 17.994213
34000 303.31892 520.97715 43255.593 1.3262846 -470913.97 3720.52 -467193.45 -409978.95 28066.012 18.060922
35000 294.61439 1957.8773 43311.871 1.3245613 -470836.95 3613.75 -467223.2 -409932.77 28094.453 18.083213
36000 300.1714 -909.08712 42986.255 1.3345947 -470884.8 3681.9124 -467202.89 -409894.72 28028.16 18.050568
37000 303.61645 1980.3869 42732.134 1.3425313 -471022.74 3724.1696 -467298.57 -410108.77 28121.859 18.04549
38000 301.6603 391.61958 42653.131 1.3450179 -470935.87 3700.1753 -467235.69 -409989.17 28068.262 18.039591
39000 298.05065 1717.3799 42826.772 1.3395646 -470981.13 3655.8993 -467325.23 -410047.82 28104.91 17.988662
40000 302.69834 501.47931 42788.542 1.3407614 -471038.05 3712.9079 -467325.14 -410046.61 28051.887 17.92307
41000 301.08779 647.4755 42680.833 1.344145 -471022.23 3693.1529 -467329.07 -410062.32 28077.012 17.849731
42000 301.86382 -257.90951 42751.649 1.3419185 -470992.36 3702.6717 -467289.69 -409990.83 28052.02 17.90133
43000 297.90327 -1150.1711 42911.555 1.3369179 -470964.12 3654.0915 -467310.03 -409981.93 28032.676 17.924782
44000 295.37642 441.19635 43000.973 1.3341379 -470928.09 3623.097 -467304.99 -409970.19 28056.031 17.913388
45000 301.11892 23.60178 42634.255 1.3456134 -471061.44 3693.5347 -467367.91 -410089.17 28044.67 17.855967
46000 296.84452 -768.5912 42393.346 1.3532602 -470967.95 3641.1048 -467326.84 -409975.77 28010.521 17.878689
47000 304.19106 -442.68783 43141.063 1.3298056 -470927.85 3731.2176 -467196.64 -409959.52 28014.578 17.738835
48000 290.44317 -833.17998 43049.886 1.332622 -470996.34 3562.5856 -467433.75 -410045.16 28039.289 17.871802
49000 303.24526 -1782.3755 42743.35 1.342179 -471055.78 3719.6165 -467336.16 -410062.68 28020.926 17.909702
50000 293.58914 -866.60011 42744.612 1.3421394 -471066.72 3601.1742 -467465.55 -410094.38 28044.008 17.929499
51000 308.73211 1001.9677 42414.965 1.3525704 -471012.81 3786.9184 -467225.89 -410058.99 28074.682 17.837748
52000 308.70815 1111.5116 42311.104 1.3558906 -471106.33 3786.6245 -467319.7 -410198.39 28111.984 17.865146
53000 301.34568 405.60186 42173.277 1.3603218 -471095.86 3696.3161 -467399.54 -410121 28072.184 17.790956
54000 303.64278 -266.32843 42390.259 1.3533587 -470976.21 3724.4925 -467251.71 -410014.97 28058.875 17.839516
55000 297.34992 564.70935 42434.711 1.351941 -471159.23 3647.3041 -467511.92 -410201.85 28065.102 17.871514
56000 306.00507 2135.9294 41849.062 1.3708605 -471054.52 3753.4683 -467301.05 -410118.51 28108.697 17.835574
57000 298.90785 -2198.9087 42559.216 1.347986 -471046.23 3666.4137 -467379.82 -410112.89 28046.301 17.724998
58000 301.64192 -156.28692 42250.011 1.3578512 -471168.07 3699.9499 -467468.12 -410240.12 28076.309 17.79684
59000 300.70884 -1900.0297 42293.385 1.3564586 -471060.24 3688.5046 -467371.74 -410075.65 28066.338 17.763719
60000 304.1951 -517.14226 42389.971 1.3533679 -471127.15 3731.2672 -467395.88 -410188.36 28075.98 17.702678
61000 304.71529 -211.42517 42337.096 1.3550581 -471076.11 3737.6479 -467338.47 -410133.7 28079.383 17.809795
