xiapin 发表于 2021-10-15 15:06 谢谢你，我是直接上传的文件，没有压缩，看了一下，.cell文件也都在，可能是其他的问题，我再找找 |
玉不琢不成器 发表于 2021-10-15 11:35 我上午就想找到原因来着，有点忘了，之前的文件也删了。不知道你是在哪提交任务的，需要注意的是，其中.cell文件是个隐藏文件，MS生成之后我往超算上传了压缩包。 |
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| + 1 | 谢谢 |
xiapin 发表于 2021-10-15 11:07 那能问一下吗，你的是什么问题造成的？突然可以算了嘛，还是是输入文件少放了或者结果不合理？想借鉴一下你的经验，谢谢 |
玉不琢不成器 发表于 2021-10-14 08:56 我在超算能正常算了，你看看是不是输入文件少放了或者结构合不合理。我刚开始用CASTEP,一起交流下。 |
微信图片_20211015110349.png (10.89 KB, 下载次数 Times of downloads: 40)
| 参与人数Participants 1 | eV +1 | 收起 理由Reason |
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| + 1 | 谢谢 |
xiapin 发表于 2021-10-13 14:31 好的好的，谢谢你的回复，我也试试 |
sobereva 发表于 2021-10-13 02:16 好的，谢谢老师的建议，我尝试一下 |
sobereva 发表于 2021-10-11 22:32 老师，您好，谢谢您的回复，末尾处的报错信息就是这个，希望得到您的帮助，谢谢老师！ Parallel strategy changed for perturbation using 1 k-points Data is distributed by G-vector(64-way) and k-point(1-way) and band(1-way) +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Baseline code, static data and system overhead 858.0 MB 0.0 MB | | BLAS internal memory storage 0.0 MB 0.0 MB | | Model and support data 55.2 MB 0.0 MB | | Finite displacement phonon requirements 44.8 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 958.0 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Writing analysis data to NiCoPS-1_PhonDOS.castep_bin Writing model to NiCoPS-1_PhonDOS.check Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libDFTD.so 00002ABC4C9D9DA5 Unknown Unknown Unknown libDFTD.so 00002ABC4C9D7B67 Unknown Unknown Unknown castepexe.exe 000000000047B0B2 Unknown Unknown Unknown castepexe.exe 000000000047AF06 Unknown Unknown Unknown castepexe.exe 000000000045F68D Unknown Unknown Unknown castepexe.exe 000000000044DB7D Unknown Unknown Unknown libpthread.so.0 00002ABC4E7166D0 Unknown Unknown Unknown castepexe.exe 000000000181856B Unknown Unknown Unknown castepexe.exe 00000000018128A8 Unknown Unknown Unknown castepexe.exe 0000000002C96294 Unknown Unknown Unknown castepexe.exe 0000000002B74C4B Unknown Unknown Unknown castepexe.exe 00000000004AD4E6 Unknown Unknown Unknown castepexe.exe 000000000044DA1E Unknown Unknown Unknown libc.so.6 00002ABC4E945445 Unknown Unknown Unknown castepexe.exe 000000000044D929 Unknown Unknown Unknown Last known process information: =============================== Name: castepexe.exe Umask: 0022 State: R (running) Tgid: 56133 Ngid: 0 Pid: 56133 PPid: 56129 TracerPid: 0 Uid: 1717 1717 1717 1717 Gid: 544 544 544 544 FDSize: 64 Groups: 544 VmPeak: 1244088 kB VmSize: 1171120 kB VmLck: 0 kB VmPin: 0 kB VmHWM: 382728 kB VmRSS: 382728 kB RssAnon: 176932 kB RssFile: 15688 kB RssShmem: 190108 kB VmData: 192768 kB VmStk: 2560 kB VmExe: 126284 kB VmLib: 16336 kB VmPTE: 1972 kB VmSwap: 0 kB Threads: 1 SigQ: 0/385573 SigPnd: 0000000000000000 ShdPnd: 0000000000000000 SigBlk: 0000000000000000 SigIgn: 0000000000100001 SigCgt: 00000001800046ae CapInh: 0000000000000000 CapPrm: 0000000000000000 CapEff: 0000000000000000 CapBnd: 0000001fffffffff CapAmb: 0000000000000000 Seccomp: 0 SpeculationStoreBypass: not vulnerable Cpus_allowed: 00000000,00000001 Cpus_allowed_list: 0 Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000001 Mems_allowed_list: 0 voluntary_ctxt_switches: 475 nonvoluntary_ctxt_switches: 9062 |
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