 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 1165 | 回復(fù): 1 | ||
| 【懸賞金幣】回答本帖問題，作者魚雨語8將贈送您 10 個金幣 | ||
魚雨語8鐵蟲 (初入文壇)
|
[求助]
MS-DMol3模塊進(jìn)行過渡態(tài)搜索時報錯
|
|
|
各位老師好，我在用MS-DMol3模塊進(jìn)行過渡態(tài)搜索時，搜索到第六步時，失敗，相關(guān)報錯信息在下邊粘貼出來了，請問是什原因，該怎么解決呢？ Brent tolerance : 0.0013 Warning: distance atom 83 to atom 85 = 0.00000 au (1 au = 0.5291 Angstrom) Signal Caught: 2 Peak memory usage: 1028788 kB on current thread ... Calling mpi_abort ... forrtl: severe (40): recursive I/O operation, unit 666, file unknown Image PC Routine Line Source liblib_NEGF.so 00007F6E74B3250A Unknown Unknown Unknown dmol3.exe 0000000000417FF8 Unknown Unknown Unknown dmol3.exe 0000000001671559 Unknown Unknown Unknown libc.so.6 00007F6E71B053B0 Unknown Unknown Unknown libpthread.so.0 00007F6E71EABEA0 Unknown Unknown Unknown liblib_NEGF.so 00007F6E74B47AE1 Unknown Unknown Unknown liblib_NEGF.so 00007F6E74B037A3 Unknown Unknown Unknown dmol3.exe 000000000041C035 Unknown Unknown Unknown dmol3.exe 00000000007E721F Unknown Unknown Unknown dmol3.exe 000000000100489B Unknown Unknown Unknown dmol3.exe 000000000059E3F1 Unknown Unknown Unknown dmol3.exe 0000000001013730 Unknown Unknown Unknown dmol3.exe 00000000005C1FED Unknown Unknown Unknown dmol3.exe 0000000000568060 Unknown Unknown Unknown dmol3.exe 00000000004126C1 Unknown Unknown Unknown dmol3.exe 00000000004123FE Unknown Unknown Unknown libc.so.6 00007F6E71AF1505 Unknown Unknown Unknown dmol3.exe 0000000000412309 Unknown Unknown Unknown forrtl: severe (40): recursive I/O operation, unit 666, file unknown Image PC Routine Line Source liblib_NEGF.so 00007F562987750A Unknown Unknown Unknown dmol3.exe 0000000000417FF8 Unknown Unknown Unknown dmol3.exe 0000000001671559 Unknown Unknown Unknown libc.so.6 00007F562684A3B0 Unknown Unknown Unknown libpthread.so.0 00007F5626BF0EA0 Unknown Unknown Unknown liblib_NEGF.so 00007F562988CAE1 Unknown Unknown Unknown liblib_NEGF.so 00007F56298487A3 Unknown Unknown Unknown dmol3.exe 000000000041C035 Unknown Unknown Unknown dmol3.exe 00000000007E721F Unknown Unknown Unknown dmol3.exe 000000000100489B Unknown Unknown Unknown dmol3.exe 000000000059E3F1 Unknown Unknown Unknown dmol3.exe 0000000001013730 Unknown Unknown Unknown dmol3.exe 00000000005C1FED Unknown Unknown Unknown dmol3.exe 0000000000568060 Unknown Unknown Unknown dmol3.exe 00000000004126C1 Unknown Unknown Unknown dmol3.exe 00000000004123FE Unknown Unknown Unknown libc.so.6 00007F5626836505 Unknown Unknown Unknown dmol3.exe 0000000000412309 Unknown Unknown Unknown Errors from parallel task 2: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1022292 kB on current thread ... Calling