62000 298.29187 106.53995 42331.458 1.3552386 -471081.82 3658.8581 -467422.96 -410154.29 28086.979 17.766038
63000 307.03036 516.82042 42364.503 1.3541815 -471158.22 3766.0446 -467392.17 -410196.26 28068.818 17.758169
64000 296.28513 -703.65097 42190.824 1.359756 -471022.62 3634.2433 -467388.38 -410050.4 28061.148 17.704854
65000 295.56204 -1185.628 42275.261 1.3570401 -471117.33 3625.3738 -467491.95 -410180.93 28073.711 17.596635
66000 299.15775 1199.5955 41808.242 1.372199 -471056.76 3669.479 -467387.28 -410150.95 28094.328 17.751378
67000 298.47011 619.73034 42110.142 1.3623613 -471122.3 3661.0444 -467461.25 -410199.16 28094.25 17.703441
68000 295.20264 -1148.6981 42194.173 1.3596481 -470970.59 3620.9655 -467349.63 -410026.19 28073.096 17.656933
69000 300.31227 1090.7991 41791.177 1.3727593 -471091.04 3683.6404 -467407.4 -410139.7 28101.922 17.675886
70000 297.3406 412.50652 42108.819 1.3624041 -471207.82 3647.1897 -467560.63 -410296.02 28107.891 17.599394
71000 301.98639 745.59253 42137.189 1.3614868 -471140.8 3704.1751 -467436.63 -410201.66 28094.82 17.669835
72000 303.24997 1447.9786 42045.944 1.3644414 -471039.82 3719.6742 -467320.14 -410122.51 28096.199 17.659135
73000 302.52843 -1799.0258 41844.296 1.3710167 -471085.7 3710.8238 -467374.87 -410099.73 28046.641 17.665622
74000 300.53611 -2153.6233 42155.327 1.360901 -471140.38 3686.386 -467453.99 -410182.51 28029.324 17.707754
75000 301.27798 1347.0661 42283.912 1.3567625 -471103.7 3695.4858 -467408.21 -410193.45 28117.887 17.68911
76000 296.86903 -874.3335 42753.564 1.3418583 -470981.81 3641.4054 -467340.41 -410018.55 28052.453 17.730697
77000 301.35153 1884.1751 41789.993 1.3727982 -471096.5 3696.3879 -467400.11 -410184.46 28131.838 17.710445
78000 300.56247 -3307.8434 42177.314 1.3601916 -471101.7 3686.7093 -467414.99 -410123.01 28037.73 17.649363
79000 298.80735 -1365.1332 42199.16 1.3594874 -471107.95 3665.1809 -467442.77 -410152.44 28094.287 17.667426
80000 306.36372 776.91197 42431.739 1.3520357 -471168.79 3757.8676 -467410.92 -410201.58 28074.959 17.671355
81000 297.29645 -2281.5444 41995.343 1.3660854 -471121.31 3646.6482 -467474.66 -410149.35 28042.004 17.649732
82000 302.47753 -22.04693 41733.026 1.3746721 -471152.77 3710.1995 -467442.57 -410199.74 28063.801 17.592589
83000 296.97332 -45.263365 41697.605 1.3758398 -471132.48 3642.6846 -467489.8 -410172.73 28066.297 17.541875
84000 294.38692 -1056.1251 41558.145 1.3804569 -471246.67 3610.9597 -467635.71 -410302.08 28098.17 17.564039
85000 297.79529 -727.06308 41735.846 1.3745792 -471184.91 3652.767 -467532.14 -410206.39 28053.574 17.62441
86000 295.60498 -794.76907 41887.909 1.3695892 -471111.74 3625.9005 -467485.84 -410124.39 28042.137 17.531697
87000 303.98213 3.8633047 41445.047 1.3842239 -471151.86 3728.6549 -467423.2 -410152.11 28062.957 17.435727
88000 302.16521 -121.62953 41570.348 1.3800516 -471237.74 3706.3686 -467531.37 -410274.03 28090.09 17.536723
