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bjwang鐵桿木蟲 (正式寫手)
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[求助]
wien2k計算scf出現(xiàn)error: command ~/lapw1cpara -c lapw1.def failed
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用wien2k_11練習計算石墨烯納米帶,分別嘗試了6,10,18個原子系統(tǒng),用了極少的k點做測試,出現(xiàn)錯誤都一樣。特別STDOUT文件中提示說:insufficient virtual memory,但我的內(nèi)存是60g的呀,在其他人的服務器上測試是可以的。難道是我編譯的問題,我測試自帶的SiC那個例子是可以的呀?下面是出錯信息,哪位同學幫忙看看問題出在哪?謝謝了。。 case.dayfile中出現(xiàn)的錯誤信息: cycle 1 (Wed Jan 2 13:16:34 CST 2013) (40/99 to go) > lapw0 -p (13:16:34) starting parallel lapw0 at Wed Jan 2 13:16:34 CST 2013 -------- .machine0 : 16 processors 0.059u 0.086s 2:07.98 0.1% 0+0k 0+0io 14pf+0w > lapw1 -c -p (13:18:42) starting parallel lapw1 at Wed Jan 2 13:18:43 CST 2013 -> starting parallel LAPW1 jobs at Wed Jan 2 13:18:43 CST 2013 running LAPW1 in parallel mode (using .machines) 16 number_of_parallel_jobs compute-0-14(6) 18.759u 0.088s 35.34 53.33% 0+0k 0+0io 0pf+0w compute-0-14(6) 18.843u 0.052s 38.09 49.60% 0+0k 0+0io 0pf+0w ............................. ** LAPW1 crashed! 0.613u 1.439s 1:35.86 2.1% 0+0k 0+0io 0pf+0w error: command ~/lapw1cpara -c lapw1.def failed > stop error STDOUT文件中出現(xiàn)的錯誤信息: forrtl: severe (41): insufficient virtual memory Image PC Routine Line Source lapw1c 000000000051400D Unknown Unknown Unknown lapw1c 0000000000512B15 Unknown Unknown Unknown lapw1c 00000000004B3AB0 Unknown Unknown Unknown lapw1c 000000000046D2BA Unknown Unknown Unknown lapw1c 0000000000497D15 Unknown Unknown Unknown lapw1c 000000000044ADA1 matrices_mp_init_ 552 modules_tmp_.F lapw1c 0000000000411D6E coors_ 209 coors.f lapw1c 000000000040DB7D calkpt_ 144 calkpt_tmp_.F lapw1c 0000000000431393 MAIN__ 61 lapw1_tmp_.F lapw1c 0000000000404C1C Unknown Unknown Unknown libc.so.6 0000003F5CE1D994 Unknown Unknown Unknown lapw1c 0000000000404B29 Unknown Unknown Unknown > stop error |

鐵桿木蟲 (正式寫手)
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我在FAQ's page找到類似的帖子: lapw1 failed http://zeus.theochem.tuwien.ac.a ... 1-April/014581.html 說是降低Rkmax 到2.5 (缺省7.0)可以解決這個問題,我嘗試了一下,確實如此。但這個代價是以降低精度為代價的,Rkmax=2.5似乎小了點,但在http://www.wien2k.at/reg_user/faq/rmt.html 這個帖子里說“for C-H, O-H or similar bonds: Select the H sphere radius about half of it's partner (typically C: 1.2, H: 0.6 bohr). Reduce RKMAX (3-4 might be sufficient; check!), increase GMAX (case.in2) to 20.” 歡迎其他同學交流指正! |

銀蟲 (小有名氣)
木蟲 (正式寫手)
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申請回稿延期一個月,編輯同意了。但系統(tǒng)上的時間沒變,給編輯又寫郵件了,沒回復
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