[CP2K-user] [CP2K:16914] DFTB calculations terminate with no specific error
mshakiba.k...@gmail.com
mshakiba.kerman.iran at gmail.com
Wed May 4 17:26:04 UTC 2022
Dear CP2K developers and users,
Hi, I wanted to perform some calculations with DFTB for a carbon nitride
system but it terminates with no specific error. CP2K is compiled with
Intel 2020 compilers and the executable successfully runs the calculations
for the `regtests` in `tests/DFTB` folder. I have tried multiple changing
in input including SCF with diagonalization and with OT but it seems that
it doesn't work at all. Also, I use the same Slater-Koster files as in the
`data` folder (not the external ones in the DFTB+). Do you have any
suggestions to make it work?
My goal is to compare the DFTB and xTB. The calculations runs with xTB but
not with DFTB. Below are the files I use for calculations. Thank you very
much in advance!
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/665b5b8e-8479-4353-bd39-26a61e2b4525n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220504/6184aa59/attachment-0001.htm>
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 60
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 4
DBCSR| OMP: Current number of threads 8
DBCSR| OMP: Max number of threads 8
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2022-05-04 13:14:27.287
***** ** *** *** ** PROGRAM STARTED ON srv-p22-12.cbls.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY mshakiba
***** ** ** ** ** PROGRAM PROCESS ID 235080
**** ** ******* ** PROGRAM STARTED IN /panfs/panfs.cbls.ccr.buffalo.edu/scr
atch/grp-alexeyak/mohammad/1_project_
xtb/c3n4/2x2/step2-dftb
CP2K| version string: CP2K version 9.1
CP2K| source code revision number: git:d8d7100
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack max_contr=4 no_
CP2K| ipi_driver mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Jan 8 12:13:25 EST 2022
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for Linux-x86-64-intelx
CP2K| Data directory path /projects/academic/cyberwksp21/Software/cp2k-intel
CP2K| Input file name es_diag_temp.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name test.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name c3n4
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 4
GLOBAL| Number of threads for this process 8
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196340412 196340412 196340412 196340412
MEMORY| MemFree 1726780 1726780 1726780 1726780
MEMORY| Buffers 285372 285372 285372 285372
MEMORY| Cached 185559112 185559112 185559112 185559112
MEMORY| Slab 3087648 3087648 3087648 3087648
MEMORY| SReclaimable 2601196 2601196 2601196 2601196
MEMORY| MemLikelyFree 190172460 190172460 190172460 190172460
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
##### ##### # ###### ####### ####### ######
# # # # # # # # # # #
# # # # # # # # # #
# # ##### # # # ##### # ######
# # # # # # # # # # #
# # # # # # # # # # #
#### # ##### # ###### # # ######
Version 0.2
J. Hutter and T. Heine
EWALD| Summation is done by: SPME
EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897
EWALD| Real Space Cutoff [ ANGSTROM] 1.7854
EWALD| G-space max. Miller index 225 225 125
EWALD| Spline interpolation order 6
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 224
- Shell sets: 0
- Shells: 448
- Primitive Cartesian functions: 0
- Cartesian basis functions: 896
- Spherical basis functions: 896
Maximum angular momentum of the orbital basis functions: 1
LRI_AUX Basis:
Total number of - Shell sets: 0
- Shells: 448
- Primitive Cartesian functions: 0
- Cartesian basis functions: 896
- Spherical basis functions: 896
Maximum angular momentum 1
RI_HXC Basis:
Total number of - Shell sets: 0
- Shells: 448
- Primitive Cartesian functions: 0
- Cartesian basis functions: 896
- Spherical basis functions: 896
Maximum angular momentum 1
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 0
- Shells: 448
- Primitive Cartesian functions: 0
- Cartesian basis functions: 896
- Spherical basis functions: 896
Maximum angular momentum 1
SCF PARAMETERS Density guess: NONE
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-08
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
-------------- next part --------------
A non-text attachment was scrubbed...
Name: es_diag_temp.inp
Type: chemical/x-gamess-input
Size: 2079 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220504/6184aa59/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.xyz
Type: chemical/x-xyz
Size: 14631 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220504/6184aa59/attachment-0001.xyz>
More information about the CP2K-user
mailing list