89000 302.59067 13.478311 42005.953 1.3657404 -471098.87 3711.5872 -467387.28 -410140.21 28090.301 17.56353
90000 310.26828 -792.37808 41836.217 1.3712814 -471222.62 3805.7611 -467416.86 -410210.41 28060.941 17.45294
91000 295.50449 27.426203 41677.477 1.3765043 -471133.82 3624.668 -467509.15 -410170.51 28074.07 17.571884
92000 298.42383 -423.10601 41358.125 1.3871331 -471146.51 3660.4767 -467486.04 -410181.81 28075.314 17.6165
93000 305.28741 4115.0865 41460.181 1.3837187 -471136.21 3744.6656 -467391.54 -410207.46 28154.277 17.526615
94000 297.78319 -281.5085 41963.919 1.3671084 -471126.27 3652.6185 -467473.65 -410175.21 28096.871 17.47698
95000 299.24703 -11.632246 41519.387 1.3817455 -471138.92 3670.5741 -467468.34 -410159.26 28089.633 17.533072
96000 295.99901 2135.7267 41740.503 1.3744258 -471210.58 3630.7337 -467579.85 -410248.4 28101.4 17.493084
97000 307.77989 -88.768289 41770.277 1.3734462 -471253.67 3775.2384 -467478.43 -410296.72 28090.125 17.524642
98000 299.02606 -625.03701 41912.063 1.3687999 -471120.19 3667.8637 -467452.33 -410144.96 28078.803 17.507338
99000 291.61359 -1108.8952 41775.359 1.3732791 -471229.29 3576.9421 -467652.35 -410260.11 28074.641 17.500582
100000 299.56975 -1285.3091 42061.694 1.3639305 -471104.41 3674.5325 -467429.88 -410128.58 28073.984 17.495388
101000 300.33989 -1540.3942 41378.911 1.3864363 -471275.63 3683.9791 -467591.65 -410276.45 28054.824 17.490807
102000 307.30708 -490.79301 41506.557 1.3821726 -471109.19 3769.4389 -467339.75 -410159.02 28091.395 17.374422
103000 298.8111 -1305.5587 41689.345 1.3761125 -471187.62 3665.2269 -467522.39 -410233.55 28062.801 17.533461
104000 303.5126 1533.3825 41645.218 1.3775706 -471121.03 3722.8957 -467398.13 -410165.82 28089.789 17.525192
105000 292.63339 -630.82658 41495.337 1.3825463 -471084.86 3589.451 -467495.41 -410118.07 28062.48 17.485054
106000 309.48151 274.25033 41709.419 1.3754501 -471073.66 3796.1106 -467277.55 -410088.1 28072.035 17.517074
107000 303.04977 436.33777 41176.732 1.3932438 -471227.86 3717.2186 -467510.64 -410260.96 28078.645 17.556076
108000 298.58417 576.68272 41601.973 1.3790025 -471110.82 3662.4434 -467448.38 -410167.93 28122.996 17.536455
109000 296.17739 520.68333 41935.049 1.3680496 -471096.25 3632.9217 -467463.33 -410136.7 28102.76 17.572022
110000 297.48674 -198.83458 41641.255 1.3777017 -471178.21 3648.9822 -467529.22 -410205.78 28080.277 17.633837
111000 301.44057 585.51491 41692.431 1.3760106 -471149.83 3697.4801 -467452.35 -410167.38 28081.504 17.537092
112000 299.05283 2076.9741 41832.165 1.3714142 -471112.57 3668.192 -467444.38 -410129.42 28088.234 17.486843
113000 298.00052 -1473.0157 41767.574 1.373535 -471165.77 3655.2843 -467510.49 -410202.54 28040.818 17.514091
114000 298.45789 855.64108 41892.944 1.3694246 -471189.44 3660.8945 -467528.55 -410210.18 28081.053 17.550651
115000 293.77234 -331.61181 41540.623 1.3810392 -471220.6 3603.4213 -467617.18 -410274.36 28102.832 17.387992
116000 301.96657 -925.8751 41289.516 1.3894381 -471234.6 3703.9321 -467530.67 -410265.16 28091.945 17.3666
