 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 1434 | 回復(fù): 2 | ||
蔡鋒同學(xué)金蟲 (小有名氣)
|
[求助]
請(qǐng)問(wèn)下計(jì)算時(shí)出現(xiàn)這些問(wèn)題是什么原因
|
|
在用Castep進(jìn)行優(yōu)化時(shí)出現(xiàn)了下面這兩種錯(cuò)誤。請(qǐng)問(wèn)下原因是什么呢？ 1. Convergence failed when doing finite basis set correction. 2. Error in geom_get_forces - electronic_minimisation of current_cell failed 求指點(diǎn) |
回復(fù)此樓» 猜你喜歡
085405 考的11408求各位老師帶走
已經(jīng)有3人回復(fù)
-
339求調(diào)劑
已經(jīng)有6人回復(fù)
-
材料與化工272求調(diào)劑
已經(jīng)有4人回復(fù)
-
085701環(huán)境工程，267求調(diào)劑
已經(jīng)有15人回復(fù)
-
材料求調(diào)劑一志愿哈工大324
已經(jīng)有9人回復(fù)
-
292求調(diào)劑
已經(jīng)有15人回復(fù)
-
304求調(diào)劑
已經(jīng)有5人回復(fù)
-
材料與化工考研調(diào)劑
已經(jīng)有17人回復(fù)
-
321求調(diào)劑
已經(jīng)有5人回復(fù)
-
329求調(diào)劑
已經(jīng)有5人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:
- 計(jì)算時(shí)出現(xiàn)這個(gè)問(wèn)題怎么解決？
已經(jīng)有5人回復(fù)
- 計(jì)算原子磁矩時(shí)出現(xiàn)對(duì)稱性問(wèn)題
已經(jīng)有7人回復(fù)
- [Materials-studio] [求助] 計(jì)算結(jié)束出現(xiàn)了這個(gè)問(wèn)題 是什么原因呢 非常著急
已經(jīng)有7人回復(fù)
- vasp5.2編譯完成沒(méi)有問(wèn)題，但是在運(yùn)行時(shí)出現(xiàn)killed by signal 11，請(qǐng)問(wèn)是什么原因？
已經(jīng)有4人回復(fù)
- 【求助完畢】集群上用vasp計(jì)算ELF有ELFCAR而沒(méi)有DOSCAR是啥問(wèn)題？
已經(jīng)有15人回復(fù)
- 【求助】用castep計(jì)算合金phonons老出錯(cuò)的原因是什么？
已經(jīng)有10人回復(fù)
- 【求助】aspen 閃蒸計(jì)算出現(xiàn)這個(gè)問(wèn)題是怎么回事
已經(jīng)有6人回復(fù)
- 【求助】用CASTEP計(jì)算的時(shí)候出現(xiàn)問(wèn)題
已經(jīng)有11人回復(fù)
- 【求助】在MS中用CASTEP做計(jì)算時(shí)出現(xiàn)問(wèn)題
已經(jīng)有13人回復(fù)
gkf高
木蟲 (著名寫手)
世界和平
- 應(yīng)助: 61 (初中生)
- 貴賓: 0.074
- 金幣: 1905.8
- 散金: 3018
- 紅花: 55
- 沙發(fā): 126
- 帖子: 2865
- 在線: 252小時(shí)
- 蟲號(hào): 1418268
- 注冊(cè): 2011-09-26
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
【答案】應(yīng)助回帖
★ ★
感謝參與，應(yīng)助指數(shù) +1
賀儀: 金幣+2, 謝謝參與討論 2012-04-04 23:24:28
感謝參與，應(yīng)助指數(shù) +1
賀儀: 金幣+2, 謝謝參與討論 2012-04-04 23:24:28
|
常見(jiàn)錯(cuò)誤及解決方法 CASTEP Error abort handling An abnormal or premature exit from a CASTEP run can have three causes. 1. CASTEP has detected an error of some kind and chosen to perform a controlled abort of the run. This may occur if 1. There is a syntax or other error in your input files 2. some condition has occurred during the run which prevents it from continuing. This might be a check on the validity of the physics assumptions or a computational constraint.c) 3. CASTEP has requested an action of the operating system (via the Fortran run-time library) which has returned a failure status to CASTEP 2. The operating system has chosen to terminate the CASTEP run and killed it. In a batch system this may be because it exceeded some system resource or queue cputime limit. 3. There is a bug in CASTEP and the process, or one of the parallel processes has terminated with a "segmentation violation" or "bus error" signal (UNIX and Linux) or "access violation" (windows). When trying to understand the cause of the error it is important to work out which of the above three cases has occurred. In case (1) CASTEP always writes a (hopefully) explanatory error message into one of its stderr files. The have names of the form parallel process issued the error message (always 0001 for a serial run). They are deleted on a normal end-of-run exit. If any of these files contains an informational message that proves that CASTEP chose a contro lled abort. If on the other hand all of the empty that proves that the running CASTEP processes were killed externally, either because of an operating system