24小时热门版块排行榜

返回列表

xx4751

铜虫 (正式写手)

应助: 1 (幼儿园)
金币: 440.1
红花: 3
帖子: 307
在线: 228.6小时
虫号: 1393264
注册: 2011-09-07
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] MS DMOL3模块计算报错

===============================================================
   Materials Studio DMol^3 version 5.0
   compiled on Oct 22 2009 01:13:09
   ===============================================================

   ===============================================================
   Density Functional Theory Electronic Structure Program
   Copyright (c) 2009, Accelrys Inc. All rights reserved.
   Cite work using this program as:
   B. Delley, J. Chem. Phys. 92,  508  (1990).
   B. Delley, J. Chem. Phys. 113, 7756 (2000).
   DMol^3 is available as part of Materials Studio.
   ===============================================================

DATE:    May 16 15:45:02 2012

This run uses 2 processors

Signal Caught:          15
libibverbs: Warning: RLIMIT_MEMLOCK is 32768 bytes.
This will severely limit memory registrations.
HP-MPI licensed for Accelrys.
Host 0 -- ip 1.0.0.4 -- ranks 0 - 1

host | 0
======|======
0 : SHM

Prot -  All Intra-node communication is: SHM

mkdir: 无法创建目录 “/usr/tem”: 权限不够
/bin/cp: 目标 “/usr/tem/d253311051615” 不是目录
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 91, file /usr/tem/d253311051615/reactant_opt.summ
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    0000000001084480  Unknown             Unknown  Unknown
dmol3_mpi.exe    0000000000412B72  Unknown             Unknown  Unknown
dmol3_mpi.exe    00000000004105FE  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041056C  Unknown             Unknown  Unknown
libc.so.6       000000314541D8B4  Unknown             Unknown  Unknown
dmol3_mpi.exe    000000000041049A  Unknown             Unknown  Unknown
MPI Application rank 1 exited before MPI_Finalize() with status 29

DMol3.pl message: DMol3 job finished in
是什么原因，如何处理

回复此楼