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wfqinghua金虫 (正式写手)
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我在运行dl-poly时，只出现output文件，且里面只有两行内容： DL_POLY Version 2.20 Running on 8 nodes， 操作系统下给出的错误信息为：At line 1193 of file setup module.f (unit=10, file=CONFIG) Bad value during floating point read. 下面我列出CONFIG,CONTROL,FIELD文件，麻烦路过的大侠们帮忙查下原因，我在这个问题上已纠结了好几天了，非常感谢大家的关注！ CONFIG input-turn-config 0 1 128 32.200 0.000 0.000 0.000 32.200 0.000 0.000 0.000 32.200 N_A 1 27.066 25.735 0.770 C_R 2 27.090 27.151 0.707 N_A 3 25.926 27.679 1.323 C_W 4 25.190 26.586 1.828 C_W 5 25.904 25.359 1.479 C_T 6 25.746 29.046 1.741 C_T 7 28.176 24.867 0.467 C_T 8 29.211 24.878 1.597 H_5 9 27.925 27.752 0.313 H_4 10 24.333 26.654 2.512 H_4 11 25.650 24.345 1.825 H_1 12 25.006 29.537 1.069 H_1 13 25.367 29.083 2.788 H_1 14 26.709 29.602 1.694 H_1 15 28.644 25.199 -0.490 H_1 16 27.795 23.832 0.307 H_C 17 30.049 24.176 1.380 H_C 18 29.643 25.895 1.739 H_C 19 28.750 24.565 2.560 ......(中间略） B 3068 9.791 18.837 29.478 F 3069 11.187 18.071 29.331 F 3070 9.885 19.859 30.705 F 3071 9.467 19.633 28.130 F 3072 8.623 17.780 29.744 CONTROL CONTROL file generated by DL_POLY/java utility integrator leapfrog verlet temperature 0.00 pressure 1.00 ensemble nvt evans steps 3000 equilibration 1000 multiple step 1 scale 10 print 100 stack 100 stats 100 timestep 0.0020 cutoff 14.000 delr width 1.0000 rvdw cutoff 12.0000 ewald precision 1.0E-5 shake tolerance 1.0E-5 job time 600.00 close time 100.000 finish FIELD input-turn-config UNITS kj MOLECULES 2 Species 0 NUMMOLS 128 ATOMS 19 N_A 14.0067000 0.00950000 C_R 12.0111500 0.02130000 N_A 14.0067000 0.06180000 C_W 12.0111500 -0.13530000 C_W 12.0111500 -0.20940000 C_T 12.0111500 -0.08080000 C_T 12.0111500 0.02340000 C_T 12.0111500 -0.05310000 H_5 1.00797000 0.21890000 H_4 1.00797000 0.23200000 H_4 1.00797000 0.26160000 H_1 1.00797000 0.10760000 H_1 1.00797000 0.10760000 H_1 1.00797000 0.10760000 H_1 1.00797000 0.09060000 H_1 1.00797000 0.09060000 H_C 1.00797000 0.04870000 H_C 1.00797000 0.04870000 H_C 1.00797000 0.04870000 BONDS 19 harm 1 2 3348.00000 1.32500000 0.00000000 harm 2 3 3348.00000 1.32500000 0.00000000 harm 3 4 3012.00000 1.37800000 0.00000000 harm 4 5 3430.00000 1.34300000 0.00000000 harm 7 8 2594.00000 1.52600000 0.00000000 harm 3 6 2344.00000 1.47200000 0.00000000 harm 1 5 3012.00000 1.37800000 0.00000000 harm 1 7 2344.00000 1.47200000 0.00000000 harm 4 10 3222.00000 1.07000000 0.00000000 harm 5 11 3222.00000 1.07000000 0.00000000 harm 6 12 2846.00000 1.08000000 0.00000000 harm 2 9 3180.00000 1.07000000 0.00000000 harm 6 13 2846.00000 1.08000000 0.00000000 harm 6 14 2846.00000 1.08000000 0.00000000 harm 7 15 2846.00000 1.08000000 0.00000000 harm 8 19 2846.00000 1.09000000 0.00000000 harm 7 16 2846.00000 1.08000000 0.00000000 harm 8 17 2846.00000 1.09000000 0.00000000 harm 8 18 2846.00000 1.09000000 0.00000000 ANGLES 33 harm 2 1 5 1004.000000 108.000000 0.00000000 harm 2 1 7 418.000000 126.300000 0.00000000 harm 5 1 7 418.000000 125.700000 0.00000000 harm 1 2 3 1004.000000 109.900000 0.00000000 harm 1 2 9 252.000000 125.700000 0.00000000 harm 3 2 9 252.000000 125.700000 0.00000000 harm 2 3 4 1004.000000 108.000000 0.00000000 harm 2 3 6 418.000000 