Multiwfn forum

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Defensive compilation of O1.f90

Dear Tian Lu,

As I can see, O1.f90 has defensive compilation due to a possible compiler bug. How can I repeat your observation of zero or NaN?

Best regards,
Igor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Defensive compilation of O1.f90

Dear Igor,

In Makefile, if "OPT1 = -O1" is replaced with "OPT1 = -O2", then after loading a wavefunction file and then run
200
11
1
The result will be mostly zero or NaN, for example: (The ifort version is 19.0.1.144)

 Multiwfn -- A Multifunctional Wavefunction Analyzer
 Version 3.8(dev), release date: 2022-May-9
 Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
 Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
          Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
 See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
 Multiwfn official website: http://www.shanxitv.org/multiwfn
 Multiwfn English forum: http://www.shanxitv.org/wfnbbs
 Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

 ( Number of parallel threads:   4  Current date: 2022-05-13  Time: 00:35:51 )
 
 Please wait...
 
 Total energy:   -2611.994301127532 Hartree,   Virial ratio:  1.99994135
 Total/Alpha/Beta electrons:     44.0000     22.0000     22.0000
 Net charge:     0.00000    Expected multiplicity:    1
 The number of orbitals:    22,  Atoms:      5,  GTFs:    145
 This is a restricted closed-shell single-determinant wavefunction
 Title line of this file:  opt hf/6-311+g(d) 10f 6d out=wfn

 Loaded CH3Br.wfn successfully!
 
 Formula: H3 C1 Br1 
 Molecule weight:        94.93809 Da
 Point group: C3v
 
 "q": Exit program gracefully          "r": Load a new file
                    ************ Main function menu ************
 0 Show molecular structure and view orbitals
 1 Output all properties at a point       2 Topology analysis
 3 Output and plot specific property in a line
 4 Output and plot specific property in a plane
 5 Output and plot specific property within a spatial region (calc. grid data)
 6 Check & modify wavefunction
 7 Population analysis and calculation of atomic charges
 8 Orbital composition analysis           9 Bond order analysis
 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
 12 Quantitative analysis of molecular surface
 13 Process grid data (No grid data is presented currently)
 14 Adaptive natural density partitioning (AdNDP) analysis
 15 Fuzzy atomic space analysis
 16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
 17 Basin analysis                       18 Electron excitation analysis
 19 Orbital localization analysis        20 Visual study of weak interaction
 21 Energy decomposition analysis        22 Conceptual DFT (CDFT) analysis
 23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
 25 Electron delocalization and aromaticity analyses
 100 Other functions (Part 1)            200 Other functions (Part 2)
 300 Other functions (Part 3)
200
 
               ============ Other functions (Part 2) ============
 0 Return
 1 Calculate core-valence bifurcation (CVB) index and related quantities
 2 Calculate atomic and bond dipole moments in Hilbert space
 3 Generate cube file for multiple orbital wavefunctions
 4 Generate iso-chemical shielding surfaces (ICSS) and related quantities
 5 Plot radial distribution function for a real space function
 6 Analyze correspondence between orbitals in two wavefunctions
 7 Parse output of (hyper)polarizability task of Gaussian
 8 Study (hyper)polarizability by sum-over-states (SOS) method
 9 Calculate average bond length and average coordinate number
 10 Output various kinds of integral between orbitals
 11 Calculate center, first/second moments and radius of gyration of a function
 12 Calculate energy index (EI) or bond polarity index (BPI)
 13 Evaluate orbital contributions to density difference or other grid data
 14 Domain analysis (Obtaining properties within isosurfaces of a function)
 15 Calculate electron correlation index (PCCP, 18, 24015)
 16 Generate natural orbitals based on the density matrix in .fch/.fchk file
 17 Calculate Coulomb and exchange integrals between two orbitals
 18 Calculate bond length/order alternation (BLA/BOA)
 20 Bond order density (BOD) and natural adaptive orbital (NAdO) analyses
11
 
 0 Return
 1 Calculate various quantities of the selected function
 2 Calculate center and integral of the selected function
 3 Select the function to be studied, current:    1
 4 Set the center for option 1, current:    0.00000    0.00000    0.00000 Ang
 5 Calculate center and integral of the absolute of the selected function
1
 Radial points:   75    Angular points:  434   Total:     32550 per center
 Processing center     1(C )   /     5
 Processing center     2(H )   /     5
 Processing center     3(H )   /     5
 Processing center     4(H )   /     5
 Processing center     5(Br)   /     5
 Calculation took up wall clock time         0 s

 Note: All data shown below are in a.u.