mpi_abort ... Errors from parallel task 3: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1025020 kB on current thread ... Calling mpi_abort ... Errors from parallel task 4: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1027496 kB on current thread ... Calling mpi_abort ... Errors from parallel task 5: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart Peak memory usage: 1025088 kB on current thread ... Calling mpi_abort ... Errors from parallel task 6: Error: Small distance encountered in LST/QST interpolation Error: Please adjust the endpoints and restart |
回復(fù)此樓» 猜你喜歡
264求調(diào)劑
已經(jīng)有7人回復(fù)
-
085600 材料與化工 298
已經(jīng)有8人回復(fù)
-
266求調(diào)劑
已經(jīng)有5人回復(fù)
-
0854總分272
已經(jīng)有6人回復(fù)
-
EST拒稿重投
已經(jīng)有3人回復(fù)
-
歡迎采礦、地質(zhì)、巖土、計(jì)算機(jī)、人工智能等專業(yè)的同學(xué)報考
已經(jīng)有11人回復(fù)
-
0703化學(xué)學(xué)碩 288分
已經(jīng)有4人回復(fù)
-
接收調(diào)劑
已經(jīng)有23人回復(fù)
-
化學(xué) 0703求調(diào)劑 總分293 一志愿211
已經(jīng)有3人回復(fù)
-
304分材料專碩求調(diào)劑
已經(jīng)有5人回復(fù)
zmrright
金蟲 (著名寫手)
- 應(yīng)助: 49 (小學(xué)生)
- 金幣: 3459.8
- 散金: 706
- 紅花: 9
- 帖子: 1975
- 在線: 299.1小時
- 蟲號: 828781
- 注冊: 2009-08-16
- 性別: GG
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2022-05-14 10:54:34
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 魚雨語8 的主題更新
| 2 | 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] 復(fù)試調(diào)劑 +4 | 杰尼龜aaa 2026-03-03 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 環(huán)境工程學(xué)碩288求助調(diào)劑 +7 | 多吃億口芝士 2026-03-02 | 7/350 |
|
|
|
[考研] 化工專碩調(diào)劑 +4 | 利好利好. 2026-03-03 | 7/350 |
|
|
[考研] 一志愿華中科技大學(xué)，化學(xué)專業(yè)344分，求調(diào)劑 +6 | 邢xing1 2026-03-02 | 6/300 |
|
|
|
[考研]
材料270求調(diào)劑
 6+6
|
Eiiiio 2026-03-01 | 11/550 |
|
|
|
[考研] 一志愿中科大能動297求調(diào)劑，本科川大 +3 | 邵11 2026-03-03 | 3/150 |
|
|
|
[考研] 清華大學(xué) 材料與化工 353分求調(diào)劑 +5 | awaystay 2026-03-02 | 6/300 |
|
|
|
[考研] 調(diào)劑材料學(xué)碩 +4 | 詞凝Y 2026-03-02 | 4/200 |
|
|
|
[考研] 338求調(diào)劑 +5 | 18162027187 2026-03-02 | 6/300 |
|
|
|
[考研] 285求調(diào)劑 +9 | 滿頭大汗的學(xué)生 2026-02-28 | 9/450 |
|
|
|
[考研] 一志愿中石油（華東）本科齊魯工業(yè)大學(xué) +3 | 石能偉 2026-03-02 | 3/150 |
|
|
|
[考研] 一志愿東北大學(xué)材料專碩328，求調(diào)劑 +3 | shs1083 2026-03-02 | 3/150 |
|
|
|
[考研] 材料調(diào)劑 +6 | 愛擦汗的可樂冰 2026-02-28 | 7/350 |
|
|
|
[考研] 275求調(diào)劑 +3 | L-xin? 2026-03-01 | 6/300 |
|
|
|
[考研] 材料學(xué)調(diào)劑 +10 | 提神豆沙包 2026-02-28 | 12/600 |
|
|
|
[碩博家園] 博士自薦 +7 | 科研狗111 2026-02-26 | 11/550 |
|
|
|
[考研] 化工299分求調(diào)劑 一志愿985落榜 +5 | 嘻嘻(*^ω^*) 2026-03-01 | 5/250 |
|
|
|
[考研] 0856材料求調(diào)劑 +4 | 麻辣魷魚 2026-02-28 | 4/200 |
|
|
|
[考研] 304求調(diào)劑 +6 | 曼殊2266 2026-02-28 | 7/350 |
|
|
|
[考研] 317一志愿華南理工電氣工程求調(diào)劑 +6 | Soliloquy_Q 2026-02-28 | 11/550 |
|