126.300000 0.00000000 harm 4 3 6 418.000000 125.700000 0.00000000 harm 3 4 5 1004.000000 107.100000 0.00000000 harm 3 4 10 252.000000 122.100000 0.00000000 harm 5 4 10 252.000000 130.700000 0.00000000 harm 1 5 4 1004.000000 107.100000 0.00000000 harm 4 5 11 252.000000 130.700000 0.00000000 harm 1 5 11 252.000000 122.100000 0.00000000 harm 3 6 12 460.000000 109.500000 0.00000000 harm 3 6 13 460.000000 109.500000 0.00000000 harm 12 6 13 292.000000 109.500000 0.00000000 harm 3 6 14 460.000000 109.500000 0.00000000 harm 12 6 14 292.000000 109.500000 0.00000000 harm 13 6 14 292.000000 109.500000 0.00000000 harm 1 7 8 586.000000 112.200000 0.00000000 harm 8 7 15 318.000000 109.500000 0.00000000 harm 1 7 15 460.000000 109.500000 0.00000000 harm 8 7 16 318.000000 109.500000 0.00000000 harm 1 7 16 460.000000 109.500000 0.00000000 harm 15 7 16 292.000000 109.500000 0.00000000 harm 7 8 19 310.000000 109.500000 0.00000000 harm 7 8 17 310.000000 109.500000 0.00000000 harm 17 8 19 284.000000 109.500000 0.00000000 harm 7 8 18 310.000000 109.500000 0.00000000 harm 18 8 19 284.000000 109.500000 0.00000000 harm 17 8 18 284.000000 109.500000 0.00000000 DIHEDRALS 41 cos 5 1 2 3 50.2100000 180.000000 2.00000000 0.00000000 0.00000000 cos 5 1 2 9 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 7 1 2 3 8.36800000 180.000000 2.00000000 0.00000000 0.00000000 cos 7 1 2 9 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 1 2 3 4 50.2100000 180.000000 2.00000000 0.00000000 0.00000000 cos 1 2 3 6 8.36800000 180.000000 2.00000000 0.00000000 0.00000000 cos 9 2 3 4 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 9 2 3 6 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 2 3 4 5 50.2100000 180.000000 2.00000000 0.00000000 0.00000000 cos 2 3 4 10 8.36800000 180.000000 2.00000000 0.00000000 0.00000000 cos 6 3 4 5 8.36800000 180.000000 2.00000000 0.00000000 0.00000000 cos 6 3 4 10 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 3 4 5 1 50.2100000 180.000000 2.00000000 0.00000000 0.00000000 cos 3 4 5 11 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 10 4 5 1 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 10 4 5 11 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 1 7 8 19 0.66900000 0.00000000 3.00000000 0.00000000 0.00000000 cos 1 7 8 17 0.66900000 0.00000000 3.00000000 0.00000000 0.00000000 cos 1 7 8 18 0.66900000 0.00000000 3.00000000 0.00000000 0.00000000 cos 15 7 8 19 0.62800000 0.00000000 3.00000000 0.00000000 0.00000000 cos 15 7 8 17 0.62800000 0.00000000 3.00000000 0.00000000 0.00000000 cos 15 7 8 18 0.62800000 0.00000000 3.00000000 0.00000000 0.00000000 cos 16 7 8 19 0.62800000 0.00000000 3.00000000 0.00000000 0.00000000 cos 16 7 8 17 0.62800000 0.00000000 3.00000000 0.00000000 0.00000000 cos 16 7 8 18 0.62800000 0.00000000 3.00000000 0.00000000 0.00000000 cos 2 3 6 12 0.68600000 0.00000000 3.00000000 0.00000000 0.00000000 cos 2 3 6 13 0.68600000 0.00000000 3.00000000 0.00000000 0.00000000 cos 2 3 6 14 0.68600000 0.00000000 3.00000000 0.00000000 0.00000000 cos 4 3 6 12 1.02100000 0.00000000 3.00000000 0.00000000 0.00000000 cos 4 3 6 13 1.02100000 0.00000000 3.00000000 0.00000000 0.00000000 cos 4 3 6 14 1.02100000 0.00000000 3.00000000 0.00000000 0.00000000 