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nnipp

金虫 (小有名气)

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性别: GG
专业: 理论和计算化学

[求助] CPMD出错原因

想学动力学计算,弱弱的做了一个CPMD模型出错了，麻烦各位大虾看看是什么原因。先谢谢各位。

输入文件：
&CPMD
  OPTIMIZE WAVEFUNCTION
  CONVERGENCE ORBITALS
1.0e-6
  MAXSTEP
  2000
&END

&DFT
  FUNCTIONAL BLYP
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  20.022 0.9938568  0.6684147  0  0  0
  CUTOFF
  280.0
&END

&ATOMS
*Si_MT_BLYP KLEINMAN-BYLANDER
LMAX=P
坐标

&END

输出
PROGRAM CPMD STARTED AT: Fri Oct 28 17:26:14 2011

            ******  ****** ****  ****  ******
            *******  ******* **********  *******
         ***    ** ***  ** **** **  ** ***
         **       ** ***  **  **  **  ** **
         **       ******* **    **  ** **
         ***    ****** **    **  ** ***
            *******  **       **    **  *******
            ******  **       **    **  ******

                        VERSION 3.11.1

                        COPYRIGHT
                  IBM RESEARCH DIVISION
            MPI FESTKOERPERFORSCHUNG STUTTGART

                     The CPMD consortium
                  WWW: http://www.cpmd.org
               Mailinglist: cpmd-list@cpmd.org
                  E-mail: cpmd@cpmd.org

               ***  Jun 18 2009 -- 14:20:56  ***

THE INPUT FILE IS:                                        inp1
THIS JOB RUNS ON:                                     cb050102
THE CURRENT DIRECTORY IS:
                     /001
THE TEMPORARY DIRECTORY IS:
                     /001
THE PROCESS ID IS:                                        11430

SINGLE POINT DENSITY OPTIMIZATION

PATH TO THE RESTART FILES:                                  ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS:                            2000 STEPS
PRINT INTERMEDIATE RESULTS EVERY                   10001 STEPS
STORE INTERMEDIATE RESULTS EVERY                   10001 STEPS
NUMBER OF DISTINCT RESTART FILES:                            1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS:                            400.0000
TIME STEP FOR ELECTRONS:                               5.0000
TIME STEP FOR IONS:                                     5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-06
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS                         0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                10
STEPS UNTIL DIIS RESET ON POOR PROGRESS:                   10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS:                               5000

EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE:                      SLATER (ALPHA = 0.66667)
LDA CORRELATION:                            LEE, YANG & PARR
   [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD:                               1.00000E-08
EXCHANGE ENERGY
   [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
   PARAMETER BETA:                                  0.004200
CORRELATION ENERGY
   [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]

***    DETSP| SIZE OF THE PROGRAM IS 16164/ 149504 kBYTES ***
  RECPNEW| ECPFILE NOT FOUND
Si_MT_BLYP



PROGRAM STOPS IN SUBROUTINE RECPNEW| [PROC= 0]
rank 0 in job 1  cb050102_41204 caused collective abort of all ranks
  exit status of rank 0: killed by signal 9
Job  /home_soft/soft/lsf705/7.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper cpmd.x inp1