117000 300.58126 -1485.3197 41499.778 1.3823984 -471164.41 3686.9397 -467477.47 -410182.22 28071.506 15.599783
118000 300.51636 326.13248 40895.069 1.4028397 -471264.03 3686.1437 -467577.88 -410240.44 28064.221 17.338092
119000 291.36809 3131.7431 40826.226 1.4052052 -471201.88 3573.9308 -467627.95 -410215.09 28091.777 17.280142
120000 297.95465 -543.85489 40823.953 1.4052835 -471161.21 3654.7217 -467506.49 -410200.06 28093.502 17.196951
121000 305.4207 734.74889 40548.233 1.4148391 -471300.04 3746.3005 -467553.74 -410313.24 28086.805 17.24694
122000 296.60168 -1270.1678 40808.859 1.4058033 -471252.86 3638.1261 -467614.73 -410297.32 28075.727 17.215836
123000 303.51144 -1338.1391 40609.338 1.4127102 -471259.59 3722.8815 -467536.71 -410281.01 28086.701 17.123313
124000 300.14852 926.49106 40361.338 1.4213906 -471361.18 3681.6317 -467679.54 -410389.64 28097.826 17.06826
125000 294.39591 223.17413 40573.385 1.413962 -471352.99 3611.07 -467741.92 -410362.52 28077.521 17.110862
126000 301.23414 828.54465 40075.726 1.4315206 -471353.75 3694.948 -467658.8 -410377.66 28104.85 16.980123
127000 299.0872 -1120.8268 40617.772 1.4124169 -471325.63 3668.6136 -467657.02 -410383.66 28136.254 17.053681
128000 297.92027 612.94886 40850.684 1.4043639 -471431.53 3654.2999 -467777.23 -410435.71 28118.705 17.144138
129000 298.82876 1427.2677 40640.247 1.4116358 -471299.16 3665.4435 -467633.71 -410338.32 28090.699 17.145243
130000 301.29411 -1033.2436 40645.733 1.4114453 -471253.6 3695.6836 -467557.92 -410251.03 28074.277 17.202454
131000 305.82985 2246.0037 41204.015 1.3923213 -471238.8 3751.3191 -467487.48 -410285.76 28101.574 17.168425
132000 300.32934 1008.7568 40711.738 1.4091569 -471292.17 3683.8497 -467608.32 -410295.03 28053.594 17.208651
133000 298.94771 -158.57423 40622.64 1.4122476 -471385.37 3666.9026 -467718.47 -410393.89 28061.795 17.050125
134000 298.95576 -596.77153 40214.523 1.4265798 -471385.32 3667.0013 -467718.32 -410410.88 28092.719 17.057794
135000 300.83905 2523.4174 40498.999 1.4165591 -471313.81 3690.1018 -467623.71 -410380.2 28139.172 17.083684
136000 301.41873 1489.2415 40446.789 1.4183877 -471293.72 3697.2122 -467596.51 -410330.1 28098.539 17.124744
137000 2965.8361 20002.051 53389.837 1.0745346 -460900.31 36379.044 -424521.26 -400984.52 28111.68 15.783199
138000 818.24479 1004.9206 59980.873 0.95645867 -462528.97 10036.618 -452492.35 -403077.45 28667.703 18.224163
139000 240.1415 -2706.9009 64574.612 0.88841767 -461769.35 2945.5836 -458823.77 -402546.69 28829.75 20.987816
140000 668.56762 -1216.4377 66322.09 0.86500932 -454941.15 8200.6728 -446740.48 -396298.28 28682.533 20.639798
141000 987.91984 1755.9093 90070.599 0.63693622 -446565.25 12117.858 -434447.39 -390909.11 30022.389 21.697048
142000 1750.5602 4679.6059 127424.91 0.45021988 -440849.05 21472.429 -419376.62 -386316.96 31191.895 24.054041
143000 3.7327748 -1036.4474 129160.65 0.44416954 -441949.91 45.78634 -441904.12 -388178.49 31376.617 27.460257
