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杨寻

铁杆木虫 (著名写手)

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专业: 凝聚态物性 II ：电子结构

[求助] dmol3 计算出错？请大家帮助，谢谢。。

DATE:    Sep  6 21:15:45 2012

This run uses 12 processors

Message: License checkout of MS_dmol successful

Basis set is read from file:
/public/home/bFlying/Accelrys/MaterialsStudio6.0/share/Resources/Quantum/DMol3/BASFILE_v3.5

parallel run with  12 processors

no INCOOR file: try ZMAT
no ZMAT file: try CAR
ntegration 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    49120 589464    692.000216

vxcg/d_diis workspace has max memory requirements    341.7 MB

real array elements, matrices vectors etc:    173.0 MB
integer arrays                         :    10.0 MB
min recommended for all-incl workspace :    341.7 MB
Total memory allocated for arrays       :    341.7 MB
1  5.000 start spin density on Mn( 1), L= 2 M_s=  5.0
2  5.000 start spin density on Mn( 2), L= 2 M_s=  5.0
3  4.000 start spin density on Mn( 3), L= 2 M_s=  4.0
71  5.000 start spin density on Mn(  71), L= 2 M_s=  5.0
72  5.000 start spin density on Mn(  72), L= 2 M_s=  5.0
73  4.000 start spin density on Mn(  73), L= 2 M_s=  4.0

Message: Generating Coulomb integrals
***** Error *****
line number:       1255
  routine: AllocateMesh2Lm
Checked out license feature: MS_dmol_site [for msi] (2 copies)

rank 11 in job 1  node54_34890 caused collective abort of all ranks
  exit status of rank 11: return code 1

DMol3.pl message: DMol3 job finished in 0 hr 0 min 7 sec.

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