24小时热门版块排行榜

返回列表

紫石婴宁

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 2334.8
散金: 8
帖子: 70
在线: 76.1小时
虫号: 822773
注册: 2009-08-05
性别: GG
专业: 能源化工

[求助] 关于dmol3中的TS search任务失败--求高手指点

我在用dmol3模块中的TS search进行过渡态搜索时，有一个搜索任务失败，不知道是什么原因，请高手指点一二，不胜感激。outmol文件的一些内容如下，其他的信息我不知道该加什么，如果需要的话在帖子中提出来我会加上去的。PS：outmol文件里的这些东西说明了什么？
Prot -  All Intra-node communication is: SHM

Checked out license feature: MS_dmol_MP [for msi] (1 copy)

Checked out license feature: MS_dsolid_MP [for msi] (1 copy)

forrtl: severe (64): input conversion error, unit 26, file /tmp/d72423031718/F_flat_re-F_flat_mid1.grad
Image             PC             Routine          Line       Source
dmol3_mpi.exe    0000000001174D41  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000001173D15  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000010C552A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000106FEA5  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000106F69A  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000109DED6  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000109B2E7  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000004410F2  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000004D2D73  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000834BB9  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000004D4B37  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000004B87AF  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000004107EB  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041056C  Unknown             Unknown  Unknown
libc.so.6       000000330FE1C3FB  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041049A  Unknown             Unknown  Unknown
MPI Application rank 1 exited before MPI_Finalize() with status 64

DMol3.pl message: DMol3 job finished in 23 hr 22 min 33 sec.

回复此楼