[CP2K-user] Stuck when using BFGS
ma...@gmail.com
ma455... at gmail.com
Fri Jun 18 00:44:15 UTC 2021
Hi,
I'm a new user of cp2k v8.2. When I do GEO_OPT using BFGS, it has been
stuck many times in the step "OPTIMIZATION STEP: 1" as shown below without
showing any errors. If I don't kill the job manually, the job will just
keep running without printing any new results. This does not occurs when
using SCALAPACK instead of ELPA or using LBFGS/CG instead of BFGS. I'm
wondering is there any way to solve this BFGS issue? Thanks.
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[image: 微信截图_20210618103738.png]
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Regards,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT cp2k
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
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B -5.6238762900000001E+00 9.7458406400000008E+00 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 5.0000000000000007E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
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H 8.0336816840320893E+00 5.2597658598712123E+00 1.4828542374342264E+01
O -2.1502658309682490E+00 9.0915734018355625E+00 1.3823827176869324E+01
H -2.8989016427042920E+00 9.6291787319219182E+00 1.3448138218059606E+01
H -2.5304682949510364E+00 8.6137739021701893E+00 1.4578376389047049E+01
O 1.3011924912978936E+00 2.5554341249943731E+00 1.5983318545470235E+01
H 1.6365869861979470E+00 3.1465541670521064E+00 1.5263932665787756E+01
H 1.1676507651025281E+00 3.1342712725545936E+00 1.6786932553164348E+01
O 3.7796618655789778E+00 1.8960375665151044E+00 1.6652511184983123E+01
H 4.2168072131156142E+00 1.0252617616833974E+00 1.6451096161421692E+01
H 2.8577322307300896E+00 1.9519992057097104E+00 1.6282027408337797E+01
H 3.2593591877697894E+00 6.3173943434047226E+00 1.4388834316889238E+01
O 2.7953268561701647E+00 6.7145550691906362E+00 1.3617377480756840E+01
H 1.8551896486993786E+00 6.4087295654003311E+00 1.3629029147247854E+01
H 6.5937881602246762E+00 3.3579231768061133E+00 1.6498365312941235E+01
O 5.7605191124262172E+00 3.7443668659988401E+00 1.6872414765871355E+01
H 5.0455605880719014E+00 3.1019922065819010E+00 1.6615016905462234E+01
O 5.7169092223372608E+00 8.1466278729058690E+00 1.4331615974438996E+01
H 5.4923083496686935E+00 7.8376281710383635E+00 1.3426558844417722E+01
H 5.3057748875270532E+00 7.4605027440984415E+00 1.4921380433853455E+01
O -2.0287753733319916E-01 6.9932273419342703E+00 1.6021531087016900E+01
H -1.1181038896630520E-01 6.7210051110795241E+00 1.5063784107964910E+01
H -2.2693135473718337E-01 7.9918750200288535E+00 1.6021271063624596E+01
H -1.5549435025885261E+00 5.7820382003345401E+00 1.6346427289484275E+01
O -2.3788476721759428E+00 5.2738187396355585E+00 1.6559199042602266E+01
H -2.2334009792435339E+00 4.3243967683197937E+00 1.6357040232668076E+01
O -4.8633794546670200E-01 1.0046914328319225E+00 1.4577829105970611E+01
H 1.0882276052484997E+01 5.9635207550950723E-03 1.4590308491330459E+01
H 5.9148059262134581E-02 1.3759095802181249E+00 1.5316369164218647E+01
O -8.7200103779089974E-02 9.6609968979837042E+00 1.6249399338945132E+01
H 5.9427298180340200E+00 2.9925369865024493E-01 1.5432611976951419E+01
H 6.0974452830622949E+00 1.1171983196663403E-01 1.7052499045456319E+01
O 8.1798215178383575E+00 2.6045411720882901E+00 1.6040089915880895E+01
H 8.1775948237327594E+00 2.3739545647015738E+00 1.5097319803076021E+01
H 8.5693916369981977E+00 1.7962144655918799E+00 1.6499709843369398E+01
O 3.1739018976299720E+00 2.1665954207314160E+00 1.9257809876608871E+01
H 3.4191180363207554E+00 2.0742968478991384E+00 1.8289211593589673E+01
H 4.0177392555664593E+00 2.4948667637819839E+00 1.9645634956303457E+01
O 1.2520513161072679E+00 4.0133475826911384E+00 1.8245036108578638E+01
H 3.8921610669019346E-01 4.2638737743867337E+00 1.8686914953184186E+01
H 1.7837678315989516E+00 3.4482991367980613E+00 1.8856553082161383E+01
H 3.6804805254672321E+00 6.2459983382380937E+00 1.6424906020803231E+01
O 4.4479191279438615E+00 6.1424129682308903E+00 1.5785479035534454E+01
H 4.9632097165550837E+00 5.3695496853752056E+00 1.6109951759964350E+01
H 1.4375172570860362E+00 6.6470003644140423E+00 1.6753121505813905E+01
O 2.2382994767181179E+00 6.4271211336829914E+00 1.7284898609862132E+01
H 1.9945792984877897E+00 5.5749314803361472E+00 1.7725295147632977E+01
O 9.0850769472086252E+00 4.9125263822450932E-01 1.7361082769453645E+01
H 3.6780976240965311E+00 9.4435649842976197E+00 1.6841291980425225E+01
H 8.3255516959959746E+00 2.2670741467204358E-01 1.7938068845486075E+01
O 5.9622883633394483E+00 2.8033198238277701E+00 1.9367388906933996E+01
H 5.9376113164680966E+00 3.2613244700749737E+00 1.8471285079045209E+01
H 6.6007439706462607E+00 3.2944605386354642E+00 1.9907754342822663E+01
H 6.4258690126454887E+00 1.0781446797277521E+00 1.9043581464958976E+01
O 6.7235536051148639E+00 2.1924382868455666E-01 1.8640652225688385E+01
H 5.8932503554565063E-01 9.2102353077217920E+00 1.9030572598542474E+01
O -2.7596845699003771E+00 9.2270108756838933E+00 1.9275844122048920E+01
H -3.6091767460636355E+00 8.9454125353163612E+00 1.9649028177241501E+01
