Dear all,
I am trying to run the test of QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp,
but an Error message appeared immediately after starting this calculation:
*forrtl: severe (174): SIGSEGV, segmentation fault occurred*
*Image PC Routine Line Source*
*cp2k.popt 00000000076355A1 Unknown Unknown
Unknown*
*cp2k.popt 0000000007633CF7 Unknown Unknown
Unknown*
*cp2k.popt 00000000075EF624 Unknown Unknown
Unknown*
*cp2k.popt 00000000075EF436 Unknown Unknown
Unknown*
*cp2k.popt 000000000759E2FF Unknown Unknown
Unknown*
*cp2k.popt 00000000075A561D Unknown Unknown
Unknown*
*libpthread.so.0 00007F7F9B26E100 Unknown Unknown
Unknown*
*cp2k.popt 000000000132A4BE Unknown Unknown
Unknown*
*cp2k.popt 000000000084877E Unknown Unknown
Unknown*
*cp2k.popt 0000000000843CA5 Unknown Unknown
Unknown*
*cp2k.popt 0000000000A33524 Unknown Unknown
Unknown*
*cp2k.popt 0000000000A31563 Unknown Unknown
Unknown*
*cp2k.popt 00000000009A9289 Unknown Unknown
Unknown*
*cp2k.popt 00000000016F6EB8 Unknown Unknown
Unknown*
*cp2k.popt 00000000016F5619 Unknown Unknown
Unknown*
*cp2k.popt 0000000000E16383 Unknown Unknown
Unknown*
*cp2k.popt 000000000041326D Unknown Unknown
Unknown*
*cp2k.popt 00000000004085B2 Unknown Unknown
Unknown*
*cp2k.popt 0000000000407B1E Unknown Unknown
Unknown*
*libc.so.6 00007F7F99A94B15 Unknown Unknown
Unknown*
*cp2k.popt 0000000000407A29 Unknown Unknown
Unknown*
If the section of *ADMM* and* AUX_FIT_BASIS_SET* is removed, then the test
will run without error occurred.
Can anyone tell me how to solve this proplem ? Thanks !
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170518/68aedabc/attachment.htm>
-------------- next part --------------
DBCSR| Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2017-05-18 23:45:12.160
***** ** *** *** ** PROGRAM STARTED ON node02
** **** ****** PROGRAM STARTED BY cp2k
***** ** ** ** ** PROGRAM PROCESS ID 32714
**** ** ******* ** PROGRAM STARTED IN /home/cp2k/tests/QS/regtest-hfx-wfn-f
itting
CP2K| version string: CP2K version 5.0 (Development Version)
CP2K| source code revision number:
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libderiv_ma
CP2K| x_am1=5 libint_max_am=6
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu May 18 23:13:40 CST 2017
CP2K| Program compiled on node02
CP2K| Program compiled for Linux-x86-64-intel-host
CP2K| Data directory path /opt/cp2k_noelpa/data
CP2K| Input file name CH4-HSE06.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name CH4-HSE06
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65875016 65875016 65875016 65875016
MEMORY| MemFree 46239364 46239364 46239364 46239364
MEMORY| Buffers 219720 219720 219720 219720
MEMORY| Cached 11531660 11531660 11531660 11531660
MEMORY| Slab 273776 273776 273776 273776
MEMORY| SReclaimable 188768 188768 188768 188768
MEMORY| MemLikelyFree 58179512 58179512 58179512 58179512
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 512.000
CELL_TOP| Vector a [angstrom 8.000 0.000 0.000 |a| = 8.000
CELL_TOP| Vector b [angstrom 0.000 8.000 0.000 |b| = 8.000
CELL_TOP| Vector c [angstrom 0.000 0.000 8.000 |c| = 8.000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 512.000
CELL| Vector a [angstrom]: 8.000 0.000 0.000 |a| = 8.000
CELL| Vector b [angstrom]: 0.000 8.000 0.000 |b| = 8.000
CELL| Vector c [angstrom]: 0.000 0.000 8.000 |c| = 8.000
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 512.000
CELL_REF| Vector a [angstrom 8.000 0.000 0.000 |a| = 8.000
CELL_REF| Vector b [angstrom 0.000 8.000 0.000 |b| = 8.000
CELL_REF| Vector c [angstrom 0.000 0.000 8.000 |c| = 8.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2016) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.000sc=1.000{spin unpolarized}
FUNCTIONAL| XWPBE:
FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LDA
FUNCTIONAL| version}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 50.0
QS| Multi grid cutoff [a.u.]: 1) grid level 50.0
QS| 2) grid level 16.7
QS| 3) grid level 5.6
QS| 4) grid level 1.9
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 15.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-12
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 1
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 8
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 24
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 6.132625 -0.263661
2.625196 -0.231112
1.045457 0.042712
0.478316 0.306085
0.178617 0.065483
0.075145 0.000568
0.030287 0.000417
1 2 3s 6.132625 0.131937
2.625196 0.414269
1.045457 -0.593590
0.478316 0.644922
0.178617 0.069203
0.075145 -0.145101
0.030287 0.008247
1 3 4s 6.132625 -1.009391
2.625196 -0.608763
1.045457 -0.320627
0.478316 1.417678
0.178617 -0.917862
0.075145 0.286664
0.030287 -0.031483
