| 查看: 4277 | 回复: 19 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
风萧萧栖金虫 (小有名气)
|
[求助]
求助？！castep 计算一直都没问题，最近突然失败！
|
||
|
castep 突然出现毛病，不知为何？ 最近提交了大量任务，计算了很久。突然出现一下症状。 后分别采用简单元素计算，发现Al只需要几秒的计算量的不会出现任何问题。但时间超过一定量的Mn就会有之前同样的问题出现，不解！ 搜索了很多，也没发现网上有相似问题！求帮助！！！！ ~~~~~~~~~~~~~~~~~~~ This version was compiled for x86_64-rhel4-intel11.1 on Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 27 iterations to a total energy of -644.3874 eV wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI Application rank 1 exited before MPI_Finalize() with status 1 ~~~~~~~~~~~~~~~~~~~~~~ [ Last edited by 风萧萧栖 on 2011-10-15 at 10:48 ] |
回复此楼» 猜你喜欢
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有3人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有6人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有4人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有5人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有5人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有6人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【求助】CASTEP模块几何优化失败，求解决方案。失败原因详见本帖内容
已经有32人回复
- 【求助】CASTEP计算的电子密度的单位？
已经有17人回复
- 【求助】CASTEP计算弹性常数
已经有15人回复
- 【求助】CASTEP计算导致C盘容量不足的问题
已经有8人回复
- 【求助】关于用castep计算体系单点能和性质的问题
已经有9人回复
- 【求助】MS4.3在运行，却一直没有CASTEP这个程序在工作，计算结果也迟迟不出现。。。�
已经有15人回复
- 【求助成功】castep更改布里渊区路径后无法计算
已经有6人回复
- 【求助】CASTEP计算结果文件如何减肥？？？？
已经有5人回复
- 【求助】Castep中计算PDOS
已经有12人回复
风萧萧栖
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 398
- 散金: 6
- 帖子: 121
- 在线: 540.1小时
- 虫号: 642278
- 注册: 2008-10-31
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
|
最近在该机子上用win下安装，测试castep出现如下: Error: ion_set_Q_at_origin_recip: error opening page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation \"check_elec_ground_state castep OMP: Warning #2: Cannot open message catalog \"2052\\libiomp5ui.dll\": OMP: System error #126: 找不到指定的模块。 OMP: Info #3: Default messages will b\" 但是用dmol计算，并行很好！ 同样的机子linux下，出现1，2，3楼等问题，win下出现上面找不到模块的问题。 请大家帮忙给点意见啊，好长时间了，还是解决不了。。 这个跟主板有关系吗？ |
9楼2011-12-07 17:08:22
风萧萧栖
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 398
- 散金: 6
- 帖子: 121
- 在线: 540.1小时
- 虫号: 642278
- 注册: 2008-10-31
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
|
------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.71290375E+002 5.04864842E+001 12.32 <-- SCF 1 -6.38329936E+002 -1.80311484E+000 4.67039561E+002 45.75 <-- SCF 2 -6.50323363E+002 -5.41129023E+000 1.19934268E+001 69.59 <-- SCF 3 -6.50363384E+002 -2.87699496E+000 4.00217964E-002 95.30 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 10. 4 NaN 2.40952756E-003 NaN 125.43 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 10. 5 NaN 2.40952756E-003 NaN 144.72 <-- SCF Warning: There are no empty bands for at least one kpoint and spin; this may slow the convergence and/or lead to an inaccurate groundstate. If this warning persists, you should consider increasing nextra_bands and/or reducing smearing_width in the param file. Recommend using nextra_bands of 6 to 10. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 这是用1核或2个核算的情况，计算的Mn元素，为何会出现NaN？？？ 后面提示增加empty bands，改为8以后，又出现同样提示：” Recommend using nextra_bands of 8 to 12“，之后改为12后，依然会有提示不够！！？ 用4个核就会提示如下，scf一步都不会出现，直接报错： This version was compiled for x86_64-rhel4-intel11.1 on Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 27 iterations to a total energy of -644.3874 eV wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep wave_orthonormalise_overlap_wv_ks: ztrtri failed in inversion Current trace stack: wave_orthonormalise_over_wv_ks wave_Sorthonormalise_wv_ks wave_Sorthonormalise_wv wave_initialise_wv model_initialise castep Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI Application rank 1 exited before MPI_Finalize() with status 1 ~~~~~~~~~~~~~~~~~~~~~~ 求助啊？！！！ |
2楼2011-10-16 11:20:23
风萧萧栖
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 398
- 散金: 6
- 帖子: 121
- 在线: 540.1小时
- 虫号: 642278
- 注册: 2008-10-31
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
3楼2011-10-17 09:55:19
风萧萧栖
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 398
- 散金: 6
- 帖子: 121
- 在线: 540.1小时
- 虫号: 642278
- 注册: 2008-10-31
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2011-10-19 16:27:09
