参照先
ISSP Supercomputer Center | LAMMPS
ISSP Supercomputer Center
mdcl.issp.u-tokyo.ac.jp
ひとこと要約
物性研スパコン システムB（ohtaka）にて，LAMMPSを実行する手順をStep by Stepでトレースした．
LAMMPSテスト計算（実行手順ログ）
はじめに，物性研スパコン（ohtaka）にSSH接続する．（関連：過去ログ）
ssh -l k008403 ohtaka.issp.u-tokyo.ac.jp現在のディレクトリを確認する．
[k008403@ohtaka1 ~]$ pwd
/home/k0084/k008403作業用ディレクトリを作成する．
[k008403@ohtaka1 ~]$ mkdir lammps_test_241031
[k008403@ohtaka1 ~]$ cd lammps_test_241031/LAMMPSを実行するためのスクリプトのサンプルをコピーする．
ここで，以下に注意する．
以下、
$MA_ROOTは次のディレクトリに置き換えてください。System B: /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5
[k008403@ohtaka1 lammps_test_241031]$ cp /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/lammps/sample_jobscript/lammps.sh .確認のため，
[k008403@ohtaka1 lammps_test_241031]$ ls -CF
lammps.sh
[k008403@ohtaka1 lammps_test_241031]$ cat lammps.sh
#!/bin/sh
#SBATCH -p i8cpu
#SBATCH -N 1
#SBATCH -n 4
#SBATCH -c 32
#SBATCH -t 00:10:00
set -e
source /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5/lammps/lammpsvars.sh
module list
srun lammps -in in.param
[k008403@ohtaka1 lammps_test_241031]$ 計算実行したい入力ファイルを作成する．
[k008403@ohtaka1 lammps_test_241031]$ touch in.param
[k008403@ohtaka1 lammps_test_241031]$ vim in.paramここでは，以下を書き込んだ．
units real
atom_style atomic
boundary p p p
read_data nvt_structure.data
pair_style lj/cut 10.0
pair_coeff * * 0.2381 3.405
mass 1 39.948 # Arのmass
velocity all create 90.0 12345 dist gaussian
fix 1 all npt temp 50.0 50.0 100 iso 1.0 1.0 1000.0 drag 2.0
neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes one 10000
timestep 2.0
thermo 1000
thermo_style custom step temp press vol etotal density
dump 1 all atom 1000 dump.lammpstrj
# 平均二乗変位の計算
compute msd all msd
# MSDの結果をファイルに出力（修正版）
fix 2 all ave/time 100 1 100 c_msd[1] c_msd[2] c_msd[3] c_msd[4] file msd.txt
# RDFの計算
compute rdf all rdf 100 cutoff 10.0
# RDFの結果をファイルに出力
fix 3 all ave/time 100 1 100 c_rdf[*] file rdf.txt mode vector
run 500000
# 最後の座標をlj.xyzファイルに出力
write_dump all xyz lj_npt.xyzこの計算条件ファイルにて，「nvt_structure.data」が必要なため，作成．
[k008403@ohtaka1 lammps_test_241031]$ touch nvt_structure.data
[k008403@ohtaka1 lammps_test_241031]$ vim nvt_structure.data以下のようなアルゴン1000原子の座標ファイルを書き込んだ．
LAMMPS input file generated by the PHASE I/O utility
# created on : 08/08/24 01:50:41
1000 atoms
1 atom types
0.0 40.0 xlo xhi
0.0 40.0 ylo yhi
0.0 40.0 zlo zhi
Atoms
1 1 6.40199 0.842699 32.9623
2 1 2.34742 34.7032 35.1729
3 1 10.7366 0.0889766 2.03136
4 1 14.6903 36.1932 35.9774
5 1 9.27918 2.89455 29.3095
6 1 17.96 0.805663 34.8445
7 1 24.1784 2.27408 5.21755
8 1 27.8075 1.7551 4.12555
9 1 32.4585 28.3428 32.6216
10 1 36.2742 29.4324 34.8728
11 1 0.373924 1.42414 30.6736
12 1 3.24003 2.43031 34.4017
13 1 16.6552 3.96277 33.6271
14 1 8.69237 3.33973 0.655273
15 1 13.1683 6.46901 34.2629
16 1 19.5627 35.2806 32.0135
17 1 15.7024 36.5612 31.321
18 1 31.3465 2.26873 3.46872
19 1 29.4885 0.0665439 1.28883
20 1 35.0683 4.37312 3.57643
21 1 36.5879 7.87264 1.14592
22 1 3.21313 6.26142 35.1571
23 1 5.46441 9.09558 36.0105
24 1 13.3401 8.32837 1.03542
25 1 20.8264 2.07926 3.77272
26 1 25.9343 4.50446 3.1047
27 1 20.939 7.49956 0.988318
28 1 25.9369 7.48833 1.09302
29 1 29.2784 5.83576 4.2998
30 1 26.1299 9.40959 32.5589
31 1 27.9489 12.8049 33.9121
32 1 31.0346 15.7741 0.524818
33 1 9.98613 7.14077 27.1278
34 1 10.8597 10.6434 35.9807
35 1 18.7144 4.94538 2.9842
36 1 26.492 14.5959 8.20578
37 1 21.8184 11.9968 36.3858
38 1 19.8175 5.82398 33.8209
39 1 31.2544 10.2054 34.1731
40 1 29.2103 18.8204 33.9816
41 1 5.20385 18.675 33.1699
42 1 2.14176 10.0812 34.8342
43 1 13.4002 7.51778 8.38401
44 1 11.4435 14.6098 0.566214
45 1 9.2007 12.9878 31.0299
46 1 18.4546 13.9321 1.11601
47 1 18.7394 14.7605 34.067
48 1 29.1687 12.5151 0.73303
49 1 24.4696 18.6835 0.754083
50 1 30.5724 18.6389 30.3667
51 1 28.1942 23.7452 29.6441
52 1 3.15731 21.3239 34.104
53 1 34.7327 21.0972 3.15862
54 1 10.8944 20.3465 1.29902
55 1 13.0066 21.2766 3.85991
56 1 20.1328 12.4913 4.97974
57 1 22.5051 19.8974 8.37446
58 1 22.559 15.0571 2.24951
59 1 23.5952 14.2597 5.584
60 1 33.7643 17.3124 29.4576
61 1 32.1554 18.9772 36.0472
62 1 31.9102 24.3511 3.3082
63 1 33.7482 22.3129 36.3772
64 1 1.10002 17.861 30.0301
65 1 7.57497 21.0151 36.2653
66 1 13.787 19.4693 32.5884
67 1 14.5977 17.0877 36.398
