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标题: cp2k做水的几何优化，如下错误该如何解决？ [打印本页]

作者
Author: 红茶泡枸杞 时间: 2023-7-4 19:13
标题: cp2k做水的几何优化，如下错误该如何解决？
我在cp2k官网上下载的例子，做水的几何优化，运行到一半开始出错，请各位老师帮忙看看，该如何解决？

SCF WAVEFUNCTION OPTIMIZATION

  Step    Update method    Time Convergence       Total energy Change
  ------------------------------------------------------------------------------
   1 Pulay/Diag. 0.50E+00 71.2    1.94631978    -16.5848274809 -1.66E+01
   2 Pulay/Diag. 0.50E+00 49.6 25.94796355 631469024.1228859425  6.31E+08

*******************************************************************************
* ___                                                                      *
*  / \                                                                   *
* [ABORT]                                                                   *
*  \___/ Bad condition number R_COND = 1.064E-21 (smaller than the machine *
* |                            working precision)                      *
*  O/|                                                                      *
* /| |                                                                      *
* / \                                                 common/mathlib.F:741 *
*******************************************************************************

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

         15 pulay_mixing
         14 gspace_mixing
         13 scf_env_do_scf_inner_loop
         12 scf_env_do_scf
         11 qs_energies
         10 qs_forces
         9 cp_eval_at
         8 cg_deval1d
         7 cg_dbrent
         6 linmin_gold
         5 cg_linmin
         4 cp_cg_main
         3 geoopt_cg
         2 cp_geo_opt
         1 CP2K

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7f0d033b9171 in ???
#1  0x7f0d033b8313 in ???
#2  0x7f0d02610b4f in ???
#3  0x7f0d02610acf in ???
#4  0x7f0d025e3ea4 in ???
#5  0x2b0f9e8 in __message_passing_MOD_mp_abort
at /home/like/cp2k/cp2k-2023.1/src/mpiwrap/message_passing.F:1152
#6  0x2b10664 in __base_hooks_MOD_cp_abort
at /home/like/cp2k/cp2k-2023.1/src/base/base_hooks.F:76
#7  0x2a1cb5d in __mathlib_MOD_invert_matrix_d
at /home/like/cp2k/cp2k-2023.1/src/common/mathlib.F:743
#8  0xd6c855 in pulay_mixing
at /home/like/cp2k/cp2k-2023.1/src/qs_gspace_mixing.F:451
#9  0xd6c855 in __qs_gspace_mixing_MOD_gspace_mixing
at /home/like/cp2k/cp2k-2023.1/src/qs_gspace_mixing.F:161
#10  0xf2b211 in __qs_scf_loop_utils_MOD_qs_scf_rho_update
at /home/like/cp2k/cp2k-2023.1/src/qs_scf_loop_utils.F:632
#11  0xf0c435 in __qs_scf_MOD_scf_env_do_scf
at /home/like/cp2k/cp2k-2023.1/src/qs_scf.F:561
#12  0xf1a286 in __qs_scf_MOD_scf
at /home/like/cp2k/cp2k-2023.1/src/qs_scf.F:248
#13  0xd116db in __qs_energy_MOD_qs_energies
at /home/like/cp2k/cp2k-2023.1/src/qs_energy.F:111
#14  0xd340ab in qs_forces
at /home/like/cp2k/cp2k-2023.1/src/qs_force.F:200
#15  0xa10c7e in __force_env_methods_MOD_force_env_calc_energy_force
at /home/like/cp2k/cp2k-2023.1/src/force_env_methods.F:259
#16  0x516b97 in cp_eval_at_
at /home/like/cp2k/cp2k-2023.1/src/motion/gopt_f77_methods.F:146
#17  0x5017be in cg_deval1d
at /home/like/cp2k/cp2k-2023.1/src/motion/cg_utils.F:943
#18  0x501c3d in cg_dbrent
at /home/like/cp2k/cp2k-2023.1/src/motion/cg_utils.F:829
#19  0x506c9c in linmin_gold
at /home/like/cp2k/cp2k-2023.1/src/motion/cg_utils.F:527
#20  0x50e5bd in __cg_utils_MOD_cg_linmin
at /home/like/cp2k/cp2k-2023.1/src/motion/cg_utils.F:110
#21  0x4fe67a in cp_cg_main
at /home/like/cp2k/cp2k-2023.1/src/motion/cg_optimizer.F:253
#22  0x4fe67a in __cg_optimizer_MOD_geoopt_cg
at /home/like/cp2k/cp2k-2023.1/src/motion/cg_optimizer.F:137
#23  0x5147a9 in cp_geo_opt_low
at /home/like/cp2k/cp2k-2023.1/src/motion/geo_opt.F:178
#24  0x514c01 in __geo_opt_MOD_cp_geo_opt
at /home/like/cp2k/cp2k-2023.1/src/motion/geo_opt.F:91
#25  0x4559e6 in cp2k_run
at /home/like/cp2k/cp2k-2023.1/src/start/cp2k_runs.F:366
#26  0x4588c0 in __cp2k_runs_MOD_run_input
at /home/like/cp2k/cp2k-2023.1/src/start/cp2k_runs.F:997
#27  0x453b00 in cp2k
at /home/like/cp2k/cp2k-2023.1/src/start/cp2k.F:379
#28  0x40bf0c in main
at /home/like/cp2k/cp2k-2023.1/src/start/cp2k.F:44

作者
Author: sobereva 时间: 2023-7-5 03:44
用Multiwfn产生输入文件，又极其方便又避免低级错误
使用Multiwfn非常便利地创建CP2K程序的输入文件
http://sobereva.com/587（http://bbs.keinsci.com/thread-21668-1-1.html）

CP2K官网上不少教程里的输入文件写得并不理想，里面许多设置并不是首选，而且有的都过时了

另外，说什么“下载的例子”，又不给链接又不给输入文件，这是极其糟糕的提问
好好看
在网上求助计算化学问题的时候必须把问题描述得详细、具体、准确、清楚
http://sobereva.com/620（http://bbs.keinsci.com/thread-25787-1-1.html）

作者
Author: czbbz 时间: 2024-4-8 19:47
原因可能是mixing部分采用了Pulay mixing，修改为默认的DIRECT_P_MIXING可解决问题
参考 https://github.com/cp2k/cp2k/issues/2360

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