1 4 3px 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 4 3py 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 4 3pz 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 5 4px 6.132625 -0.472364
2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 5 4py 6.132625 -0.472364
2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 5 4pz 6.132625 -0.472364
2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 6 5px 6.132625 -0.321125
2.625196 -0.513960
1.045457 -0.659092
0.478316 1.236398
0.178617 -0.279443
0.075145 0.042466
0.030287 -0.008547
1 6 5py 6.132625 -0.321125
2.625196 -0.513960
1.045457 -0.659092
0.478316 1.236398
0.178617 -0.279443
0.075145 0.042466
0.030287 -0.008547
1 6 5pz 6.132625 -0.321125
2.625196 -0.513960
1.045457 -0.659092
0.478316 1.236398
0.178617 -0.279443
0.075145 0.042466
0.030287 -0.008547
1 7 4dx2 6.132625 0.874783
2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 7 4dxy 6.132625 1.515169
2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 7 4dxz 6.132625 1.515169
2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 7 4dy2 6.132625 0.874783
2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 7 4dyz 6.132625 1.515169
2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 7 4dz2 6.132625 0.874783
2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 8 5dx2 6.132625 3.037532
2.625196 0.636556
1.045457 2.577237
0.478316 -0.930692
0.178617 0.140536
0.075145 -0.022558
0.030287 0.000345
1 8 5dxy 6.132625 5.261160
2.625196 1.102547
1.045457 4.463906
0.478316 -1.612005
0.178617 0.243416
0.075145 -0.039072
0.030287 0.000598
1 8 5dxz 6.132625 5.261160
2.625196 1.102547
1.045457 4.463906
0.478316 -1.612005
0.178617 0.243416
0.075145 -0.039072
0.030287 0.000598
1 8 5dy2 6.132625 3.037532
2.625196 0.636556
1.045457 2.577237
0.478316 -0.930692
0.178617 0.140536
0.075145 -0.022558
0.030287 0.000345
1 8 5dyz 6.132625 5.261160
2.625196 1.102547
1.045457 4.463906
0.478316 -1.612005
0.178617 0.243416
0.075145 -0.039072
0.030287 0.000598
1 8 5dz2 6.132625 3.037532
2.625196 0.636556
1.045457 2.577237
0.478316 -0.930692
0.178617 0.140536
0.075145 -0.022558
0.030287 0.000345
Auxiliary Fit Basis Set SZV-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 2
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 6.132625 -0.263661
2.625196 -0.231112
1.045457 0.042712
0.478316 0.306085
0.178617 0.065483
0.075145 0.000568
0.030287 0.000417
1 2 3px 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 2 3py 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 2 3pz 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
2. Atomic kind: H Number of atoms: 4
Orbital Basis Set TZV2P-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 9
Number of spherical basis functions: 9
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 4s 11.478000 -0.246880
3.700759 0.023016
1.446884 -1.109374
0.716815 1.524652
0.247919 -0.227968
0.066918 -0.037343
0.021708 0.005696
1 4 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 4 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 5 4px 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4py 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
1 5 4pz 11.478000 -1.727188
3.700759 -0.598393
1.446884 -3.813128
0.716815 1.901151
0.247919 -0.262425
0.066918 0.006339
0.021708 0.007345
Auxiliary Fit Basis Set SZV-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 1
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 1
Number of spherical basis functions: 1
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 5
- Shell sets: 5
- Shells: 28
- Primitive Cartesian functions: 35
- Cartesian basis functions: 60
- Spherical basis functions: 58
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 0.000000 0.000000 0.000000 4.00 12.0107
2 2 H 1 0.629700 0.629700 0.629700 1.00 1.0079
3 2 H 1 -0.629700 -0.629700 0.629700 1.00 1.0079
4 2 H 1 -0.629700 0.629700 -0.629700 1.00 1.0079
5 2 H 1 0.629700 -0.629700 -0.629700 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 10
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 3455.1473
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 2
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.2194E-01 Volume (a.u.^3) 3455.1473
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 3
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -13 13 Points: 27
PW_GRID| Bounds 2 -13 13 Points: 27
PW_GRID| Bounds 3 -13 13 Points: 27
PW_GRID| Volume element (a.u.^3) 0.1755 Volume (a.u.^3) 3455.1473
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 4
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -9 8 Points: 18
PW_GRID| Bounds 2 -9 8 Points: 18
PW_GRID| Bounds 3 -9 8 Points: 18
PW_GRID| Volume element (a.u.^3) 0.5924 Volume (a.u.^3) 3455.1473
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 5
PW_GRID| Cutoff [a.u.] 1.9
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -4 4 Points: 9
