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标题: CP2K做QM/MM计算，读取PSF和PDB文件后报错，提示和拓扑相关的CPASSERT failed [打印本页]

作者
Author: JokerDocXue 时间: 2026-1-14 19:41
标题: CP2K做QM/MM计算，读取PSF和PDB文件后报错，提示和拓扑相关的CPASSERT failed
各位老师，我在用CP2K做离子穿越MOF孔道的QMMM计算，体系见附件中的图片。我将system.pdb作为坐标文件，将system.psf作为拓扑文件。程序刚运行就出现了如下报错：

ERROR| Mismatching found between the total number  of atoms
ERROR| and the number of atoms computed multiplying the Nr.
ERROR| of molecules by the  number of atoms  building  that
ERROR| kind of molecule.
ERROR| This happens when the connectivity is wrongly  built
ERROR| One example could be two same kind of molecules have
ERROR| a different number of atoms. Check the connectivity!

*******************************************************************************
* ___                                                                      *
*  / \                                                                   *
* [ABORT]                                                                   *
*  \___/                            CPASSERT failed                         *
* |                                                                      *
*  O/|                                                                      *
* /| |                                                                      *
* / \                                     topology_connectivity_util.F:465 *
*******************************************************************************

===== Routine Calling Stack =====

         6 topology_connectivity_pack_10
         5 topology_connectivity_pack
         4 topology_control
         3 fist_init
         2 qmmm_env_create
         1 CP2K

针对这个提示我也检查了我的拓扑文件，但看不出哪里出了问题。
还请各位老师赐教，谢谢。

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