TID HOST_NAME COMMAND_LINE          STATUS          TERMINATION_TIME
===== ========== ================  =======================  ===================
00000 cb050209 cpmd.x inp1    Exit (status unknown)
00001 cb050209 cpmd.x inp1    Exit (status unknown)
00002 cb050209 cpmd.x inp1    Exit (status unknown)
00003 cb050209 cpmd.x inp1    Exit (status unknown)
00004 cb050209 cpmd.x inp1    Exit (status unknown)
00005 cb050209 cpmd.x inp1    Exit (status unknown)
00006 cb050209 cpmd.x inp1    Exit (status unknown)
00007 cb050209 cpmd.x inp1    Exit (status unknown)
00008 cb020413 cpmd.x inp1    Exit (status unknown)
00009 cb020413 cpmd.x inp1    Exit (status unknown)
00010 cb020413 cpmd.x inp1    Exit (status unknown)
00011 cb020413 cpmd.x inp1    Exit (status unknown)
00012 cb020413 cpmd.x inp1    Exit (status unknown)
00013 cb020413 cpmd.x inp1    Exit (status unknown)
00014 cb020413 cpmd.x inp1    Exit (status unknown)
00015 cb020413 cpmd.x inp1    Exit (status unknown)
00016 cb030110 cpmd.x inp1    Exit (status unknown)
00017 cb030110 cpmd.x inp1    Exit (status unknown)
00018 cb030110 cpmd.x inp1    Exit (status unknown)
00019 cb030110 cpmd.x inp1    Exit (status unknown)
00020 cb030110 cpmd.x inp1    Exit (status unknown)
00021 cb030110 cpmd.x inp1    Exit (status unknown)
00022 cb030110 cpmd.x inp1    Exit (status unknown)
00023 cb030110 cpmd.x inp1    Exit (status unknown)
00024 cb030314 cpmd.x inp1    Exit (status unknown)
00025 cb030314 cpmd.x inp1    Exit (status unknown)
00026 cb030314 cpmd.x inp1    Exit (status unknown)
00027 cb030314 cpmd.x inp1    Exit (status unknown)
00028 cb030314 cpmd.x inp1    Exit (status unknown)
00029 cb030314 cpmd.x inp1    Exit (status unknown)
00030 cb030314 cpmd.x inp1    Exit (status unknown)
00031 cb030314 cpmd.x inp1    Exit (status unknown)
00032 cb030404 cpmd.x inp1    Exit (status unknown)
00033 cb030404 cpmd.x inp1    Exit (status unknown)
00034 cb030404 cpmd.x inp1    Exit (status unknown)
00035 cb030404 cpmd.x inp1    Exit (status unknown)
00036 cb030404 cpmd.x inp1    Exit (status unknown)
00037 cb030404 cpmd.x inp1    Exit (status unknown)
00038 cb030404 cpmd.x inp1    Exit (status unknown)
00039 cb030404 cpmd.x inp1    Exit (status unknown)
00040 cb020113 cpmd.x inp1    Exit (status unknown)
00041 cb020113 cpmd.x inp1    Exit (status unknown)
00042 cb020113 cpmd.x inp1    Exit (status unknown)
00043 cb020113 cpmd.x inp1    Exit (status unknown)
00044 cb020113 cpmd.x inp1    Exit (status unknown)
00045 cb020113 cpmd.x inp1    Exit (status unknown)
00046 cb020113 cpmd.x inp1    Exit (status unknown)
00047 cb020113 cpmd.x inp1    Exit (status unknown)
00048 cb020107 cpmd.x inp1    Exit (status unknown)
00049 cb020107 cpmd.x inp1    Exit (status unknown)
00050 cb020107 cpmd.x inp1    Exit (status unknown)
00051 cb020107 cpmd.x inp1    Exit (status unknown)
00052 cb020107 cpmd.x inp1    Exit (status unknown)
00053 cb020107 cpmd.x inp1    Exit (status unknown)
00054 cb020107 cpmd.x inp1    Exit (status unknown)
00055 cb020107 cpmd.x inp1    Exit (status unknown)
00056 cb050102 cpmd.x inp1    Exit (status unknown)
00057 cb050102 cpmd.x inp1    Exit (status unknown)
00058 cb050102 cpmd.x inp1    Exit (status unknown)
00059 cb050102 cpmd.x inp1    Exit (status unknown)
00060 cb050102 cpmd.x inp1    Exit (status unknown)
00061 cb050102 cpmd.x inp1    Exit (status unknown)
00062 cb050102 cpmd.x inp1    Exit (status unknown)
00063 cb050102 cpmd.x inp1    Exit (status unknown)
Total cpucount is:64
Total runtime is:0d0h2m43s.

[ Last edited by nnipp on 2011-10-28 at 17:54 ]

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功不唐捐

1楼 2011-10-28 17:53:28

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

nnipp

金虫 (小有名气)

应助: 3 (幼儿园)
金币: 1003.5
散金: 16
红花: 3
帖子: 172
在线: 234.5小时
虫号: 376554
注册: 2007-05-19
性别: GG
专业: 理论和计算化学

引用回帖:

7楼: Originally posted by ChemiAndy at 2011-11-04 23:21:20:
MT, Martin Troulie提出的正则模赝势。所谓模守恒，即“满足赝势电子密度的积分=赝势所包含电子总数”这一限制，norm conserved。关于超软，模守恒，超硬等各种赝势如何选择，请查阅CPMD手册后面的FAQ,其中一个问 ...

非常感谢大虾