68 1 25.5382 20.3883 34.1216
69 1 25.9069 16.9154 34.0573
70 1 31.5878 27.8816 0.122867
71 1 32.6591 24.6395 33.3523
72 1 3.2438 27.7825 1.44581
73 1 5.36656 21.2349 30.1262
74 1 9.22345 26.9318 2.13199
75 1 9.25347 23.0944 3.01239
76 1 16.9291 19.2097 33.9566
77 1 18.209 28.1911 3.73624
78 1 24.7749 24.5301 3.64994
79 1 28.0804 31.2143 5.77531
80 1 26.2765 22.5424 0.649991
81 1 35.7202 25.5112 3.99388
82 1 4.70032 34.2067 2.42016
83 1 3.19614 24.5963 35.3078
84 1 9.67738 30.1084 3.46978
85 1 10.7686 26.9445 32.4677
86 1 12.7861 24.3782 33.8097
87 1 17.4902 29.9646 34.6473
88 1 24.6336 31.772 4.17299
89 1 28.5877 25.2626 1.78749
90 1 28.8125 27.0414 33.1879
91 1 32.5785 34.3839 1.96529
92 1 6.30082 0.336571 0.128609
93 1 5.88746 25.2743 1.35798
94 1 9.87574 33.0784 0.328134
95 1 12.6808 30.5763 1.45056
96 1 7.49869 26.3691 34.9967
97 1 24.16 32.3455 34.028
98 1 24.5275 2.82629 28.2943
99 1 29.1885 33.4192 31.1235
100 1 28.468 25.7518 5.73431
101 1 1.3709 35.9672 2.05948
102 1 5.40985 36.3809 5.54833
103 1 11.5107 35.0292 10.2912
104 1 7.90047 33.4903 11.8022
105 1 10.2088 4.47376 3.61345
106 1 17.7569 32.5019 5.90501
107 1 19.292 36.1848 1.43389
108 1 25.1976 27.4753 10.6868
109 1 31.7181 2.11887 35.4205
110 1 33.4802 35.6207 32.8423
111 1 3.42182 2.85578 4.76824
112 1 4.42825 13.42 6.27464
113 1 5.09294 3.8192 0.727752
114 1 7.39976 2.55531 4.02144
115 1 11.5837 4.70403 9.74581
116 1 13.5093 1.88146 4.24645
117 1 21.6879 1.70507 7.26226
118 1 29.731 0.694339 32.7939
119 1 26.3995 4.07178 6.73971
120 1 35.9172 3.00887 34.5997
121 1 34.9724 9.68811 34.7597
122 1 3.02376 6.39222 4.55581
123 1 7.87756 5.86619 9.3956
124 1 14.761 4.94725 3.09777
125 1 10.0097 2.23626 6.16749
126 1 22.5564 9.64661 6.4245
127 1 22.7997 6.1343 7.45621
128 1 25.3059 7.52099 4.80002
129 1 33.6106 13.2724 9.05953
130 1 33.6428 15.7556 6.16365
131 1 4.70657 9.98101 8.09965
132 1 5.42938 12.657 1.65434
133 1 8.41083 10.3558 33.3493
134 1 5.23839 15.8354 35.1364
135 1 7.43453 16.3366 4.11804
136 1 14.1508 14.0517 6.22559
137 1 25.6676 7.98043 9.55667
138 1 25.9055 11.2362 6.28764
139 1 34.0978 11.9818 5.56741
140 1 27.3537 15.5912 0.524763
141 1 36.2778 14.4243 3.61432
142 1 0.276159 13.2414 33.8683
143 1 0.322479 17.972 3.80337
144 1 11.0587 14.1299 4.44622
145 1 14.8211 16.363 3.42715
146 1 16.5186 10.5832 6.02921
147 1 20.9506 12.4108 8.68845
148 1 25.5533 11.1949 0.0593054
149 1 28.2023 9.22968 3.38289
150 1 26.2247 16.9459 3.91819
151 1 4.90934 19.0331 4.56963
152 1 35.2033 16.3438 36.0559
153 1 8.25026 17.0383 0.601492
154 1 5.73294 8.95302 3.88901
155 1 10.9326 16.5793 34.0246
156 1 10.7517 17.2909 3.22926
157 1 16.7277 16.5234 7.6289
158 1 20.452 20.1796 5.57104
159 1 22.0508 23.1776 1.68386
160 1 33.4657 23.0942 6.42031
161 1 5.67328 22.5748 4.52626
162 1 2.34844 21.2653 3.72932
163 1 32.955 17.8115 32.7307
164 1 3.25411 18.3256 0.721707
165 1 12.6826 18.1759 6.27038
166 1 18.5785 16.2582 4.43232
167 1 16.0013 24.5907 1.06113
168 1 20.3323 22.474 9.83096
169 1 30.5669 29.0764 6.75957
170 1 30.0845 21.9982 0.336009
171 1 28.788 19.1514 5.32495
172 1 5.02673 25.2561 7.4972
173 1 1.15498 29.8921 4.13083
174 1 11.7401 24.3187 5.12395
175 1 13.9808 22.2807 7.23217
176 1 12.2606 23.7518 1.35042
177 1 15.1195 25.8461 5.83176
178 1 23.3978 26.4458 0.653312
179 1 23.9348 34.7582 6.02726
180 1 33.815 28.475 9.2848
181 1 0.751782 23.5367 6.95625
182 1 34.2967 29.7603 2.61448
183 1 9.44929 27.0109 5.6486
184 1 4.35864 21.8402 0.999675
185 1 16.1097 29.0378 7.05665
186 1 12.1483 26.9208 36.3031
187 1 26.2559 28.0274 3.57311
188 1 23.6561 0.901632 1.38696
189 1 28.9613 27.4764 9.7704
190 1 29.9451 28.471 3.58566
191 1 35.7727 34.7415 7.59974
192 1 3.14949 31.6344 33.4095
193 1 12.9417 33.7093 2.65559
194 1 15.9855 35.4177 3.97699
195 1 15.4033 28.3019 0.750306
196 1 15.197 32.5748 36.0735
197 1 18.4612 32.5162 1.84823
198 1 25.9956 35.6176 32.1847
199 1 30.8842 31.1222 0.81836
200 1 27.7481 28.5312 0.142454
201 1 1.4677 0.929006 8.21496
202 1 2.94494 33.4471 13.4556
203 1 8.80682 34.1831 8.42359
204 1 19.4568 35.5425 10.1846
205 1 12.9761 3.48041 0.0263009
206 1 19.1228 2.61269 9.76122
207 1 26.7799 34.2048 10.6881
208 1 22.86 28.1657 5.06107
209 1 30.5433 34.8352 9.38988
210 1 2.28453 33.5639 5.79532
