标题: 在linux超算上运行./isostat报错forrtl: severe (24): end-of-file during read [打印本页] 作者Author: QuantumMachine 时间: 2022-1-11 16:38 标题: 在linux超算上运行./isostat报错forrtl: severe (24): end-of-file during read 咨询下各位大佬，想对trajectory.xyz做聚类分析，但是报错如下，是为什么呢？用的2帧或者多帧的trajectory.xyz都会报同样的错误。
直接生成的trajectory.xyz文件里没有energy信息，我怀疑是这个原因，所以自己往里面加了energy信息，但是还是会报这个错误。
Isostat: A statistical analysis tool for a batch of isomers (64 bit)
Released as a component of Molclus, last update of isostat: 2021-Apr-15
Developed by Tian Lu, contact: sobereva@sina.com
Beijing Kein Research Center for Natural Sciences (http://www.keinsci.com)
Number of CPU cores to be used: 28
Input the path of input file, e.g. C:\sob\lovelive\nico.xyz
If press ENTER button directly, isomers.xyz in current folder will be loaded
To change number of cores used in calculation, input value now, e.g. 18
/work/gp23/p23002/md_gromacs/apd/gas/trj_after_1000k_sep/trj0/trj.xyz
Input the energy threshold for distinguishing different clusters
e.g. 0.5 (in kcal/mol)
If press ENTER button directly, 0.25 kcal/mol will be used
Input the geometry threshold for distinguishing different clusters
e.g. 0.25 (in Angstrom)
If press ENTER button directly, 0.1 Angstrom will be used
Analyzing...
There are 31 atoms
There are 2 isomers
forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
Image PC Routine Line Source
isostat 000000000041E0EB Unknown Unknown Unknown
isostat 0000000000443CBE Unknown Unknown Unknown
isostat 0000000000414F2F Unknown Unknown Unknown
isostat 0000000000412D22 Unknown Unknown Unknown
libc-2.17.so 00002AF36E3B2555 __libc_start_main Unknown Unknown
isostat 0000000000412C29 Unknown Unknown Unknown