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ddwy

木虫 (小有名气)

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注册: 2013-01-06
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专业: 项目管理

[求助] HISTORY

大家好：
我用DL_POLY做模拟过程中遇见一个问题：CONTROL文件中明明写的是从第2000001步开始写HISTORY，每200步记录一次，写到第5000000步结束，正常情况下，HISTORY文件中一共要记录3000000步，也就是15000个snapshots，但是在HISTORY中却只记录了10548个，是怎么回事？下面是相应的CONTROL、HISTORY文件的主要部分：
temperature 298.15
# pressure 0.001
ensemble nvt hoover  0.5

integrat velocity
steps 5000000
equilibration 2000000
mult  1
scale  5
stats 20
rdf          10
print rdf

traj 2000001 200 0

densvar 10

timestep 0.001
cutoff       17.5

ewald precision 1.0E-6

minimise energy 50 5.0E-03

shake 1.0E-4
mxshak  1000
quaternion tolerance  1.0E-05

job time    99999999999999.0
close time    200000.0

finish

HISTORY文件：

This is the title line. Change this at dl_field.control. Reads only 80 c
      0       1    5075             10548          107104394
timestep 2000001    5075 0 1          0.001000       2000.001000
   36.5411224570       0.0000000000       0.0000000000
      0.0000000000    36.5411224570       0.0000000000
      0.0000000000       0.0000000000    36.5411224570
n3             1 14.006700 -0.300000 0.001321
-14.39204560       -7.129439892       6.655407644
hn             2 1.007970 0.330000 0.025434
-13.71943858       -6.342743032       6.833563250
hn             3 1.007970 0.330000 0.012115
-13.90251563       -8.029155915       6.825459467
hn             4 1.007970 0.330000 0.013617
-15.16152579       -7.073129145       7.361173963
c1             5 12.011000 0.210000 0.006457
-14.92887974       -6.947868975       5.279145164
h3             6 1.007970 0.100000 0.015502
-15.51765202       -7.813452274       5.001153200
c3             7 12.011000 -0.270000 0.007139
-15.81760489       -5.681052690       5.372765110
h1             8 1.007970 0.090000 0.031123
-16.52371735       -5.607495283       4.492964758
h1             9 1.007970 0.090000 0.045888
-16.58945209       -5.725914663       6.226788007
h1             10 1.007970 0.090000 0.055990
-15.22617482       -4.803296129       5.430600240
c6             11 12.011000 0.340000 0.008470
-13.85244286       -6.772854713       4.181272071
oc3          12 15.999400 -0.670000 0.003495
-12.64690293       -6.612563759       4.513710555
oc3          13 15.999400 -0.670000 0.004525
-14.19533041       -6.789528726       2.962201713
n3             14 14.006700 -0.300000 0.007100
   9.083714187       13.12434088       3.230931917
hn             15 1.007970 0.330000 0.015408
   9.799614544       13.85093581       3.004330322
hn             16 1.007970 0.330000 0.013673
   9.209553990       12.78405456       4.214747430
hn             17 1.007970 0.330000 0.011592
   8.123385047       13.54147225       3.109655461
c1             18 12.011000 0.210000 0.004365
   9.218579513       11.99469629       2.284462493
h3             19 1.007970 0.100000 0.013782
   10.00071147       11.32116123       2.636253965
c3             20 12.011000 -0.270000 0.004674
   7.854011719       11.28476128       2.251172830
h1             21 1.007970 0.090000 0.060129
   7.842466044       10.41942858       1.444509710
h1             22 1.007970 0.090000 0.068361
   7.608257112       10.87184244       3.169401447
h1             23 1.007970 0.090000 0.000650
   7.062671444       12.00666112       1.941293063
c6             24 12.011000 0.340000 0.003390
   9.547663706       12.45036844       0.8421650024
oc3          25 15.999400 -0.670000 0.003469

谢谢各位