211 1 34.6542 1.32896 12.9564
212 1 8.68677 7.92868 2.34243
213 1 5.8079 30.4933 11.7869
214 1 14.7366 35.5995 7.61009
215 1 18.1059 0.207389 6.97576
216 1 17.7863 31.6905 9.71783
217 1 25.2335 1.38062 11.7107
218 1 26.1974 34.0496 2.16152
219 1 34.6364 1.62125 1.48052
220 1 1.55958 0.348015 12.2731
221 1 6.98377 5.79976 5.62628
222 1 5.4166 13.064 10.7204
223 1 5.66408 4.58831 13.6001
224 1 10.3696 6.27595 6.68076
225 1 22.561 5.56061 3.59703
226 1 16.4915 6.11802 6.90524
227 1 26.6369 0.387218 7.58731
228 1 32.238 8.45609 5.05821
229 1 28.4962 8.83264 6.91354
230 1 0.51915 4.22798 6.85257
231 1 1.97159 14.0017 0.537171
232 1 2.28848 10.7795 2.46295
233 1 6.35144 3.02195 7.94706
234 1 19.9357 8.44547 4.45595
235 1 13.5599 6.88603 12.4604
236 1 24.0695 11.8514 9.55444
237 1 20.4689 5.79808 10.2723
238 1 32.6464 12.7188 2.50903
239 1 35.8219 7.67684 5.65862
240 1 35.8311 11.6878 0.951975
241 1 30.479 18.0056 16.1349
242 1 2.26316 22.4757 14.2328
243 1 9.07244 11.3924 10.1154
244 1 13.8851 3.55235 7.37451
245 1 9.21752 10.2915 6.74873
246 1 19.0735 8.76914 7.64721
247 1 20.5185 16.8634 7.78336
248 1 28.2944 11.0025 9.51472
249 1 30.5253 15.789 3.87744
250 1 33.2433 17.507 2.44625
251 1 4.67498 22.6263 10.4662
252 1 11.0457 14.0906 8.18937
253 1 5.67703 16.5592 8.55741
254 1 8.13611 13.627 35.4589
255 1 16.6484 23.1579 10.1886
256 1 9.37365 17.0701 7.16173
257 1 21.6972 23.8348 5.54687
258 1 28.3328 19.1323 1.55548
259 1 31.9538 18.9643 6.60985
260 1 35.5246 20.2763 6.38235
261 1 2.58272 20.1468 7.50158
262 1 2.80682 25.7356 15.5696
263 1 6.27378 20.863 7.59037
264 1 3.61161 16.0196 3.39322
265 1 8.86366 20.1692 5.17321
266 1 19.7818 29.1976 7.94268
267 1 18.9436 25.0748 3.14013
268 1 22.6268 17.5951 4.75181
269 1 25.2198 17.6229 7.34296
270 1 1.25802 17.6594 13.4788
271 1 31.3756 32.1461 4.40016
272 1 3.22197 26.2524 4.88264
273 1 3.55319 28.7292 7.76503
274 1 0.83583 23.3789 1.39579
275 1 16.6114 19.8165 5.47053
276 1 21.3717 32.7365 8.12792
277 1 22.0708 26.277 8.28286
278 1 23.9634 20.9062 4.21905
279 1 31.1679 20.7339 3.56388
280 1 0.995856 22.1553 10.8198
281 1 6.78241 20.2715 14.3498
282 1 34.0081 28.3193 5.8097
283 1 8.06123 23.9495 6.96479
284 1 6.18453 27.8637 5.31327
285 1 11.8442 31.6144 5.75413
286 1 15.4133 30.5651 3.65765
287 1 28.1636 29.3207 15.6695
288 1 21.0045 31.2449 4.7137
289 1 34.7462 24.7937 10.0927
290 1 0.500846 27.2629 7.59327
291 1 33.0186 31.807 7.9827
292 1 6.66742 29.7553 1.69413
293 1 34.7615 32.8272 4.73593
294 1 13.122 27.3463 3.25921
295 1 11.577 35.5216 5.6269
296 1 22.5948 30.3984 11.2309
297 1 20.5514 34.9766 5.42627
298 1 24.3857 33.5001 16.8339
299 1 32.5441 35.1709 6.03933
300 1 0.583334 30.9564 7.42848
301 1 0.327263 31.0371 15.2676
302 1 4.20274 6.38444 10.4064
303 1 4.09924 1.1126 15.5085
304 1 8.72567 0.898894 10.2808
305 1 16.9528 35.2897 14.6156
306 1 25.4688 31.5156 9.09086
307 1 30.0953 2.01351 7.08255
308 1 27.7708 35.1684 14.2429
309 1 33.9449 2.15017 9.27754
310 1 1.13175 4.16684 1.1425
311 1 1.41565 6.99939 12.2946
312 1 1.21962 7.9369 8.54519
313 1 3.5735 3.01086 10.5494
314 1 15.623 5.25338 10.2283
315 1 18.6255 3.78024 13.2735
316 1 15.3672 34.1772 11.0884
317 1 28.7049 34.7729 5.59649
318 1 30.5795 29.1331 13.0435
319 1 35.1108 1.42292 5.35133
320 1 1.93873 3.84233 14.1131
321 1 0.889207 12.6564 9.5799
322 1 2.29447 12.9534 22.3753
323 1 7.72144 13.9845 6.71805
324 1 16.8679 2.74918 5.12126
325 1 14.2767 10.018 14.4268
326 1 23.5983 7.38823 13.2426
327 1 25.8478 13.9752 15.0329
328 1 31.09 9.13525 10.5417
329 1 32.9231 5.14361 6.28308
330 1 3.12382 9.8374 11.5322
331 1 2.22263 16.1892 6.39967
332 1 8.80674 15.3719 10.4925
333 1 10.1216 8.15812 10.1047
334 1 17.2019 12.3409 8.94433
335 1 8.47881 10.649 17.5191
336 1 23.3672 35.9093 9.08608
337 1 28.044 8.48378 12.6453
338 1 21.8825 18.0048 16.2296
339 1 1.19709 11.4838 5.99219
340 1 34.319 7.07779 11.342
341 1 36.0498 17.5359 8.7117
342 1 0.483863 9.51698 14.7324
343 1 2.97556 15.5695 10.355
344 1 9.62145 9.75288 13.9605
345 1 4.14544 14.3058 18.6519
346 1 25.5588 17.3874 10.9742
347 1 18.8067 15.2453 10.5578
348 1 27.576 13.3421 3.93138
349 1 25.9858 20.7575 8.59446
350 1 31.7473 14.9416 13.2058
351 1 34.7761 13.7337 14.5165
352 1 34.1554 17.2722 14.298
353 1 10.3841 20.9221 8.73862