144000 9.1349234 -586.17104 124623.28 0.46034116 -441797.8 112.04927 -441685.75 -387978.02 31355.367 27.07613
145000 2.8329574 -436.22343 121644.27 0.47161469 -444088.53 34.74915 -444053.78 -390423.36 31373.707 26.847649
146000 2.2494036 -532.27241 119251.58 0.48107731 -441187.16 27.59126 -441159.57 -391035.71 30750.273 26.466108
147000 0.51104819 -371.08414 116962.55 0.49049227 -441539.09 6.2685342 -441532.82 -390422.81 30916.564 26.227594
148000 3.481533 -2389.7944 115442.58 0.49695031 -433229.62 42.7046 -433186.92 -388546.05 29709.396 26.112714
149000 122.77606 -248.4845 114359.35 0.50165751 -429211.07 1505.9753 -427705.09 -390249.82 28470.129 25.860121
150000 42.158427 -1107.8304 113055.74 0.50744196 -445160 517.11667 -444642.89 -391262.1 31402.166 25.804381
151000 8.1643022 -2206.3638 110928.32 0.51717387 -442470.55 100.1436 -442370.4 -391622.37 30833.18 25.621539
152000 26.151943 3236.3784 108696.54 0.52779258 -445029.65 320.7806 -444708.87 -394857.41 30640.977 25.438582
153000 66.100657 -3357.9195 106781.12 0.53726004 -440794.89 810.79286 -439984.09 -395656.1 30565.506 25.184664
154000 15.072948 1148.3231 105284.58 0.54489678 -438104.08 184.88528 -437919.19 -390173.11 30485.924 25.014175
155000 11.095499 -3571.3317 103931.42 0.55199115 -439383.35 136.09776 -439247.26 -390602.19 30023.688 24.629921
156000 3.3919133 -946.59613 106780.51 0.53726309 -440758.18 41.605322 -440716.57 -387858.09 31329.404 25.225615
157000 1.3857696 -921.56638 103879.52 0.55226693 -441260.84 16.997896 -441243.84 -388179.35 31288.104 25.057942
158000 66.748801 1125.98 102413.2 0.56017415 -437190.59 818.74302 -436371.85 -388034.14 30393.482 24.815026
159000 26.148981 531.13009 101195.08 0.56691713 -438332.81 320.74428 -438012.07 -387799.59 31400.594 24.632561
160000 26.206999 -3847.3836 101382.93 0.5658667 -441165.24 321.45593 -440843.78 -390906.23 31478.668 24.381631
161000 12.843588 -436.73122 99472.716 0.57673329 -435324.45 157.53988 -435166.91 -387231.92 30900.041 24.474362
162000 27.004098 -916.05304 97506.819 0.58836118 -435923 331.23317 -435591.77 -387266.15 31378.15 24.278827
163000 650.57942 5145.4141 95899.721 0.598221 -437202.75 7980.0288 -429222.72 -386268.87 31569.934 24.023468
164000 12.338475 -330.44961 96982.975 0.59153915 -435006.58 151.34414 -434855.24 -385913.42 31640.955 24.20436
165000 35.554837 -3834.5104 98537.74 0.58220563 -431862.23 436.11682 -431426.11 -381633.14 32008.574 24.277187
166000 27.038108 -3345.2623 98190.604 0.58426391 -428406.52 331.65034 -428074.87 -385760.72 30403.16 24.669937
167000 18.893361 1638.3234 97309.356 0.58955509 -423094.63 231.7466 -422862.88 -383079.19 30078.381 24.730547
168000 141.94684 5726.1687 97154.681 0.5904937 -433710.51 1741.1247 -431969.39 -388113.87 31729.871 24.364519
169000 12.688717 -434.9547 96528.741 0.59432275 -430089.35 155.64022 -429933.71 -383115.61 31079.582 24.552368
170000 13.219757 -1843.929 94204.671 0.60898495 -431696.36 162.15398 -431534.21 -382358.81 31448.344 24.33193