H 2.9204681941388149E+00 4.6728574197985873E-01 1.9396568408002164E+01
O -1.1086604446860575E+00 4.9715511815038544E+00 1.9185938325036066E+01
H -1.6750519410251279E+00 5.0402344041502172E+00 1.8383199825898846E+01
H -8.9007608922738291E-01 5.9121641575413610E+00 1.9383266568556273E+01
O -5.3658911185887337E-01 7.7833275961092871E+00 1.9048254217577011E+01
H -4.6545409927638826E-01 7.5221951645865639E+00 1.8108504588839743E+01
H -1.4099489713870685E+00 8.2634546669680287E+00 1.9120175087811372E+01
&END COORD
# &VELOCITY #You can set initial atomic velocities in this section
# &END VELOCITY
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Ce
ELEMENT Ce
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE-q12
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
LSD
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
#EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS also be used
#EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 20 #Maximum number of steps of inner SCF
EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF
SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_SINGLE_INVERSE #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 200
TIMESTEP 1.0 #fs. Decrease it properly for high temperature simulation
TEMPERATURE 298.15 #Initial and maintained temperature (K)
&THERMOSTAT
TYPE NOSE
&END THERMOSTAT
&END MD
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
#&CG
# &LINE_SEARCH
# TYPE 2PNT
# &END LINE_SEARCH
#&END CG
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION
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JOBID| JOBFS 24025363.gadi-pbs
DBCSR| CPU 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| 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 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 48
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-06-18 10:31:26.412
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-2898.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 3076930
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/cp2k_exercise/6H
2O-NV
CP2K| version string: CP2K version 8.2
CP2K| source code revision number: git:310b7ab
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
CP2K| max_contr=4 plumed2 spglib mkl check_diag libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jun 3 09:55:52 AEST 2021
CP2K| Program compiled on gadi-cpu-clx-0454.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /home/561/hm1876/cp2k/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14
GLOBAL| Matrix multiplication library SCALAP
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 48
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 1002
*** HINT in environment.F:872 :: The compiler target flags (x86_avx2) ***
*** used to build this binary cannot exploit all extensions of this CPU ***
*** model (x86_avx512). Consider compiler target flags as part of FCFLAGS ***
*** and CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732028 197732028 197732028 197732028
MEMORY| MemFree 173232012 173232012 173232012 173232012
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 3402020 3402020 3402020 3402020
MEMORY| Slab 5753828 5753828 5753828 5753828
MEMORY| SReclaimable 1579588 1579588 1579588 1579588
MEMORY| MemLikelyFree 178213624 178213624 178213624 178213624
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 261
- Shell sets: 261
- Shells: 1200
- Primitive Cartesian functions: 1359
- Cartesian basis functions: 3708
- Spherical basis functions: 3216
Maximum angular momentum of- Orbital basis functions: 4
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 20
No outer loop optimization
step_size 5.00E-01
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 564
Number of occupied orbitals: 564
Number of molecular orbitals: 564
Spin 2
Number of electrons: 564
Number of occupied orbitals: 564
Number of molecular orbitals: 564
Number of orbital functions: 3216
Number of independent orbital functions: 3216
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_SINGLE_INVERSE : inversion of
H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 8.1 0.00000529 -2950.2946781928 -2.95E+03
*** SCF run converged in 1 steps ***
Electronic density on regular grids: -1127.9999998265 0.0000001735
Core density on regular grids: 1127.9999999423 -0.0000000577
Total charge density on r-space grids: 0.0000001158
Total charge density g-space grids: 0.0000001158
Overlap energy of the core charge distribution: 0.00000121103769
Self energy of the core charge distribution: -6993.15267366503576
Core Hamiltonian energy: 1889.57626789863343
Hartree energy: 2738.31612832138308
Exchange-correlation energy: -585.03440195885344
Total energy: -2950.29467819283445
outer SCF iter = 1 RMS gradient = 0.53E-05 energy = -2950.2946781928
outer SCF loop converged in 1 iterations or 1 steps
Integrated absolute spin density : 0.0000000612
Ideal and single determinant S**2 : 0.000000 0.000000
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2950.294685059895528
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -2950.2946850599
Used time = 41.096
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
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