action (case 2) or a bug (case 3). Further diagnosis: Cases (2) and (3) To understand these cases you should look at the logfiles written by the batch job manager (if you are using one) which should contain some information on the reason for aborting the run. These can sometimes be verbose and cryptic; it is usually best to study the output logs of a successful run and to look for differences. You may well have to ask your systems staff to interpret these for you. A further indication of an external abort is the presence of "core" files, which are dumped on a signal. These can sometimes be useful to a guru in further diagnosis of a bug. Running out of memory This is such a common error with plane-wave calcu lations that it merits a section of its own. HEAP Memory exceeded If any of the .nnnn.err files contain the messages * Error in allocating /variable/ in /function/ (CASTEP versions <= 4.0.1) * Out of RAM for /variable/ in /function/ (CASTEP versions >= 4.1) this means that CASTEP requested some memory from the operating system (using Fortran's ALLOCATE statement) and the request was denied, usually because available memory has been exhausted. After checking that your input settings do not contain an error, your options are 1. to use some of CASTEP's memory-saving options eg set parameter OPT_STRATEGY=MEMORY (or OPT_STRATEGY_BIAS to 0 or -3) and PAGE_WVFNS=-1 or PAGE_WVFNS=/max-size/ 2. to find a computer with more memory to run on, (or go to your local computer shop, buy and install some additional memory) 3. If on a parallel system, increase the number of processors for the job. This way the total memory needed will be distributed over a larger number of processes, and the requirement per processor will be smaller STACK Memory exceeded Due to a design limitation of linux and most unix and microsoft operating systems, there is another "memory exceeded" condition which can not be trapped by CASTEP. This occurs when the stack memory is exhausted, and the result is the process is killed with a "segmentation fault" on unix/linux. This is harder to diagnose, but be aware that there are O/S-enforced stack limits which might be much smaller than the physical memory in the system. Google for process stack limits stacksize for more information. the shell command ulimit -s unlimited can be used to increase stack size (bash shells). CASTEP error messages explained It is intended that the error messages CASTEP writes to the as possible self-explanatory. Unfortunately it is not always possible to give useful "end-user" explanations. Here are some commonly encountered abort messages with some explanation. * ERROR: cell_read - failure to open freeform cell file /filename/ * Error model_continuation: Failed to open file /filename/ CASTEP was unable to open the input files for the run specified on the command line, probably because there is no file of that name. Check your command lines and input files. * Error in allocating /variable/ in /function/ (CASTEP versions <= 4.0.1) * Out of RAM for /variable/ in /function/ (CASTEP versions >= 4.1) This common error means that CASTEP ran out of memory. See section "Running out of memory" for more information * Error reading wavefunction coefficients from file in wave_read_all_ser/par This or similar messages means that CASTEP was attempting to read a continuation file but the read failed. This is commonly because the .check file is truncated or