dlpoly模拟水盒子计算报错求助

lqhenwunai

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


请问是哪里出了问题了呢？

谢谢大家的帮助