Error: floating point exception
Ggaussian16を使って計算をしています。
Error: floating point exception, integer divide by zero
というエラーが出て計算(特にirc計算)が止まってしまうことが度々あります。
エラーの原因と対処法等あれば教えていただけないでしょうか？
このようなエラーが出てしまったinput fileは以下のようになります
%mem=128MW
%nprocshared=10
#p irc=(calcfc,tight,maxpoints=100,maxcycle=200,maxstep=10) use=l115 m062x/gen 6d pseudo=read scf=tight nosymm scrf=(iefpcm,solvent=thf) int=(grid=ultrafine)
title
(構造情報)
H Si 0
6-31G(d)
****
35 36 37 38 39 40 41 42 44 47 59 60 61 63 64 65 67 68 69 45
6-31G(d)
****
46 49 51 48 50
6-31+G(d)
****
K 0
lanl2dz
****
K 0
lanl2dz
ご返信ありがとうございます
質問に用いたIRC計算ですと以下のようなエラーメッセージになっております。
主にl1002やl702の時にエラーが起きていることが多いです。
(Enter /usr/appli/g16/c01/g16/l1002.exe)
Minotr: Closed shell wavefunction.
IDoAtm=11111111111111111111111111111111111111111111111111
IDoAtm=11111111111111111111111111111
NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)
Direct CPHF calculation.
Differentiating once with respect to nuclear coordinates.
Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
24950 words used for storage of precomputed grid.
Two-electron integral symmetry not used.
MDV= 268435456 using IRadAn= 1.
Solving linear equations simultaneously, MaxMat= 72.
FoF2E skips out because all densities are zero.
CalDSu exits because no D1Ps are significant.
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 30 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
There are 240 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.
237 vectors produced by pass 0 Test12= 6.79D-14 1.00D-09 XBig12= 1.65D-01 1.25D-01.
AX will form 30 AO Fock derivatives at one time.
237 vectors produced by pass 1 Test12= 6.79D-14 1.00D-09 XBig12= 8.62D-03 1.43D-02.
236 vectors produced by pass 2 Test12= 6.79D-14 1.00D-09 XBig12= 1.52D-04 1.71D-03.
234 vectors produced by pass 3 Test12= 6.79D-14 1.00D-09 XBig12= 1.05D-06 8.47D-05.
234 vectors produced by pass 4 Test12= 6.79D-14 1.00D-09 XBig12= 4.25D-09 4.52D-06.
234 vectors produced by pass 5 Test12= 6.79D-14 1.00D-09 XBig12= 1.24D-11 1.93D-07.
Error: floating point exception, integer divide by zero
rax 000000000003ffff, rbx 00007fffffff6948, rcx 0000000000000000
rdx 0000000000000000, rsp 00007fffffff67d0, rbp 00007fffffff6830
rsi 00007fffffff6700, rdi 0000000000000004, r8 0000000000000000
r9 000000000000020f, r10 00002aaaab5821c0, r11 0000000000000206
r12 00007fffffff6968, r13 0000000000000001, r14 00007fffffff6958
r15 00007fffffff6950
/lib64/libpthread.so.0(+0xf630) [0x2aaaaafe5630]
/usr/appli/g16/c01/g16/l1002.exe() [0x5b785c]
/usr/appli/g16/c01/g16/l1002.exe() [0x5198f1]
/usr/appli/g16/c01/g16/l1002.exe() [0x5d0048]
/usr/appli/g16/c01/g16/l1002.exe() [0x585ddd]
/usr/appli/g16/c01/g16/l1002.exe() [0x4f4d59]
/usr/appli/g16/c01/g16/l1002.exe() [0x41e3a1]
/usr/appli/g16/c01/g16/l1002.exe() [0x41259b]
/usr/appli/g16/c01/g16/l1002.exe() [0x4124a4]
/lib64/libc.so.6(__libc_start_main+0xf5) [0x2aaaab516545]
/usr/appli/g16/c01/g16/l1002.exe() [0x40cbe9]