354 1 7.21134 12.2886 13.5571
355 1 13.629 20.8449 10.8049
356 1 26.0995 17.526 15.9691
357 1 22.7757 15.3932 9.99983
358 1 30.3183 12.9391 6.57303
359 1 28.743 16.8682 13.1246
360 1 29.4691 16.196 6.94299
361 1 1.27728 20.816 21.095
362 1 6.1905 24.4161 15.5144
363 1 13.3071 11.6978 2.23102
364 1 11.0929 25.4132 8.61692
365 1 14.5589 19.4507 13.8551
366 1 18.1519 23.3322 6.3737
367 1 24.8752 24.0201 7.39637
368 1 20.871 18.3455 11.018
369 1 33.72 21.054 9.46354
370 1 32.443 17.3572 9.76337
371 1 35.4449 19.5599 12.0287
372 1 11.7804 24.152 11.7233
373 1 12.4129 28.6091 7.11143
374 1 18.3276 25.6624 13.0733
375 1 19.5057 28.9346 11.6587
376 1 16.6432 22.3986 13.7987
377 1 23.5056 23.795 14.891
378 1 31.7834 25.8276 7.31424
379 1 30.1332 32.3404 16.7492
380 1 1.68666 26.0047 10.6815
381 1 8.11755 22.6824 11.3094
382 1 1.73592 30.4879 11.6626
383 1 8.38288 27.1788 9.09557
384 1 4.5692 30.9892 4.18915
385 1 4.65901 35.9282 9.19429
386 1 23.8502 33.74 12.4303
387 1 18.7338 26.0691 9.16176
388 1 27.6447 22.8353 4.33963
389 1 29.2632 30.9831 9.46721
390 1 33.0261 26.3004 13.0535
391 1 4.18357 18.491 18.6094
392 1 9.01547 33.5959 4.31838
393 1 8.78827 30.4481 7.21062
394 1 12.7038 31.5956 12.3792
395 1 17.8774 29.499 14.7566
396 1 21.9462 0.765317 12.665
397 1 13.9207 31.6615 8.77784
398 1 26.9192 31.2459 12.6801
399 1 29.0413 1.7915 10.7056
400 1 34.114 31.987 17.8066
401 1 1.4474 7.74049 18.1056
402 1 35.4999 32.1579 10.3054
403 1 1.07074 34.6508 16.5819
404 1 19.7423 32.4871 13.2348
405 1 9.09953 5.84361 13.088
406 1 29.7894 0.608727 16.8883
407 1 29.1277 3.84787 17.5005
408 1 31.5637 35.8762 13.8828
409 1 28.4645 34.2984 23.5628
410 1 36.3241 3.92452 11.2657
411 1 1.61909 13.3008 13.0429
412 1 36.3695 4.78569 17.2699
413 1 5.97091 0.26824 12.5641
414 1 7.28038 7.20293 15.8652
415 1 18.5652 4.94871 16.5623
416 1 19.7346 4.91443 6.2645
417 1 29.5762 3.75439 21.0376
418 1 33.9039 35.1019 10.4366
419 1 31.6242 3.80894 11.6168
420 1 34.4211 5.23933 14.3254
421 1 32.6826 5.81238 18.4167
422 1 35.529 15.3181 11.4568
423 1 3.83231 7.90753 15.0689
424 1 6.54937 8.84763 11.641
425 1 17.0374 7.47483 13.0879
426 1 27.8773 5.07229 11.3275
427 1 26.3052 13.334 11.6101
428 1 24.6969 10.6967 13.4037
429 1 28.9204 12.0191 13.2541
430 1 33.6889 9.34503 8.10014
431 1 36.2329 10.909 21.3569
432 1 7.91316 19.5682 17.7734
433 1 4.26225 17.8257 15.0723
434 1 12.8964 10.3391 10.9196
435 1 11.1777 5.66487 15.9279
436 1 21.6282 9.25858 10.1014
437 1 21.0788 10.2849 14.652
438 1 25.6686 4.55604 14.0822
439 1 31.9498 12.5736 16.4911
440 1 32.9419 9.72277 13.7106
441 1 35.665 10.3429 11.4869
442 1 3.06611 22.094 18.1814
443 1 4.04172 18.9912 11.4776
444 1 13.9676 13.0658 18.1757
445 1 18.3168 14.3847 17.7536
446 1 17.4205 11.9701 15.6442
447 1 22.4679 14.1036 16.6786
448 1 27.2385 20.8874 13.5438
449 1 26.5429 17.153 19.7563
450 1 1.38611 15.2624 16.5686
451 1 33.9617 21.0183 16.3545
452 1 6.27089 23.3037 20.0009
453 1 7.75911 18.8426 10.6897
454 1 11.0685 13.4031 12.577
455 1 9.56328 16.0722 14.0611
456 1 12.9614 10.927 7.31027
457 1 14.5675 16.1832 17.4321
458 1 17.6423 20.0354 9.02864
459 1 29.9046 22.4145 7.28231
460 1 29.5577 14.8405 10.3117
461 1 29.4832 20.0792 9.85291
462 1 34.6874 23.0551 13.1244
463 1 11.7263 22.7098 18.6017
464 1 14.8081 25.7518 13.0096
465 1 11.478 18.0835 10.0368
466 1 15.5733 17.7258 10.9256
467 1 18.1491 19.3711 13.4687
468 1 26.6524 21.0616 17.308
469 1 29.6632 26.1256 17.1925
470 1 31.1714 23.44 10.9186
471 1 36.6329 26.4908 22.4629
472 1 13.6492 28.6776 14.3356
473 1 19.1181 24.9424 27.0467
474 1 11.7543 28.0276 11.4611
475 1 20.3375 22.5174 13.1494
476 1 16.5957 25.4585 15.9424
477 1 24.1285 23.0036 10.9574
478 1 27.3728 26.1515 22.1057
479 1 28.2147 25.5636 13.4437
480 1 34.3211 29.2715 21.0586
481 1 3.50028 25.4126 19.3631
482 1 10.4969 26.1398 14.8634
483 1 10.1844 29.9028 15.6676
484 1 9.49174 30.7746 10.6349
485 1 14.534 25.7824 9.61906
486 1 15.462 28.9611 10.8838
487 1 25.0313 27.32 15.3336
488 1 27.2725 23.3328 10.7177
489 1 22.9796 35.8023 19.4225
490 1 36.3477 27.7565 14.4908
491 1 5.25437 32.32 7.93985
492 1 5.07751 26.7286 12.3451
493 1 7.07478 31.3664 15.2013
494 1 8.58319 2.15975 14.2273
495 1 17.7049 29.2337 21.9517
496 1 21.5569 28.0183 14.6901