171000 160.36371 -2169.8843 93411.465 0.61415616 -434151.5 1967.0266 -432184.47 -389631.66 30562.158 24.305804
172000 101.84361 -8401.2569 91085.621 0.62983845 -420485.59 1249.2171 -419236.38 -389426.51 28774.201 23.899243
173000 95.32972 -3778.2154 93706.587 0.61222192 -420757.73 1169.3175 -419588.41 -379093.18 31929.996 23.878059
174000 72.925946 6976.814 92492.593 0.62025752 -430511.85 894.51208 -429617.33 -387465.78 31259.846 24.043745
175000 18694.643 137533.64 91403.816 0.62764586 -395993.31 229309.11 -166684.2 -372973.95 25373.164 23.619631
176000 727.06057 -11538.774 89046.861 0.64425883 -372668.82 8918.1492 -363750.67 -389869.36 21058.951 23.817594
177000 67.643697 -5957.1442 88915.668 0.64520942 -381484.94 829.71984 -380655.22 -370879.31 24214.033 23.469621
178000 37.140829 -12568.578 92301.518 0.62154153 -393223.04 455.57064 -392767.47 -369506.02 26578.457 24.01963
179000 71.769457 1226.532 92257.935 0.62183515 -340836.17 880.32656 -339955.84 -367767.92 23083.23 24.408286
180000 167.53727 -13952.845 93390.407 0.61429464 -344109.19 2055.0178 -342054.17 -405927.18 25639.182 24.586737
cudaDeviceSynchronize() error( cudaErrorIllegalAddress): an illegal memory access was encountered /home/yuanwb/software/lammps/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp:161
Backtrace:
[0x5b3e9a89ef09]
[0x5b3e9a89374e]
[0x5b3e9a89377f]
[0x5b3e9a8a674b]
[0x5b3e9a8a68ee]
[0x5b3e9a876b1d]
[0x5b3e98d9eec5]
[0x5b3e98dbaaad]
[0x5b3e98d1cb01]
[0x5b3e990bb0ba]
[0x5b3e98b3ff1a]
[0x5b3e98a33a6d]
[0x5b3e98a33e6e]
[0x5b3e989bc630]
[0xd6c3de2a1ca]
__libc_start_main [0xd6c3de2a28b]
[0x5b3e98a0c425]
And the lmp -h output
hwloc/linux: Ignoring PCI device with non-16bit domain.
Pass --enable-32bits-pci-domain to configure to support such devices
(warning: it would break the library ABI, don't enable unless really needed).
Large-scale Atomic/Molecular Massively Parallel Simulator - 2 Au
g 2023 - Update 3
Git info (HEAD / stable_2Aug2023_update3-modified)
Usage example: ../../../software/lammps/output_mpich_kokkos/lmp
-var t 300 -echo screen -in in.alloy
List of command line options supported by this LAMMPS executable
:
-echo none/screen/log/both : echoing of input script (-e)
-help : print this help message (-h)
-in none/filename : read input from file or stdin (def
ault) (-i)
-kokkos on/off ... : turn KOKKOS mode on or off (-k)
-log none/filename : where to send log output (-l)
-mdi '<mdi flags>' : pass flags to the MolSSI Driver In
terface
-mpicolor color : which exe in a multi-exe mpirun cm
d (-m)
-cite : select citation reminder style (-c
)
-nocite : disable citation reminder (-nc)
-nonbuf : disable screen/logfile buffering (
-nb)
-package style ... : invoke package command (-pk)
-partition size1 size2 ... : assign partition sizes (-p)
-plog basename : basename for partition logs (-pl)
-pscreen basename : basename for partition screens (-p
s)
-restart2data rfile dfile ... : convert restart to data file (-r
2data)
-restart2dump rfile dgroup dstyle dfile ...
