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luqing6879

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专业: 理论和计算化学

[求助] dlpoly 计算报错已有1人参与

大家好，我用packmol 生成一个20*20*20的盒子，包含265个水分子。然后我用dlpoly-java-gui 读取这个盒子的.xyz文件，并将得到的CFGEDT.0转存成CONFIG文件。

之后我用dlpoly-java-gui生成OPLS FIELD.下面是我的CONTROL文件：
water in box
temperature    300.0
pressure       0.001
steps          2000
equilibration    500
timestep       0.005
multiple          1
print             10
stats             10
scale             10
restart scale
rdf                10
print rdf
cutoff          7.0
rvdw             7.0
delr             1.0
ewald precision  1.e-6
ensemble nvt hoover 1.0
job time       36000
close time       100
traj
finish

但是用以上文件运行dlpoly得到以下报错信息：
At line 231 of file /home/package/dl_poly_4.09/source/read_config_parallel.f90 (unit = 11, file = 'CONFIG')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x7fdec69a72ed in ???
#1  0x7fdec69a7ed5 in ???
#2  0x7fdec69a869d in ???
#3  0x7fdec6b1eca3 in ???
#4  0x7fdec6b1f28a in ???
#5  0x7fdec6b1be8f in ???
#6  0x7fdec6b2079c in ???
#7  0x7fdec6b2172c in ???
#8  0x7fdec6b1e894 in ???
#9  0x55dfdbc89cf3 in ???
#10  0x55dfdbc85fe2 in ???
#11  0x55dfdbb723ee in ???
#12  0x55dfdba8ff8f in ???
#13  0x55dfdba874ee in ???
#14  0x7fdec6006b96 in ???
#15  0x55dfdba87529 in ???
#16  0xffffffffffffffff in ???

而OUTPUT文件结尾部分显示：
I/O write method: parallel by using MPI-I/O (assumed)
I/O write type: data sorting on (assumed)
I/O writers (assumed)                1
I/O write batch size (assumed) 2000000
I/O write buffer size (assumed)    20000
I/O parallel write error checking off (assumed)

*** warning - DD cutoff check: rcut=Max(rcut,rvdw,rmet,rkim,rcbnd,2.0_wp*rcter+1.0e-6_wp) ! ***

warning issued    40

*** warning - tentative cutoff reset to 7.000 Angstroms !!! ***

node/domain decomposition (x,y,z):    1    1    1

pure cutoff driven limit on largest possible decomposition: 27 nodes/domains (3,3,3)

pure cutoff driven limit on largest balanced decomposition:    1 nodes/domains (1,1,1)

cutoffs driven limit on largest possible decomposition: 27 nodes/domains (3,3,3)

cutoffs driven limit on largest balanced decomposition:    1 nodes/domains (1,1,1)

link-cell decomposition 1 (x,y,z):    3    3    3

请问是哪里除了问题了呢？

谢谢大家的帮助

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