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zhangsongquan木虫 (正式写手)
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[交流]
【求助】DL-POLY分子指针出错
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DL-POLY teminated due to error 12 error-unknown molecule directive in FIELD file FIELD file文件里的原子和CONFIG文件中的对应了，而且是MINIDREI文件里有的原子，检查过好几遍，实在不清楚问题出在哪里？请高手指点！ |
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shaozheng
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field文件： FIELD file generated by FILE_MAKER utility UNITS kcal MOLECULES 1 SUCCINONITRILE NUMMOLS 7200 ATOMS 6 C_1 12.01100000 0.00000000 C_1 12.01100000 0.00000000 C_1 12.01100000 0.00000000 C_1 12.01100000 0.00000000 N_1 14.00670000 0.00000000 N_1 14.00670000 0.00000000 BOND 5 12-6 1 2 22955306 6625 12-6 1 3 10657539 5174 12-6 2 4 10657539 5174 12-6 3 5 1671177 2659 12-6 4 6 1671177 2659 CONSTRAINTS 5 1 2 1.5415 1 3 1.4386 2 4 1.4386 3 5 1.1595 4 6 1.1595 ANGLES 4 harm 1 2 4 831.393 0 harm 2 1 3 831.393 0 harm 1 3 5 669.888 0 harm 2 4 6 669.888 0 DIHEDRALS 1 ryck 3 1 2 4 12.4718 FINISH VDW 3 C_1 C_1 LJ 0.628 3.576 N_1 N_1 LJ 0.711 3.127 C_1 N_1 LJ 0.478 3.890 CLOSE |
4楼2010-03-08 22:22:38
老虎大王
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2楼2010-03-08 16:44:54
shaozheng
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config 文件：Lattice file generated by FILE_MAKER utility 0 3 25.638000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 192.28500000000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 384.57000000000005 C_1 1 6 -7.8804802500000010 -96.142500000000010 -192.28500000000003 C_1 2 6 -17.757519750000004 -96.142500000000010 -192.28500000000003 C_1 3 6 -3.2701269000000000 -88.157134692000000 -192.28500000000003 C_1 4 6 -22.367873100000000 -88.157134692000000 -192.28500000000003 N_1 5 7 0.4457807250000000 -81.720992964300010 -192.28500000000003 N_1 6 7 -26.083780725000000 -81.720992964300010 -192.28500000000003 C_1 7 6 -1.4709802500000004 -96.142500000000010 -192.28500000000003 C_1 8 6 -11.348019750000000 -96.142500000000010 -192.28500000000003 C_1 9 6 3.1393730999999990 -88.157134692000000 -192.28500000000003 C_1 10 6 -15.958373100000000 -88.157134692000000 -192.28500000000003 N_1 11 7 6.8552807250000000 -81.720992964300010 -192.28500000000003 N_1 12 7 -19.674280725000003 -81.720992964300010 -192.28500000000003 C_1 13 6 4.9385197500000010 -96.142500000000010 -192.28500000000003 C_1 14 6 -4.9385197500000000 -96.142500000000010 -192.28500000000003 C_1 15 6 9.5488731000000000 -88.157134692000000 -192.28500000000003 C_1 16 6 -9.5488731000000020 -88.157134692000000 -192.28500000000003 N_1 17 7 13.264780724999998 -81.720992964300010 -192.28500000000003 N_1 18 7 -13.264780725000001 -81.720992964300010 -192.28500000000003 C_1 19 6 11.348019750000002 -96.142500000000010 -192.28500000000003 C_1 20 6 1.4709802499999989 -96.142500000000010 -192.28500000000003 C_1 21 6 15.958373100000000 -88.157134692000000 -192.28500000000003 C_1 22 6 -3.1393731000000002 -88.157134692000000 -192.28500000000003 N_1 23 7 19.674280725000000 -81.720992964300010 -192.28500000000003 N_1 24 7 -6.8552807250000000 -81.720992964300010 -192.28500000000003 C_1 25 6 -7.8804802500000010 -89.733000000000000 -192.28500000000003 C_1 26 6 -17.757519750000004 -89.733000000000000 -192.28500000000003 C_1 27 6 -3.2701269000000000 -81.747634692000000 -192.28500000000003 C_1 28 6 -22.367873100000000 -81.747634692000000 -192.28500000000003 N_1 29 7 0.4457807250000000 -75.311492964300020 -192.28500000000003 N_1 30 7 -26.083780725000000 -75.311492964300020 -192.28500000000003 C_1 31 6 -1.4709802500000004 -89.733000000000000 -192.28500000000003 C_1 32 6 -11.348019750000000 -89.733000000000000 -192.28500000000003 |
3楼2010-03-08 22:21:44
shaozheng
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output文件： DL_POLY Version 2.20 Running on 1 nodes ************************************************************************************************************************ ************************************************************************************************************************ ************************************************************************************************************************ *************** CONTROL file generated by DL_POLY/java utility *************** ************************************************************************************************************************ ************************************************************************************************************************ ************************************************************************************************************************ SIMULATION CONTROL PARAMETERS simulation temperature 3.3200E+02 simulation pressure (katm) 0.0000E+00 microcanonical ensemble selected number of timesteps 1000 equilibration period 100 multiple timestep interval 1 temperature scaling on temperature scaling interval 100 equilibration included in overall averages structure optimisation requested convergence to minimum force selected tolerance for structure optimisation 1.0000E+01 data stacking interval 100 statistics file interval 10 trajectory file option on trajectory file start 100 trajectory file interval 100 trajectory file info key 2 radial distribution functions on g(r) collection interval 10 g(r) bin width 5.0000E-02 simulation timestep 1.0000E-03 primary neighbour cut off 9.0000E+00 real space cut off 1.2000E+01 border width of Verlet shell 1.0000E+00 real space cut off (vdw) 9.0000E+00 Ewald sum precision 1.0000E-05 Electrostatics : Ewald sum Ewald convergence parameter 2.3464E-01 Ewald kmax1 kmax2 kmax3 6 42 83 force capping : 1.0000E+04 kT/A short-range potential terms off tolerance for Quaternions 1.0000E-05 Z density profile requested zdensity collection interval 10 zdensity bin width 1.0000E-01 zdensity range 1.2800E+01 g(r) printing option on user allocated job time (s) 1.0000E+04 job closure time (s) 1.0000E+03 SYSTEM SPECIFICATION energy units=kcal/ mol number of molecular types 1 molecular species type 1 name of species: SUCCINONITRILE number of molecules 7200 number of atoms/sites 6 atomic characteristics: site name mass charge repeat freeze 1 C_1 12.01100 0.00000 1 0 2 C_1 12.01100 0.00000 1 0 3 C_1 12.01100 0.00000 1 0 4 C_1 12.01100 0.00000 1 0 5 N_1 14.00670 0.00000 1 0 6 N_1 14.00670 0.00000 1 0 DL_POLY terminated due to error 12 error - unknown molecule directive in FIELD file |
5楼2010-03-08 22:24:21