 Integral over whole space:  0.00000000E+00

 The first moment:
 X=   0.00000000E+00   Y=   0.00000000E+00   Z=   0.00000000E+00
 Norm=   0.00000000E+00

 The second moment:
 XX=  0.00000000E+00   XY=  0.00000000E+00   XZ=  0.00000000E+00
 YX=  0.00000000E+00   YY=  0.00000000E+00   YZ=  0.00000000E+00
 ZX=  0.00000000E+00   ZY=  0.00000000E+00   ZZ=  0.00000000E+00
 Eigenvalues:  0.00000000E+00  0.00000000E+00  0.00000000E+00
 Sum of eigenvalues (trace of the second moment tensor):  0.00000000E+00
 Anisotropy:  0.00000000E+00

 Radius of gyration:             NaN

 Spatial extent of the function <r^2>:        0.000000
 
 The quadrupole moment of nuclear charges:
 XX=      5.62036577   XY=      0.00000000   XZ=      0.00000000
 YX=      0.00000000   YY=      5.62036573   YZ=      0.00000000
 ZX=      0.00000000   ZY=      0.00000000   ZZ=    108.86830814
 
 The quadrupole moment of the system:
 XX=      5.62036577   XY=      0.00000000   XZ=      0.00000000
 YX=      0.00000000   YY=      5.62036573   YZ=      0.00000000
 ZX=      0.00000000   ZY=      0.00000000   ZZ=    108.86830814
 

The result is normal if using -O1 in Linux or use -O2 in Windows for compiling O1.f90:

Integral over whole space:  4.39999897E+01

The first moment:
X=  -8.88178420E-15   Y=  -6.86588534E-06   Z=   8.96717848E-01
Norm=   8.04102898E-01

The second moment:
XX=  2.50666385E+01   XY=  7.32920669E-15   XZ= -1.50990331E-14
YX=  7.32920669E-15   YY=  2.50666353E+01   YZ=  1.39406886E-05
ZX= -1.50990331E-14   ZY=  1.39406886E-05   ZZ=  1.25287900E+02
Eigenvalues:  2.50666353E+01  2.50666385E+01  1.25287900E+02
Sum of eigenvalues (trace of the second moment tensor):  1.75421173E+02
Anisotropy:  1.00221263E+02

Radius of gyration:  1.99670874E+00

Spatial extent of the function <r^2>:      175.421173

The quadrupole moment of nuclear charges:
XX=      5.62036577   XY=      0.00000000   XZ=      0.00000000
YX=      0.00000000   YY=      5.62036573   YZ=      0.00000000
ZX=      0.00000000   ZY=      0.00000000   ZZ=    108.86830814

The quadrupole moment of the system:
XX=    -19.44627278   XY=     -0.00000000   XZ=      0.00000000
YX=     -0.00000000   YY=    -19.44626957   YZ=     -0.00000000
ZX=      0.00000000   ZY=     -0.00000000   ZZ=    -16.41959138

The reason is unclear to me.

Best regards,

Tian

i.s.ger

Member

Registered: 2020-12-01

Posts: 55

Re: Defensive compilation of O1.f90

Dear Tian Lu,

I found the problem that tmpval is over-optimized. Here, these is a patch that fixes this problem: 0001-Remove-defensive-compilation.patch.txt

Sorry for my a little explicit code-style :-)
I OMP-parallelized the problem cycle and the problem is gone away :-)

Best regards,
Igor

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Defensive compilation of O1.f90

Dear Igor,

Thank you very much for your modification, now this subroutine runs normally under Linux with -O2. I have applied the patch to official source code in the new version updated today. Although O1.f90 is empty now, considering that in the future it may still be used, I didn't delete it.

Best regards,

Tian