497 1 23.5201 0.606623 16.3656
498 1 24.3557 30.5391 14.9554
499 1 30.9136 28.3714 19.9377
500 1 31.0978 23.7679 14.7209
501 1 0.418493 27.4944 18.495
502 1 2.39549 1.60176 20.3607
503 1 9.07539 32.3434 18.4036
504 1 10.0083 33.6009 14.6863
505 1 14.7011 1.29111 10.4101
506 1 21.4026 34.0671 15.6184
507 1 26.0967 1.67184 18.719
508 1 30.7771 4.84489 24.8362
509 1 33.1893 2.04194 19.0002
510 1 32.8779 35.1444 17.3643
511 1 1.64538 32.6878 19.9965
512 1 4.77117 4.09214 18.0288
513 1 4.60773 9.72234 18.5312
514 1 12.1803 3.05296 12.843
515 1 11.8183 9.32846 16.7697
516 1 15.5416 1.94033 13.67
517 1 23.4409 3.9603 10.9155
518 1 30.7683 6.36816 13.4322
519 1 36.3088 35.6706 19.8667
520 1 36.3482 3.90275 21.3022
521 1 34.6281 10.0421 17.6672
522 1 33.9729 13.0119 19.6705
523 1 8.43191 5.74393 19.4048
524 1 5.9292 13.0203 21.4105
525 1 20.2149 6.6049 13.7326
526 1 21.1237 9.33073 20.5455
527 1 22.347 7.22992 17.0164
528 1 22.0498 3.99496 15.2103
529 1 32.3354 2.72516 15.5889
530 1 27.5953 10.8541 16.9945
531 1 34.9313 18.0184 18.6958
532 1 1.24133 17.4029 26.5222
533 1 5.87449 15.8221 12.4273
534 1 4.11764 11.6657 15.4249
535 1 13.2175 35.463 14.4113
536 1 18.7869 10.8865 12.0194
537 1 22.4123 13.1673 12.8824
538 1 22.8795 19.5176 20.6938
539 1 23.9066 10.6174 16.9396
540 1 31.691 9.73178 19.8664
541 1 0.758785 19.6545 16.4056
542 1 4.38051 20.1889 22.9695
543 1 6.51711 14.9376 16.076
544 1 10.6907 12.9962 16.2105
545 1 15.7314 4.53764 19.4231
546 1 19.533 16.8592 20.0141
547 1 18.6217 8.39573 16.6722
548 1 23.5097 16.4514 13.4811
549 1 24.1574 23.9921 20.6847
550 1 36.4138 7.43702 22.217
551 1 32.8004 15.5621 17.6266
552 1 34.9935 24.6005 17.0343
553 1 8.48044 16.3275 19.6683
554 1 10.7657 12.8792 20.3764
555 1 20.0188 13.196 20.5868
556 1 13.8342 14.3762 10.1814
557 1 18.3757 17.8296 16.8618
558 1 24.2162 21.0364 24.104
559 1 20.5769 19.8688 23.8349
560 1 23.8392 7.76433 25.5736
561 1 31.8292 20.1085 12.5181
562 1 36.0452 22.4834 24.2336
563 1 9.14016 22.4572 16.2277
564 1 14.7377 22.2851 21.2372
565 1 10.9798 17.0497 17.2315
566 1 22.2752 21.7939 17.61
567 1 13.3106 16.0203 13.7016
568 1 20.2154 24.481 15.9643
569 1 26.3818 24.4817 17.9383
570 1 33.1755 25.6207 20.3294
571 1 35.0533 18.8499 23.1105
572 1 1.34243 26.0688 25.6177
573 1 11.2549 19.1617 20.3366
574 1 7.06539 27.832 15.0823
575 1 17.6836 27.9258 18.0931
576 1 13.5701 22.8588 15.5145
577 1 23.7681 19.9231 13.7859
578 1 21.7703 25.363 11.5505
579 1 23.959 28.0635 21.508
580 1 27.4441 26.9828 25.4663
581 1 31.0963 27.3536 23.4814
582 1 9.55884 25.5197 18.4732
583 1 13.3236 26.4066 17.3323
584 1 18.7876 32.6846 23.4541
585 1 16.0303 35.6925 21.9113
586 1 23.588 29.9278 18.2368
587 1 26.5349 28.3116 7.35465
588 1 24.5066 32.6891 20.5354
589 1 26.5875 27.9033 18.7432
590 1 32.8377 28.476 16.3484
591 1 3.57962 31.927 17.0715
592 1 3.33665 28.8811 14.8635
593 1 7.5918 35.1523 16.8247
594 1 14.6677 35.5585 18.1576
595 1 14.6863 5.48458 15.4749
596 1 20.974 32.864 19.992
597 1 27.693 34.9021 19.4896
598 1 30.346 5.88674 8.31672
599 1 21.2529 32.0402 31.2165
600 1 31.493 32.2887 20.7081
601 1 5.32279 34.8062 28.3092
602 1 5.39192 0.828241 19.3801
603 1 13.5132 30.9188 24.8168
604 1 9.20531 2.58265 17.7561
605 1 18.7477 34.8162 18.3437
606 1 18.4619 36.0805 25.0766
607 1 24.0432 4.00479 24.4769
608 1 25.7714 35.3775 28.7263
609 1 6.58417 34.6181 24.9028
610 1 34.7283 34.1944 14.0358
611 1 1.87042 7.9539 26.3032
612 1 5.22415 1.61605 25.9049
613 1 15.021 32.31 21.7329
614 1 12.7978 9.13522 25.2321
615 1 16.6619 10.9922 22.7041
616 1 11.6945 4.62429 19.2777
617 1 20.1228 2.95988 23.6358
618 1 19.1174 1.50298 15.7128
619 1 27.5294 7.07344 15.8488
620 1 35.5083 1.29871 16.2958
621 1 4.51683 4.45663 24.0004
622 1 4.18314 8.0794 29.2631
623 1 13.1223 10.3241 21.6816
624 1 10.6802 13.0977 24.0796
625 1 26.2558 5.37773 19.0492
626 1 19.0491 6.07886 26.9378
627 1 28.6797 2.92344 14.4138
628 1 23.681 11.8264 21.2612
629 1 28.2297 12.2354 25.541
630 1 32.9844 2.86685 22.4812
631 1 0.382494 15.2937 20.4708
632 1 4.70428 11.6506 26.5611
633 1 14.1156 8.15179 18.9999
634 1 16.294 14.5022 13.2058
635 1 17.9178 8.36486 24.8324
636 1 24.2967 6.98364 21.4961
637 1 28.8235 14.7572 16.7918
638 1 22.2523 24.1119 26.1466
639 1 32.2529 6.19988 21.7873