: convert restart to dump file (-r2d
ump)
-reorder topology-specs : processor reordering (-r)
-screen none/filename : where to send screen output (-sc)
-skiprun : skip loops in run and minimize (-s
r)
-suffix gpu/intel/opt/omp : style suffix to apply (-sf)
-var varname value : set index style variable (-v)
OS: Linux "Ubuntu 24.04 LTS" 6.8.0-40-generic x86_64
Compiler: GNU C++ 11.4.0 with OpenMP 4.5
C++ standard: C++17
MPI v4.0: MPICH Version: 4.0.3
MPICH Release date: Tue Nov 8 09:51:06 CST 2022
MPICH ABI: 14:3:2
Accelerator configuration:
GPU package API: CUDA
GPU package precision: mixed
KOKKOS package API: CUDA OpenMP Serial
KOKKOS package precision: double
Kokkos library version: 3.7.2
Compatible GPU present: yes
Active compile time flags:
-DLAMMPS_GZIP
-DLAMMPS_PNG
-DLAMMPS_JPEG
-DLAMMPS_SMALLBIG
sizeof(smallint): 32-bit
sizeof(imageint): 32-bit
sizeof(tagint): 32-bit
sizeof(bigint): 64-bit
Available compression formats:
Extension: .gz Command: gzip
Extension: .bz2 Command: bzip2
Extension: .zst Command: zstd
Extension: .xz Command: xz
Extension: .lzma Command: xz
Extension: .lz4 Command: lz4
Installed packages:
GPU KOKKOS KSPACE MANYBODY MOLECULE RIGID
List of individual style options included in this LAMMPS executa
ble
* Atom styles:
angle angle/kk atomic atomic/kk
body
bond bond/kk charge charge/kk
ellipsoid
full full/kk hybrid hybrid/kk
line
molecular molecular/kk sphere sphere/kk
template
tri
* Integrate styles:
respa verlet verlet/kk
* Minimize styles:
cg cg/kk fire/old fire
hftn
quickmin sd
* Pair styles:
adp adp/kk airebo airebo/morse
atm
bamboo bamboo/kk bop born
born/coul/long
born/coul/long/gpu born/coul/msm born/gpu
buck
buck/coul/cut buck/coul/cut/gpu buck/coul/cut/kk
buck/coul/long buck/coul/long/gpu buck/coul/long/k
k
buck/coul/msm buck/gpu buck/kk buck/long/coul/l
ong
comb comb3 coul/cut coul/cut/gpu
coul/cut/kk
coul/debye coul/debye/gpu coul/debye/kk coul/dsf
coul/dsf/gpu
coul/dsf/kk coul/long coul/long/gpu coul/long/kk
coul/msm
coul/streitz coul/wolf coul/wolf/kk reax
mesont/tpm
eam eam/alloy eam/alloy/gpu eam/alloy/kk
eam/cd
eam/cd/old eam/fs eam/fs/gpu eam/fs/kk
eam/gpu
eam/he eam/kk edip edip/multi
eim
extep gw gw/zbl hbond/dreiding/l
j
hbond/dreiding/morse hybrid hybrid/kk
hybrid/overlay
hybrid/overlay/kk hybrid/scaled lcbop
lj/charmm/coul/charmm lj/charmm/coul/charmm/gpu
lj/charmm/coul/charmm/implicit lj/charmm/coul/charmm/implicit/k
k
lj/charmm/coul/charmm/kk lj/charmm/coul/long
lj/charmm/coul/long/gpu lj/charmm/coul/long/kk
lj/charmm/coul/msm lj/charmmfsw/coul/charmmfsh
lj/charmmfsw/coul/long lj/cut lj/cut/coul/cut
lj/cut/coul/cut/gpu lj/cut/coul/cut/kk
lj/cut/coul/long
lj/cut/coul/long/gpu lj/cut/coul/long/kk
lj/cut/coul/msm
lj/cut/coul/msm/gpu lj/cut/gpu lj/cut/kk
lj/cut/tip4p/cut
lj/cut/tip4p/long lj/cut/tip4p/long/gpu
lj/expand
lj/expand/gpu lj/expand/kk lj/long/coul/long
lj/long/tip4p/long local/density meam/spline
meam/sw/spline
morse morse/gpu morse/kk nb3b/harmonic
polymorphic
rebo soft soft/gpu sw
sw/angle/table
sw/gpu sw/kk sw/mod table
table/gpu
table/kk tersoff tersoff/gpu tersoff/kk
tersoff/mod
tersoff/mod/c tersoff/mod/gpu tersoff/mod/kk tersoff/table
tersoff/zbl
tersoff/zbl/gpu tersoff/zbl/kk threebody/table tip4p/cut
tip4p/long
vashishta vashishta/gpu vashishta/kk vashishta/table
yukawa
yukawa/gpu yukawa/kk zbl zbl/gpu
zbl/kk
zero
* Bond styles:
fene fene/expand fene/kk gromos
