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MS6.0中DMOL3计算问题 已有1人参与
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体系中含有244个我原子，运用DOML3进行能量计算，计算刚开始没一会而就开始自动停止提醒错误，电脑运行内存4G。 下面是从outmol中复制出来的请各位大神指教？ Integration in 3d (fixed mesh): ipa= 6 f3= F npri,iomax,iomin, thres, rmaxp, sp 0 6 1 0.00001 12.00 1.20 Integration points, checksum 0 1004444 1004444 1458.005179 p_diis workspace has max memory requirements 527.0 MB matrix diagonalization has max memory requirements 594.2 MB 91.1 61.3 441.8 population matrix assembly has max memory requirements 571.6 MB 91.1 61.3 419.2 real array elements, matrices vectors etc: 452.0 MB integer arrays : 25.3 MB min recommended for all-incl workspace : 454.7 MB Total memory allocated for arrays : 594.3 MB disk space needed for TPSMX (r) 149.8 MB per k-point ( 72) for TPVEC 86.4 MB Total disk space needed for TPVEC 6.22 GB Warning: taking last occupied orbital of first atom to start spin density! Default spin density on atom Mg( 1), L= 0 was used on start: M_s= 1.0 Warning: start spin density on closed shell atom Mg( 1), L= 0 M_s= 1.0 Message: DMol3 job failed Error: DMol3 exiting Error: writing 81963gai.tpvec file at k= 32 DMol3.pl message: DMol3 job finished in 2 hr 18 min 54 sec. 发自小木虫Android客户端 |
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2楼2021-12-21 14:00:07