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nnipp金虫 (小有名气)
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[求助]
CPMD出错原因
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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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nnipp
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5楼2011-11-04 17:38:25
ChemiAndy
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2楼2011-10-29 07:06:33
nnipp
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3楼2011-11-01 16:37:59
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nnipp4楼2011-11-02 05:02:53
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