corrupt. The wavefunction coefficients are fairly far down the file, after the parameters and cell data, and if the read got that far before failing, it is likely that the file was truncated. This can happen if the previous CASTEP run crashed or was killed while writing the .check file. Check to see if the file size is consistent with any similar .check files you may have. * Trapped SIGINT or SIGTERM. Exiting... (CASTEP versions <= 4.0.1) This message is generated by an otherwise useless signal handler in earlier versions of CASTEP. It means that CASTEP was killed by an external signal. Diagnosis should proceed as for major case (3) * Error check_elec_ground_state : electronic_minimisation of initial cell failed. * Error calculate_finite_basis : Convergence failed when doing finite basis set correction. * Error in /subroutine/ - electronic_minimisation of current_cell failed Any of these messages means that the SCF convergence loop did not converge in in the maximum allowed number of iterations. If you read the end of the .castep file it ought to be obvious whether the run only just failed to converge. In that case specifying a larger value of MAX_SCF_CYCLES in the .param file ought to work. But sometimes it is apparent that the energy is unlikely ever to converge, for example it may oscillate, or be decr easing linearly and slowly. This may indicate that the system is in a poorly-bonded or co-ordinated state, and it's best to ask advice if you don't know how to preceed. * Error in parameters_restore: missing END_GENERAL This can occur on a continuation run where the .check file used for restart is incompatible with the version of CASTEP you are using. We aim for nearly full compatibility, but there are always exceptions. |
2樓2012-04-04 22:27:18
|
本帖內(nèi)容被屏蔽 |
3樓2021-05-23 22:11:15
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 蔡鋒同學(xué) 的主題更新
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 085602 化工專碩 338分 求調(diào)劑 +10 | 路癡小琪 2026-03-27 | 10/500 |
|
|---|---|---|---|---|
|
[考研] 275求調(diào)劑 +10 | Micky11223 2026-03-25 | 13/650 |
|
|
|
[考研] 303求調(diào)劑 +7 | 安憶靈 2026-03-22 | 8/400 |
|
|
|
[考研] 314求調(diào)劑 +3 | 溪云珂 2026-03-26 | 3/150 |
|
|
|
[考研] 一志愿鄭大085600，310分求調(diào)劑 +5 | 李瀟可 2026-03-26 | 5/250 |
|
|
|
[論文投稿] Journal of Mechanical Science and Technology +3 | Russ_ss 2026-03-25 | 5/250 |
|
|
|
[考研] 081200-11408-276學(xué)碩求調(diào)劑 +3 | 崔wj 2026-03-26 | 3/150 |
|
|
|
[考研]
 一志愿武漢理工，總分321，英一數(shù)二，求老師收留。
+5
|
nnnnnnn5 2026-03-25 | 5/250 |
|
|
|
[考研] 349求調(diào)劑 +5 | 杰斯塔里斯 2026-03-21 | 5/250 |
|
|
|
[考研] 一志愿鄭州大學(xué)，080500學(xué)碩，總分317分求調(diào)劑 +4 | 舉個(gè)栗子oi 2026-03-24 | 5/250 |
|
|
|
[考研] 321求調(diào)劑 +5 | 材料cailiao 2026-03-21 | 5/250 |
|
|
|
[考研] 281求調(diào)劑 +3 | 亞克西good 2026-03-26 | 5/250 |
|
|
|
[考研] 資源與環(huán)境 調(diào)劑申請(qǐng)(333分) +9 | holy J 2026-03-21 | 9/450 |
|
|
|
[考研] 一志愿南航 335分 | 0856材料化工 | GPA 4.07 | 有科研經(jīng)歷 +6 | cccchenso 2026-03-23 | 6/300 |
|
|
|
[考研] 0854人工智能方向招收調(diào)劑 +4 | 章小魚567 2026-03-24 | 4/200 |
|
|
|
[考研] 284求調(diào)劑 +15 | Zhao anqi 2026-03-22 | 15/750 |
|
|
|
[考研] 上海電力大學(xué)材料防護(hù)與新材料重點(diǎn)實(shí)驗(yàn)室招收調(diào)劑研究生（材料、化學(xué)、電化學(xué)，環(huán)境） +4 | 我愛(ài)學(xué)電池 2026-03-23 | 4/200 |
|
|
|
[考研]
 一志愿東華大學(xué)化學(xué)070300，求調(diào)劑
+7
|
2117205181 2026-03-21 | 8/400 |
|
|
|
[考研] 求調(diào)劑院校信息 +6 | CX 330 2026-03-21 | 6/300 |
|
|
|
[考研] 一志愿南大，0703化學(xué)，分?jǐn)?shù)336，求調(diào)劑 +3 | 收到VS 2026-03-21 | 3/150 |
|