640 1 1.20016 12.2843 18.1914
641 1 32.9218 15.995 21.34
642 1 36.0522 20.5086 27.6492
643 1 5.52755 16.4524 21.873
644 1 17.6241 14.5058 22.997
645 1 13.3093 15.8419 25.1634
646 1 27.2172 18.8047 25.1225
647 1 23.1184 16.1838 19.5999
648 1 18.7986 12.1334 25.2
649 1 30.8739 14.7893 25.2509
650 1 31.6899 12.4406 22.4456
651 1 29.4906 14.5274 20.4041
652 1 30.5491 23.6618 21.9796
653 1 7.30889 21.6442 24.6929
654 1 12.8688 19.8739 17.0062
655 1 8.25818 12.6261 27.1891
656 1 17.0223 17.9414 22.6937
657 1 19.848 15.504 13.8547
658 1 20.8372 26.1068 23.2879
659 1 23.3854 13.8552 24.563
660 1 26.55 9.31719 19.9427
661 1 3.35897 23.7449 22.7217
662 1 10.2657 20.0173 24.0162
663 1 11.2207 23.3389 25.506
664 1 7.90942 19.7362 21.249
665 1 17.4544 24.3977 19.2625
666 1 18.4209 20.6063 20.1034
667 1 20.3563 30.8125 16.9217
668 1 31.1968 22.9742 18.3487
669 1 29.4079 16.9254 23.1285
670 1 30.9162 18.9064 20.3878
671 1 6.53452 29.5973 18.4495
672 1 6.54924 28.4022 25.1819
673 1 11.089 31.949 21.4069
674 1 14.5737 28.7177 20.464
675 1 10.8036 19.7545 13.7827
676 1 20.5365 29.1691 20.3146
677 1 20.9155 22.4627 21.8059
678 1 21.6324 31.2635 26.9576
679 1 30.7672 28.5707 27.0047
680 1 24.8309 25.1365 24.1044
681 1 9.63579 22.8333 21.5711
682 1 11.6059 28.6044 23.0399
683 1 8.56852 25.1526 23.8877
684 1 13.2758 32.5527 16.5899
685 1 15.4497 23.9246 26.8702
686 1 22.4498 31.0531 22.6628
687 1 28.8121 32.2655 27.8373
688 1 23.9354 28.7873 29.4385
689 1 33.9605 29.5894 12.7227
690 1 25.9221 30.6167 22.818
691 1 6.79161 26.9219 21.2175
692 1 13.1756 25.1534 22.4222
693 1 10.4829 28.6215 19.4725
694 1 15.1854 27.5502 24.1896
695 1 12.9251 23.4679 29.9763
696 1 16.7613 31.6663 18.3179
697 1 19.7715 28.8934 25.3007
698 1 27.8891 30.9901 20.08
699 1 22.9716 3.25969 19.0945
700 1 2.43908 33.2829 25.6861
701 1 4.36703 31.5946 22.8061
702 1 10.8142 0.631921 24.6068
703 1 3.42074 35.4333 31.0678
704 1 13.9752 1.91914 20.6289
705 1 11.2907 35.0949 17.6036
706 1 17.2108 4.77636 22.63
707 1 20.7258 3.04185 28.005
708 1 19.591 3.29527 -0.0121145
709 1 27.0878 2.80056 25.7386
710 1 32.4521 2.09856 30.3701
711 1 1.84288 36.5763 27.4377
712 1 0.931914 4.23971 25.2809
713 1 7.8656 6.55904 23.1609
714 1 10.8187 3.40111 22.5574
715 1 17.3395 7.85678 20.7576
716 1 29.0698 7.3524 19.3565
717 1 26.8132 6.46505 27.8037
718 1 23.4742 8.61904 35.0633
719 1 31.859 34.5202 25.827
720 1 3.49365 35.3067 22.3695
721 1 1.61794 14.0677 27.6312
722 1 1.261 10.7906 24.891
723 1 5.68303 7.84216 25.7173
724 1 13.6853 5.99862 23.0968
725 1 17.301 11.315 19.2779
726 1 22.6025 19.504 28.7082
727 1 25.8631 13.5177 18.4809
728 1 26.3653 9.11345 23.4157
729 1 28.952 7.10086 31.21
730 1 30.3998 8.38471 24.7886
731 1 34.1126 9.46803 23.7602
732 1 7.65325 9.73061 20.7493
733 1 7.00088 14.1764 24.5963
734 1 14.4869 12.413 25.3831
735 1 20.4883 5.99238 19.7448
736 1 15.0076 18.7567 19.8633
737 1 20.9337 13.9574 31.6442
738 1 21.285 10.2698 23.8836
739 1 33.2281 8.84764 1.46032
740 1 21.0117 6.37888 23.5059
741 1 30.4809 24.371 26.4065
742 1 2.21945 17.0645 22.9647
743 1 33.9896 6.37572 25.5994
744 1 13.495 18.959 23.3265
745 1 7.35007 15.948 27.9347
746 1 16.5467 14.833 26.6682
747 1 20.5855 26.9787 33.1608
748 1 19.5941 8.65505 31.6333
749 1 22.3393 13.3747 28.1482
750 1 35.3868 14.5267 23.6711
751 1 27.2631 22.6788 24.4707
752 1 10.3444 29.4534 26.7148
753 1 10.0684 16.6542 23.0513
754 1 13.3807 15.0947 21.4445
755 1 10.9646 16.0834 30.4421
756 1 28.9519 20.9873 27.3162
757 1 19.3193 24.1604 34.9948
758 1 26.5626 20.9311 21.1561
759 1 27.5217 12.7936 22.3
760 1 30.6412 20.904 23.7582
761 1 22.8074 27.6374 26.0813
762 1 33.9632 22.3744 20.539
763 1 8.92744 23.1611 27.894
764 1 10.3269 17.2556 26.8155
765 1 16.858 21.0078 16.9872
766 1 20.7968 16.0757 23.5168
767 1 22.0219 25.019 29.7833
768 1 25.79 25.8454 31.3582
769 1 22.6992 26.1502 18.1819
770 1 33.3899 24.8218 24.0497
771 1 34.5972 28.0648 25.5413
772 1 2.62666 28.9432 20.78
773 1 1.5823 29.6143 26.5126
774 1 17.1343 24.5979 22.9202
775 1 16.068 18.507 25.9113
776 1 17.8804 21.4642 25.528
777 1 16.5706 26.3949 34.0321
778 1 25.161 33.712 25.2141
779 1 24.3163 32.022 29.3471
780 1 31.285 25.7144 30.2789
781 1 7.75082 30.5914 21.7111
782 1 0.295795 31.0001 23.0253