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 4.740 Volume (a.u.^3) 3455.1473
PW_GRID| Grid span FULLSPACE
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity NONE
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -13 13 Points: 27
RS_GRID| Bounds 2 -13 13 Points: 27
RS_GRID| Bounds 3 -13 13 Points: 27
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -9 8 Points: 18
RS_GRID| Bounds 2 -9 8 Points: 18
RS_GRID| Bounds 3 -9 8 Points: 18
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -4 4 Points: 9
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 5 -1
Sum 5 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 5 -1
Sum 5 -1
HFX_INFO| Replica ID: 1
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 1
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: SHORTRANGE
HFX_INFO| Omega: 0.1100000000
HFX_INFO| Cutoff Radius [angstrom]: 14.2786927855
HFX_INFO| Number of periodic shells considered: NONE
HFX_INFO| Number of periodic cells considered: NONE
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 15
Total number of matrix elements: 2086
Average number of particle pairs: 15
Maximum number of particle pairs: 15
Average number of matrix element: 2086
Maximum number of matrix elements: 2086
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 15
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 15
Maximum number of blocks per CPU: 15
Average number of matrix elements per CPU: 2096
Maximum number of matrix elements per CPU: 2096
OVERLAP MATRIX CONDITION NUMBER
1-Norm Condition Number (Estimate)
CN : |A|*|A^-1|: 9.895E+000 * 2.101E+002 = 2.079E+003 Log(1-CN): 3.3178
Number of electrons: 8
Number of occupied orbitals: 4
Number of molecular orbitals: 4
Number of orbital functions: 58
Number of independent orbital functions: 58
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.373724 -5.157569832881
2 0.262091 -5.227211063133
3 0.827333E-02 -5.278846743598
4 0.325513E-03 -5.278907304309
5 0.178197E-05 -5.278907348855
6 0.134869E-07 -5.278907348859
Energy components [Hartree] Total Energy :: -5.278907348859
Band Energy :: -1.297504926697
Kinetic Energy :: 3.437573190721
Potential Energy :: -8.716480539581
Virial (-V/T) :: 2.535649441038
Core Energy :: -8.301868307285
XC Energy :: -1.382083074422
Coulomb Energy :: 4.405044032847
Total Pseudopotential Energy :: -11.773288252614
Local Pseudopotential Energy :: -12.379139826445
Nonlocal Pseudopotential Energy :: 0.605851573831
Confinement :: 0.338467546076
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.478379 -13.017346
1 1 2.000 -0.170374 -4.636106
Total Electron Density at R=0: 0.000341
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.363633E-02 -0.424359639014
2 0.457201E-03 -0.424374328003
3 0.158035E-04 -0.424374562686
4 0.544881E-08 -0.424374562963
Energy components [Hartree] Total Energy :: -0.424374562963
Band Energy :: -0.197817388557
Kinetic Energy :: 0.463739149097
Potential Energy :: -0.888113712060
Virial (-V/T) :: 1.915114809241
Core Energy :: -0.479953896523
XC Energy :: -0.245504363650
Coulomb Energy :: 0.301083697210
Total Pseudopotential Energy :: -0.962570132454
Local Pseudopotential Energy :: -0.962570132454
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.188770868335
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.197817 -5.382885
Total Electron Density at R=0: 0.235042
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
8 8.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
Trace(PS): 8.0000000000
Electronic density on regular grids: -7.9999980677 0.0000019323
Core density on regular grids: 7.9999969792 -0.0000030208
Total charge density on r-space grids: -0.0000010885
Total charge density g-space grids: -0.0000010885
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
cp2k.popt 00000000076355A1 Unknown Unknown Unknown
cp2k.popt 0000000007633CF7 Unknown Unknown Unknown
cp2k.popt 00000000075EF624 Unknown Unknown Unknown
cp2k.popt 00000000075EF436 Unknown Unknown Unknown
cp2k.popt 000000000759E2FF Unknown Unknown Unknown
cp2k.popt 00000000075A561D Unknown Unknown Unknown
libpthread.so.0 00007F7F9B26E100 Unknown Unknown Unknown
cp2k.popt 000000000132A4BE Unknown Unknown Unknown
cp2k.popt 000000000084877E Unknown Unknown Unknown
cp2k.popt 0000000000843CA5 Unknown Unknown Unknown
cp2k.popt 0000000000A33524 Unknown Unknown Unknown
cp2k.popt 0000000000A31563 Unknown Unknown Unknown
cp2k.popt 00000000009A9289 Unknown Unknown Unknown
cp2k.popt 00000000016F6EB8 Unknown Unknown Unknown
cp2k.popt 00000000016F5619 Unknown Unknown Unknown
cp2k.popt 0000000000E16383 Unknown Unknown Unknown
cp2k.popt 000000000041326D Unknown Unknown Unknown
cp2k.popt 00000000004085B2 Unknown Unknown Unknown
cp2k.popt 0000000000407B1E Unknown Unknown Unknown
libc.so.6 00007F7F99A94B15 Unknown Unknown Unknown
cp2k.popt 0000000000407A29 Unknown Unknown Unknown