Gaussian常见简单报错及解决方法
- （行文为通览而使用了不同顺序，仅为解决某具体问题应用 Ctrl+F 关键词检索，定位至相应段落）：
· Severe Error Message # 2070 (Windows)
· segmentation violation/segmentation fault (Linux)
· “量子化学问题”报错：
· L1 ，ntrex1
· L1 ，Illegal IType or MSType generated by parse.
· L1 ，QPErr --- A syntax error was detected in the input line.
· L101，End of file in ZSymb.
· L101，WANTED A XXX AS INPUT. FOUND AN XXX AS INPUT.
· L101，Input Error Input Error Input Error Input Error Input Error Input Error
· L103，Error in internal coordinate system
· L103，Linear angle in Bend; Linear angle in Tors
· L103，FormBX had a problem
· L103，NRF ne Abs NRFX
· L103，New curvilinear step not converged. Error imposing constraints.
· L114，ERROR IN INITNF. NUMBER OF VARIABLES ( 0) INCORRECT (SHOULD BE BETWEEN 1 AND 50)
· L202，Problem with the distance matrix.
· L202，Atoms too close.
· L123，Max corrector steps exceded
· L123，GS2 Optimization Failure.
· L123，GetHes: LRWHes > LHess!
· L202，Atoms too close.
· L301，The combination of multiplicity X and XXX electrons is impossible.
· L301，End of file reading basis center.
· L301，EOF while reading ECP pointer card.
· L301，No solvent atoms in DisRep.
· L301，Atomic number out of range for XXX basis set.
· L301，R6DS8: Unable to choose the S8 parameter
· L301，R6DRCv: No RCov radius available for IA=XX
· L301，R6DC6: No C6 coefficient available for IA=XX
· L502，Convergence failure
· L502，Inaccurate quadrature in CalDSu.
· L502，Inv3 failed in PCMMkU
· L508，Convergence failure
· L508，Inv3 failed in PCMMkU
· L602，GetVDW: no radius for atom XX atomic number XX.
· L801，Excessive mixing of core and valence orbitals.
· L801, Fatal Problem: The smallest alpha delta epsilon is XXXXXX
· L913，*MAX. CYCLES*
· L914，XXXXXX words are not enough for AIAXAO.
· L1002，Inaccurate quadrature in CalDSu.
· L1002，No func 3rd derivs with XXX.
· L1002，NIJ > Max2 in MMCore.
· L1002，XXXXXX words are not enough for AIAXAO.
· L9999，Optimization stopped.
· “计算机问题”报错
· （CPU）Error: illegal instruction, illegal opcode
· （文件）Internal input file was deleted!
· （文件）open-new-file
· （权限）Error Message # 2066. Can't create file Temp input file 'gxx.inp'
· （硬盘）Erroneous write
· （硬盘）g_write
· （内存）needs more words of memory
· （内存）Not enough memory to run at all
· （内存）Out-of-memory error in routine XXX
· （内存）galloc: could not allocate memory.
· 疑难杂症
· NtrErr Called from XXXXXX.
· Gaussian Bug 的“样式”及发现Bug后的可能做法
· 已知的、可能为Bug的报错
L103，Bad arguments to LAPack or BLAS routine.
L401，Diagonalization in DiagDN via DSPEV failed.
L906，Internal consistency failure #1 in GetIJB.
L914，Unable to match L and R vectors in BiOrth
L1002，NIJ > Max2 in MMCore.
L1014，Tx not orthogonal to T
- 无报错的异常情况
· IRC提前停止或折返
· 优化后的结构有一个或几个小虚频
· G09 Windows 在 L1.exe 左右无报错退出
· GaussView观看结构有异常的成键、断键
· GaussView 中显示的 IRC 在零点附近出现异常的低能点
- 不是报错、但常被误以为报错的语句
· Warning!!: The largest alpha MO coefficient is...
· Warning!!: The smallest alpha delta epsilon is...
· Error on total polarization charges
· This type of calculation cannot be archived.
· No special actions if energy rises.
· DIIS: error · End of XXXXXX F.D. properties file XXX does not exist.
- 其他常见问题
· GaussView 打开 chk 或 fchk 文件报错 Missing or bad data: Alpha Orbital Energies
· “这种计算大约需多长时间？”
· 如何通过柔性扫描产生较好的过渡态初猜
· 如何在量化计算中设定原子/片段的电荷
· 如何计算 Activation Strain (Distortion-Interaction) Energy
Gaussian 09: segmentation violation
Published July 18, 2013
Gaussian sometimes gives error messages, that merely transport the information that something went terribly wrong. Of course, there is practically no hint on what Gaussian was trying to do at this point.
On this page, I list the complete error messages and the corresponding solutions that worked for me in some cases.
Invalid CHK file
In case you get something along the lines of
Bad file opened by FileIO: Unit=2 I= 2 FPrev=40960 FCur= 0.
FileIO: IOper= 9 IFilNo(1)= 2 Len= 0 IPos= 0 Q= 135419884
dumping /fiocom/, unit = 1 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 20480
End 65536
End1 65536
Wr Pntr 20480
Rd Pntr 20480
Length 45056
Error termination in NtrErr:
NtrErr Called from FileIO.
Error: segmentation violation
eax 00000000, ebx 000017f1, ecx 0000000b
edx 00000029, esp ffec1404, ebp 0000000b
esi 00000000, edi 00000002
0 0x55573425
Segmentation fault
but other calculations with Gaussian are running smoothly, it may be due to an incompatible checkpoint (extension: chk) file. If you transfer data in this binary format between machines, this may fail silently. But there is a way how to do it in the manual: “Use formchk on the originating computer and unfchk on the target computer to create a binary checkpoint file.”
Need more memory
Error: segmentation violation, address not mapped to object eax 0000c350, ebx 0000186a, ecx 0000186a edx 29256944, esp ffcd7a48, ebp ffcd7a78 esi fffb49ec, edi 29256944 0 0x8080d38 1 0x804b53a 2 0x804a2f8 3 0x804a24d + 0x804a24d 4 0x555deca6 5 0x804a141 + 0x804a141 Aborted
Gaussian is trying to tell you that there is not enough memory available.
Send more disks
G2DrvN: will do 26 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist.
Most likely, the read-write file (*.rwf in Gaussian’s scratch directory) eats up the available disk space. Even for small systems, some tasks like frequency analysis can require significant amounts of some 50 GB.