783 1 7.98037 29.4455 31.5754
784 1 16.731 30.3752 25.9553
785 1 11.3924 29.8128 30.3804
786 1 23.9631 0.849187 25.5811
787 1 14.4753 27.7237 31.4887
788 1 19.2018 27.4941 0.198869
789 1 21.4247 34.6695 28.0118
790 1 35.0015 0.817424 24.5673
791 1 5.70712 33.3112 19.9909
792 1 4.02926 6.41208 21.2818
793 1 12.3234 26.8118 27.4272
794 1 12.0579 32.9643 29.4968
795 1 12.4315 35.2344 21.2426
796 1 19.8142 35.881 21.7419
797 1 22.0003 34.4864 23.9876
798 1 27.4182 5.6327 23.4028
799 1 31.7303 32.3976 11.7945
800 1 34.2218 33.4731 22.977
801 1 5.14584 31.0612 27.3857
802 1 6.72631 32.9978 34.6805
803 1 8.67715 36.1737 27.3212
804 1 9.65458 35.2826 30.6427
805 1 12.0737 4.36508 27.1212
806 1 13.7938 3.65031 30.3849
807 1 25.9515 0.253041 22.2665
808 1 30.9551 34.6429 34.9478
809 1 29.195 0.297566 29.2201
810 1 34.1111 35.7049 28.3691
811 1 4.06207 4.75692 27.4655
812 1 6.9641 5.92762 29.4895
813 1 36.5074 7.45252 30.0887
814 1 12.9868 2.32938 16.8946
815 1 14.5717 1.63805 24.5576
816 1 16.6199 7.04999 31.2774
817 1 20.2972 2.5219 32.8497
818 1 26.8563 2.09045 34.845
819 1 26.4629 5.66945 34.0711
820 1 31.6551 35.7468 21.3669
821 1 32.1185 7.02909 34.0805
822 1 5.23139 2.48925 30.297
823 1 8.28014 3.5836 25.6998
824 1 4.6429 9.75727 22.9667
825 1 11.7251 13.2308 27.7715
826 1 17.604 3.53708 30.1927
827 1 27.1638 2.99584 30.8941
828 1 26.8638 14.484 28.0259
829 1 28.8257 11.0208 31.0044
830 1 29.5335 4.10069 28.286
831 1 36.3053 10.8651 28.3214
832 1 7.02877 18.1264 25.0949
833 1 14.6123 9.63427 28.1103
834 1 12.6688 10.7438 32.252
835 1 15.2856 9.18827 34.1197
836 1 18.1571 9.44885 28.3001
837 1 20.3889 17.2618 27.0603
838 1 25.9568 12.8446 30.686
839 1 28.0404 9.64718 27.7388
840 1 32.9104 9.60972 27.2548
841 1 35.4169 20.9862 33.1901
842 1 4.38274 12.382 33.6027
843 1 7.50085 9.31153 28.6613
844 1 13.3498 13.9021 33.9759
845 1 14.9212 16.1538 32.2573
846 1 19.0879 13.0193 28.9734
847 1 17.1303 11.8417 32.201
848 1 24.9964 11.209 26.8034
849 1 24.0829 16.74 26.6064
850 1 28.2197 15.784 31.2474
851 1 35.4255 25.9795 31.9836
852 1 4.05336 19.8057 26.5629
853 1 4.25738 15.787 26.4331
854 1 35.5048 13.6828 30.7567
855 1 4.70142 17.5056 29.5851
856 1 17.292 16.2455 29.6429
857 1 15.92 12.0989 35.95
858 1 24.5772 28.5352 33.6262
859 1 25.2916 25.1316 27.7029
860 1 24.1515 17.2308 23.113
861 1 2.44962 22.5909 28.3217
862 1 4.46891 27.3752 27.5992
863 1 5.49175 23.8551 26.9463
864 1 7.89365 19.6169 28.0022
865 1 14.7964 13.3134 29.796
866 1 13.8181 17.8481 29.1115
867 1 25.4988 21.3861 28.3122
868 1 27.0148 29.8875 31.283
869 1 28.3796 23.2242 33.4124
870 1 31.2039 13.9938 29.3611
871 1 32.6166 21.5445 26.4188
872 1 2.10278 27.6441 33.2383
873 1 6.21482 25.4131 30.68
874 1 12.7028 20.3865 26.7931
875 1 16.065 22.7674 34.2168
876 1 14.2692 20.7405 -0.0317149
877 1 17.5394 25.0043 30.5844
878 1 34.2298 29.2806 28.9868
879 1 34.8748 25.2801 28.1174
880 1 30.511 30.2596 30.0829
881 1 1.20214 27.2079 29.1503
882 1 2.39552 32.5889 29.243
883 1 8.86186 26.8666 29.0643
884 1 8.81775 31.8609 28.9798
885 1 18.4737 19.5067 28.7513
886 1 15.2449 34.0137 25.6864
887 1 20.4706 28.2777 28.7365
888 1 22.4453 1.24966 30.7355
889 1 29.0199 30.541 24.4166
890 1 25.802 30.3538 26.5034
891 1 31.9547 1.89071 26.4669
892 1 7.28987 2.61499 21.8778
893 1 4.36594 29.0586 31.3083
894 1 5.71086 32.5802 31.1982
895 1 16.321 32.2947 31.9145
896 1 18.5819 2.90859 19.6242
897 1 18.5325 32.0898 28.7797
898 1 22.7607 10.7891 31.7649
899 1 29.6011 1.1489 23.4833
900 1 35.2682 32.118 27.2275
901 1 33.3663 31.6624 34.1009
902 1 9.35939 35.6587 34.4836
903 1 9.79356 3.59667 33.2763
904 1 16.604 2.07051 1.68939
905 1 14.874 30.6905 28.6828
906 1 15.3752 6.56626 26.5232
907 1 22.9532 30.4149 1.02099
908 1 21.623 35.309 35.061
909 1 29.8908 31.0468 33.9635
910 1 29.5553 4.14746 33.0422
911 1 36.1799 34.1557 31.1629
912 1 2.59181 5.06629 31.1947
913 1 9.59432 6.6846 32.0084
914 1 10.1523 33.046 25.123
915 1 21.3988 9.64739 27.6145
916 1 17.1442 3.11768 26.4659
917 1 22.4843 6.30638 30.467
918 1 29.2672 3.8991 0.802278
919 1 32.6555 5.19623 0.901933
920 1 35.1752 3.13741 27.9625
921 1 32.8328 9.62882 30.9869
922 1 35.9014 6.4895 34.1694
923 1 12.7279 6.72299 29.8341
924 1 9.89547 6.77115 35.4762
925 1 10.6338 9.79395 29.1411