harmonic
harmonic/kk hybrid morse quartic
table
zero
* Angle styles:
charmm charmm/kk cosine cosine/kk
cosine/squared
harmonic harmonic/kk hybrid table
zero
* Dihedral styles:
charmm charmm/kk charmmfsw harmonic
harmonic/kk
hybrid multi/harmonic opls opls/kk
table
zero
* Improper styles:
cvff harmonic harmonic/kk hybrid
umbrella
zero
* KSpace styles:
ewald ewald/dipole ewald/dipole/spin
ewald/disp
ewald/disp/dipole msm msm/cg
pppm
pppm/cg pppm/dipole pppm/dipole/spin
pppm/disp
pppm/disp/tip4p pppm/gpu pppm/kk pppm/stagger
pppm/tip4p
* Fix styles
adapt addforce ave/atom ave/chunk
ave/correlate
ave/grid ave/histo ave/histo/weight
ave/time
aveforce balance box/relax cmap
deform
deform/kk deposit ave/spatial ave/spatial/sphe
re
lb/pc lb/rigid/pc/sphere client/md
dt/reset
dt/reset/kk efield ehex enforce2d
enforce2d/kk
evaporate external gravity gravity/kk
halt
heat indent langevin langevin/kk
lineforce
momentum momentum/kk move nph
nph/kk
nph/sphere npt npt/gpu npt/kk
npt/sphere
nve nve/gpu nve/kk nve/limit
nve/noforce
nve/sphere nve/sphere/kk nvt nvt/gpu
nvt/kk
nvt/sllod nvt/sllod/kk nvt/sphere pair
planeforce
press/berendsen print property/atom property/atom/kk
qeq/comb rattle recenter restrain
rigid
rigid/nph rigid/nph/small rigid/npt rigid/npt/small
rigid/nve
rigid/nve/small rigid/nvt rigid/nvt/small rigid/small
setforce
setforce/kk shake shake/kk spring
spring/chunk
spring/self store/force store/state temp/berendsen
temp/rescale
thermal/conductivity tune/kspace vector
viscous
viscous/kk wall/harmonic wall/lj1043 wall/lj126
wall/lj93
wall/lj93/kk wall/morse wall/reflect wall/reflect/kk
wall/region
wall/table
* Compute styles:
aggregate/atom angle angle/local angmom/chunk
bond
bond/local centro/atom centroid/stress/atom
chunk/atom
chunk/spread/atom cluster/atom cna/atom
com
com/chunk coord/atom coord/atom/kk count/type
mesont
dihedral dihedral/local dipole dipole/chunk
displace/atom
erotate/rigid erotate/sphere erotate/sphere/atom
erotate/sphere/kk fragment/atom global/atom
group/group
gyration gyration/chunk heat/flux improper
improper/local
inertia/chunk ke ke/atom ke/rigid
msd
msd/chunk omega/chunk orientorder/atom
orientorder/atom/kk pair pair/local
pe
pe/atom pressure property/atom property/chunk
property/grid
property/local rdf reduce reduce/chunk
reduce/region
rigid/local slice stress/atom temp
temp/chunk
temp/com temp/deform temp/deform/kk temp/kk
temp/partial
temp/profile temp/ramp temp/region temp/sphere
torque/chunk
vacf vcm/chunk
* Region styles:
block block/kk cone cylinder
ellipsoid
intersect plane prism sphere
union
* Dump styles:
atom cfg custom grid
grid/vtk
image local movie xyz
* Command styles
angle_write balance change_box create_atoms
create_bonds
create_box delete_atoms delete_bonds box
kim_init
kim_interactions kim_param kim_property
kim_query
reset_ids reset_atom_ids reset_mol_ids message
server
dihedral_write displace_atoms info minimize
read_data
read_dump read_restart replicate rerun
run
set velocity write_coeff write_data
write_dump
write_restart
Reactions are currently unavailable
Hello, when running the benchmark simulation, I met a cudaDeviceSynchronize() error at the npt step. I checked the output log and found that the volume and temperature were weird since 137000 step. I haven't change anythink in the
/benchmarkdirectory. Could anyone help me?Here is the output log:
And the
lmp -houtput