| 查看: 5823 | 回复: 32 | |||
| 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 | |||
chdx0618木虫 (小有名气)
|
[交流]
【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 已有14人参与
|
||
|
CASTEP模块几何优化失败，求解决方案。失败原因如下： *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -5466.593402796 eV Current free energy (E-TS) = -5466.679640124 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -5466.636521460 eV ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep 降低精度后： Error in calculate_finite_basis: previous calculation had total energy = -33482.98282286 eV and this calculation has total energy = -33477.62803476 eV => something has gone seriously wrong with minimiser Checkpoint file cannot be written. Error in calculate_finite_basis: total energies are not variational - aborting Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep [ Last edited by chdx0618 on 2011-3-24 at 09:27 ] |
回复此楼» 猜你喜欢
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
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:8O.55.1.O.54,科目全,可伽急
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
-
有多少人是今天查系统知道结果的？
已经有19人回复
-
基金未中，这种答复是模板吗？
已经有7人回复
-
哪位高人中了，把查询到的截图贴出来让我看看，让我长长见识
已经有7人回复
-
面上意见出来了
已经有23人回复
-
能否申诉？
已经有8人回复
-
梦想
已经有5人回复
zhaojy008
金虫 (小有名气)
彩色风
- 应助: 1 (幼儿园)
- 金币: 1166.1
- 散金: 56
- 红花: 1
- 帖子: 146
- 在线: 125.2小时
- 虫号: 705499
- 注册: 2009-02-21
- 专业: 理论和计算化学
28楼2011-03-27 21:49:27
zzy870720z
荣誉版主 (文坛精英)
- 1ST强帖: 3
- 应助: 47 (小学生)
- 贵宾: 9.05
- 金币: 30914.3
- 散金: 5613
- 红花: 68
- 沙发: 99
- 帖子: 12592
- 在线: 23567.6小时
- 虫号: 745488
- 注册: 2009-04-10
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
- 管辖: 分子模拟
2楼2011-03-21 16:35:30
chdx0618
木虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 2362.6
- 散金: 796
- 红花: 6
- 帖子: 229
- 在线: 82.9小时
- 虫号: 1196285
- 注册: 2011-01-26
- 性别: GG
- 专业: 无机非金属类光电信息与功
请教另一种失败原因：out of RAM
|
请教另一种失败原因：out of RAM +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 758.6 MB 523.5 MB | | Electronic energy minimisation requirements 833.6 MB 451.5 MB | | ----------------------------- | | Approx. total storage required per node 1592.2 MB 975.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 390.000eV. Out of RAM for coeffs in wave_allocate_wv Current trace stack: wave_allocate_wv calculate_finite_basis_corr check_elec_ground_state castep 我的内存是8G，但是内存监测大致如下图，则计算失败，难道这也是内存溢出了嘛？  [ Last edited by chdx0618 on 2011-3-26 at 23:45 ] |
3楼2011-03-22 13:03:45
zzy870720z
荣誉版主 (文坛精英)
- 1ST强帖: 3
- 应助: 47 (小学生)
- 贵宾: 9.05
- 金币: 30914.3
- 散金: 5613
- 红花: 68
- 沙发: 99
- 帖子: 12592
- 在线: 23567.6小时
- 虫号: 745488
- 注册: 2009-04-10
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
- 管辖: 分子模拟
4楼2011-03-22 15:13:02
投票:
30