926 1 8.87342 12.02 2.32304
927 1 17.3266 7.06452 0.241914
928 1 23.3018 4.63131 0.0233603
929 1 29.6397 7.68376 0.114888
930 1 34.8574 4.23086 31.3232
931 1 5.47932 8.34868 32.4534
932 1 5.82451 4.92476 32.7403
933 1 7.93603 10.4018 24.5122
934 1 11.998 8.91484 4.54888
935 1 16.4879 7.9194 3.44497
936 1 22.8289 9.94273 2.80098
937 1 24.0338 13.7816 33.7114
938 1 24.0211 15.5862 30.3627
939 1 32.1042 6.3809 29.43
940 1 33.2587 13.0921 35.4412
941 1 2.01314 10.2372 31.4198
942 1 1.49174 17.7144 34.231
943 1 5.99484 12.2147 30.4589
944 1 8.78667 19.1503 31.9217
945 1 18.6813 10.4237 1.71067
946 1 16.2964 13.2432 3.62944
947 1 19.5338 17.6429 32.0032
948 1 19.0745 9.52452 34.7058
949 1 24.6888 8.74799 29.5928
950 1 34.3866 13.8315 27.0787
951 1 31.2949 14.7737 32.457
952 1 36.3086 19.9375 0.335486
953 1 7.10377 15.9136 31.8974
954 1 11.4537 20.3085 30.1306
955 1 23.2685 18.5848 32.1194
956 1 10.9984 20.7324 34.1049
957 1 17.0336 18.304 1.69128
958 1 26.7495 15.4028 24.5945
959 1 29.5299 16.923 27.4907
960 1 31.9337 21.1754 33.3152
961 1 32.6298 17.8676 26.0601
962 1 35.4332 25.7571 35.9833
963 1 3.36421 15.5438 32.0233
964 1 9.38178 23.813 31.7101
965 1 9.71533 23.8711 35.2461
966 1 18.363 21.4924 0.903875
967 1 21.8665 16.1749 34.9878
968 1 26.5381 18.0324 28.8625
969 1 27.4622 20.5101 31.162
970 1 28.0873 27.5126 29.0845
971 1 32.4534 22.0726 29.9414
972 1 8.44051 34.751 21.6934
973 1 0.522405 30.233 31.1101
974 1 6.83768 22.0711 33.211
975 1 15.7466 20.9784 30.2726
976 1 20.5631 18.2317 1.61894
977 1 21.3592 20.7441 35.0335
978 1 25.8666 25.5688 34.7644
979 1 24.0653 22.2723 31.3438
980 1 5.6763 29.1125 34.5782
981 1 0.279022 32.889 1.37374
982 1 2.08809 24.1106 31.7881
983 1 9.92726 32.2314 32.7072
984 1 12.8965 34.0503 33.5476
985 1 13.8674 29.6584 34.2499
986 1 16.6129 27.4653 27.9825
987 1 17.7472 28.9433 31.1538
988 1 21.8601 33.8562 2.25038
989 1 22.6663 24.3235 33.6987
990 1 32.4521 30.9442 24.7065
991 1 32.6489 33.2093 30.5304
992 1 3.45884 31.2208 0.502792
993 1 12.9993 1.7201 33.049
994 1 13.4734 0.601615 28.0876
995 1 10.2025 29.4674 34.9487
996 1 18.2943 -0.298504 28.8037
997 1 18.3374 33.3333 35.0767
998 1 20.9652 30.3532 34.7485
999 1 23.7963 3.85024 33.0674
1000 1 27.7467 33.5298 35.0711現状確認のため，
[k008403@ohtaka1 lammps_test_241031]$ ls -CF
in.param lammps.sh nvt_structure.dataジョブを投入する．
コマンド：
# System B
$ sbatch lammps.sh実行ログ：
[k008403@ohtaka1 lammps_test_241031]$ sbatch lammps.sh
Submitted batch job 2197555ジョブの実行状況を確認する．
コマンド：
$ squeue実行ログ：
[k008403@ohtaka1 lammps_test_241031]$ squeue
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)
2197555 i8cpu lammps.s k008403 R 0:07 1 c15u01n1約5分で実行が完了した．
[k008403@ohtaka1 lammps_test_241031]$ squeue
JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON)出力結果を確認．
[k008403@ohtaka1 lammps_test_241031]$ ls -CF
dump.lammpstrj in.param lammps.sh lj_npt.xyz log.lammps msd.txt nvt_structure.data rdf.txt slurm-2197555.out「log.lammps」の最後尾35行を確認した所，計算は正常に実行できたようだ．
[k008403@ohtaka1 lammps_test_241031]$ tail -35 log.lammps
496000 49.268166 4.1264109 39889.57 -1595.1622 1.6629713
497000 49.45762 -21.467433 39901.264 -1596.0346 1.6624839
498000 50.379047 -6.7816965 39849.096 -1596.0003 1.6646603
499000 51.822831 -21.655314 39818.047 -1595.5681 1.6659584
500000 48.951056 49.364712 39786.14 -1598.5125 1.6672944
Loop time of 338.583 on 128 procs for 500000 steps with 1000 atoms
Performance: 255.181 ns/day, 0.094 hours/ns, 1476.745 timesteps/s
3064.7% CPU use with 4 MPI tasks x 32 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 207.72 | 218.53 | 230.01 | 60.1 | 64.54
Neigh | 4.0932 | 4.1243 | 4.1901 | 1.9 | 1.22
Comm | 49.596 | 59.798 | 69.279 | 98.7 | 17.66
Output | 0.14607 | 0.17816 | 0.1889 | 4.4 | 0.05
Modify | 27.212 | 30.913 | 36.272 | 61.6 | 9.13
Other | | 25.04 | | | 7.40
Nlocal: 250 ave 258 max 245 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 2215 ave 2221 max 2202 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Neighs: 22492 ave 24468 max 21160 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 89968
Ave neighs/atom = 89.968
Neighbor list builds = 3569
Dangerous builds = 0
# 最後の座標をlj.xyzファイルに出力
write_dump all xyz lj_npt.xyz
Total wall time: 0:05:38
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