报错格式:
Number of replicas: 1 ========================================================================= The method is based on the algorithm published in: "Parameterization of a Reactive Force Field Using a Monte Carlo Algorithm", E. Iype, M. Huetter, A.P.J. Jansen, S.V. Nedea, C.C.M. Rindt, Journal of Computational Chemistry 2013, 34, 1143-1154 Any work that uses the method must therefore include the reference above ========================================================================= After 26 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_20 -710.06704 -710.06704 0.06503 After 26 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_19 -710.06704 -710.06704 0.06503 After 45 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_18 -723.37017 -723.37017 0.25629 After 27 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_17 -723.35069 -723.35069 0.21566 After 23 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_16 -723.35559 -723.35559 0.33186 After 31 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_15 -723.35866 -723.35866 0.18765 After 22 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_14 -723.30033 -723.30033 0.24377 After 20 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_13 -723.37408 -723.37408 0.23776 After 18 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_12 -723.30901 -723.30901 0.22901 After 16 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_11 -723.31092 -723.31092 0.27938 After 14 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_10 -723.31139 -723.31139 0.30952 After 16 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_9 -723.31206 -723.31206 0.13430 After 14 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_8 -723.34639 -723.34639 0.25993 After 6 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_7 -723.33132 -723.33132 0.29417 After 23 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_6 -723.31581 -723.31581 0.24835 After 37 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_5 -723.31284 -723.31284 0.17173 After 22 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_4 -710.08794 -710.08794 0.04857 After 22 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_3 -710.08797 -710.08797 0.04069 After 22 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_2 -710.08702 -710.08702 0.05723 After 22 steps, optimized energy, energy+restr, rmsg for LT-SF5+SF5_1 -710.08671 -710.08671 0.03788 FORMAT TOO LARGE. CSPUTR
原因:ffield文件第一行太长,超过了192字符。
解决:第一行是注释内容,可以删掉其中部分字符,重新运行即可。