cos 2 1 5 4 50.2100000 180.000000 2.00000000 0.00000000 0.00000000 cos 2 1 5 11 8.36800000 180.000000 2.00000000 0.00000000 0.00000000 cos 7 1 5 4 8.36800000 180.000000 2.00000000 0.00000000 0.00000000 cos 7 1 5 11 6.27600000 180.000000 2.00000000 0.00000000 0.00000000 cos 2 1 7 8 -0.9870000 0.00000000 1.00000000 0.00000000 0.00000000 cos 2 1 7 15 0.68600000 0.00000000 3.00000000 0.00000000 0.00000000 cos 2 1 7 16 0.68600000 0.00000000 3.00000000 0.00000000 0.00000000 cos 5 1 7 8 -0.7450000 0.00000000 1.00000000 0.00000000 0.00000000 cos 5 1 7 15 1.02100000 0.00000000 3.00000000 0.00000000 0.00000000 cos 5 1 7 16 1.02100000 0.00000000 3.00000000 0.00000000 0.00000000 FINISH Species 1 NUMMOLS 128 ATOMS 5 B 10.8110000 1.15040000 F 18.9984000 -0.53760000 F 18.9984000 -0.53760000 F 18.9984000 -0.53760000 F 18.9984000 -0.53760000 BONDS 4 harm 1 2 2426.00000 1.38900000 0.00000000 harm 1 5 2426.00000 1.38900000 0.00000000 harm 1 3 2426.00000 1.38900000 0.00000000 harm 1 4 2426.00000 1.38900000 0.00000000 ANGLES 6 harm 2 1 5 418.000000 109.500000 0.00000000 harm 2 1 3 418.000000 109.500000 0.00000000 harm 3 1 5 418.000000 109.500000 0.00000000 harm 2 1 4 418.000000 109.500000 0.00000000 harm 4 1 5 418.000000 109.500000 0.00000000 harm 3 1 4 418.000000 109.500000 0.00000000 FINISH VDW 55 N_A N_A lj 0.7113 3.25 N_A C_R lj 0.505891036 3.325 N_A C_W lj 0.505891036 3.325 N_A C_T lj 0.570580415 3.325 N_A H_5 lj 0.211351934 2.516 N_A H_4 lj 0.211351934 2.8805 N_A H_1 lj 0.216176803 2.8605 N_A H_C lj 0.216176803 2.95 N_A B lj 0.531734661 3.4155 N_A F lj 0.426056053 3.184 C_R C_R lj 0.3598 3.4 C_R C_W lj 0.3598 3.4 C_R C_T lj 0.405808403 3.4 C_R H_5 lj 0.150317797 2.591 C_R H_4 lj 0.150317797 2.9555 C_R H_1 lj 0.153749341 2.9355 C_R H_C lj 0.153749341 3.025 C_R B lj 0.378180512 3.4905 C_R F lj 0.303019735 3.259 C_W C_W lj 0.3598 3.4 C_W C_T lj 0.405808403 3.4 C_W H_5 lj 0.150317797 2.591 C_W H_4 lj 0.150317797 2.9555 C_W H_1 lj 0.153749341 2.9355 C_W H_C lj 0.153749341 3.025 C_W B lj 0.378180512 3.4905 C_W F lj 0.303019735 3.259 C_T C_T lj 0.4577 3.4 C_T H_5 lj 0.169539258 2.591 C_T H_4 lj 0.169539258 2.9555 C_T H_1 lj 0.173409602 2.9355 C_T H_C lj 0.173409602 3.025 C_T B lj 0.426539271 3.4905 C_T F lj 0.341767523 3.259 H_5 H_5 lj 0.0628 1.782 H_5 H_4 lj 0.0628 2.1465 H_5 H_1 lj 0.064233636 2.1265 H_5 H_C lj 0.064233636 2.216 H_5 B lj 0.157996835 2.6815 H_5 F lj 0.12659605 2.45 H_4 H_4 lj 0.0628 2.511 H_4 H_1 lj 0.064233636 2.491 H_4 H_C lj 0.064233636 2.5805 H_4 B lj 0.157996835 3.046 H_4 F lj 0.12659605 2.8145 H_1 H_1 lj 0.0657 2.471 H_1 H_C lj 0.0657 2.5605 H_1 B lj 0.161603682 3.026 H_1 F lj 0.129486061 2.7945 H_C H_C lj 0.0657 2.65 H_C B lj 0.161603682 3.1155 H_C F lj 0.129486061 2.884 B B lj 0.3975 3.581 B F lj 0.318499608 3.3495 F F lj 0.2552 3.118 CLOSE [ Last edited by wfqinghua on 2010-5-27 at 09:30 ] |
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wfqinghua
金虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 1325.4
- 散金: 88
- 帖子: 680
- 在线: 276.5小时
- 虫号: 251389
- 注册: 2006-05-14
- 性别: GG
- 专业: 催化化学
2楼2010-05-26 17:03:23
wfqinghua
金虫 (正式写手)
- 应助: 12 (小学生)
- 金币: 1325.4
- 散金: 88
- 帖子: 680
- 在线: 276.5小时
- 虫号: 251389
- 注册: 2006-05-14
- 性别: GG
- 专业: 催化化学
3楼2010-05-27 09:19:35