[CP2K-user] Methods for reducing the memory usage of QS
ma...@gmail.com
ma455... at gmail.com
Tue May 18 02:50:03 UTC 2021
Hi,
Recently, most of my calculations cannot be run due to the huge memory
usage of cp2k. I'm wondering are there any effective ways for reducing the
memory usage of DFT?
Regards,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT s3-pbe-01
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
PREFERRED_DIAG_LIBRARY SL
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
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B 2.0166414785804172E-12 1.6451198725456248E+01 0.0000000000000000E+00
C 4.3905829359276239E-12 3.3251138882727543E-12 1.6451198725456539E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
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Si 8.9116009862190584E+00 6.1685960384168599E+00 1.4395797285617592E+01
Si 8.9110659766401650E+00 8.9110659766279738E+00 1.1653206966325218E+01
Si 1.0283351570530421E+01 1.0283351570513117E+01 1.5766144856609984E+01
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Si 1.0280644914018740E+01 1.3024703662622036E+01 2.0563837661371549E+00
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Si 6.1692605392248048E+00 1.4395765625728458E+01 3.4263663276542116E+00
Si 8.9116009862239629E+00 1.1653535913362251E+01 3.4263346678052677E+00
Si 8.9110659766084002E+00 1.4396138695386089E+01 6.8546661327809022E-01
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Si 1.0279569989240164E+01 1.5765965352372907E+01 1.5765965352393421E+01
Si 1.1651524987021473E+01 6.8546661320344260E-01 6.8546661318160951E-01
Si 1.3030233688695345E+01 2.0623680859750202E+00 4.7918982639144483E+00
Si 1.5758818091228996E+01 2.0633138613456743E+00 2.0633138613437829E+00
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Si 1.5759763866388337E+01 4.7918982638868552E+00 4.7918982638884877E+00
Si 1.1655593855950338E+01 6.8358375140662708E-01 6.1665380957568781E+00
Si 1.3024703662650026E+01 2.0563837661400752E+00 1.0280644914015662E+01
Si 1.5765965352755080E+01 2.0561665998022449E+00 7.5425619630519156E+00
Si 1.3023802983221524E+01 4.7983289693796216E+00 7.5406975270946335E+00
Si 1.1653535913370986E+01 3.4263346678271862E+00 8.9116009862075014E+00
Si 1.4396138695412429E+01 6.8546661326147229E-01 8.9110659765999962E+00
Si 1.4395765625704049E+01 3.4263663276746246E+00 6.1692605392233002E+00
Si 1.5765748186392372E+01 4.7974282898911973E+00 1.0280644913943970E+01
Si 1.1655593855982634E+01 6.8734947497170518E-01 1.1655593855973489E+01
Si 1.3021157274653918E+01 2.0579652750256336E+00 1.5764166677405782E+01
Si 1.5764166677426017E+01 2.0579652750125419E+00 1.3021157274646150E+01
Si 1.3025442431119664E+01 4.7966895215189140E+00 1.3025442431104088E+01
Si 1.1651960154225327E+01 3.4277023852875419E+00 1.4394429568171290E+01
Si 1.4399103229463924E+01 6.9902169343855269E-01 1.4399103229458648E+01
Si 1.4394429568196818E+01 3.4277023852846482E+00 1.1651960154218989E+01
Si 1.5764166677213433E+01 4.8009746774029027E+00 1.5764166677207356E+01
Si 1.1655593855944351E+01 6.1665380957441061E+00 6.8358375140138894E-01
Si 1.3023802983218728E+01 7.5406975270903089E+00 4.7983289693721156E+00
Si 1.5765965352754712E+01 7.5425619630552596E+00 2.0561665998008940E+00
Si 1.3024703662644827E+01 1.0280644914013680E+01 2.0563837661306681E+00
Si 1.1653535913373242E+01 8.9116009862220249E+00 3.4263346678202500E+00
Si 1.4395765625708497E+01 6.1692605392215487E+00 3.4263663276687355E+00
Si 1.4396138695410162E+01 8.9110659765980973E+00 6.8546661326346559E-01
Si 1.5765748186390795E+01 1.0280644913945311E+01 4.7974282898862102E+00
Si 1.1654011961194650E+01 6.1681199905530573E+00 6.1681199905605908E+00
Si 1.3023752923385004E+01 7.5398264097427798E+00 1.0282305542874155E+01
Si 1.5766144856657551E+01 7.5387803821490849E+00 7.5387803821473289E+00
Si 1.3023752923385450E+01 1.0282305542860062E+01 7.5398264097605319E+00
Si 1.1653206966339217E+01 8.9110659766210603E+00 8.9110659766412059E+00
Si 1.4395797285604026E+01 6.1685960383771841E+00 8.9116009862089793E+00
Si 1.4395797285602928E+01 8.9116009862097023E+00 6.1685960383745808E+00
Si 1.5766144856664534E+01 1.0283351570520708E+01 1.0283351570518620E+01
Si 1.1653333485157088E+01 6.1687984666066402E+00 1.1653333485171959E+01
Si 1.3024703662649380E+01 7.5414870385789499E+00 1.5765748186432988E+01
Si 1.5765748186434081E+01 7.5414870385817689E+00 1.3024703662636371E+01
Si 1.3023802983210830E+01 1.0281434425500800E+01 1.3023802983192539E+01
Si 1.1653535913382298E+01 8.9105309669929440E+00 1.4395797285619537E+01
Si 1.4394429568194965E+01 6.1701717975254047E+00 1.4394429568186643E+01
Si 1.4395797285630461E+01 8.9105309669981310E+00 1.1653535913352464E+01
Si 1.5765965352385360E+01 1.0279569989238400E+01 1.5765965352376348E+01
Si 1.1655593855976262E+01 1.1655593855967751E+01 6.8734947495101439E-01
Si 1.3025442431119000E+01 1.3025442431113676E+01 4.7966895215130414E+00
Si 1.5764166677425930E+01 1.3021157274646853E+01 2.0579652750113038E+00
Si 1.3021157274649722E+01 1.5764166677415222E+01 2.0579652750146997E+00
Si 1.1651960154212071E+01 1.4394429568186382E+01 3.4277023852831894E+00
Si 1.4394429568193393E+01 1.1651960154214830E+01 3.4277023852752633E+00
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Si 1.5764166677210874E+01 1.5764166677205184E+01 4.8009746773993358E+00
Si 1.1653333485167156E+01 1.1653333485162333E+01 6.1687984666098741E+00
Si 1.3023802983207654E+01 1.3023802983213074E+01 1.0281434425497855E+01
Si 1.5765748186434706E+01 1.3024703662637119E+01 7.5414870385793753E+00
Si 1.3024703662644292E+01 1.5765748186432837E+01 7.5414870385800672E+00
Si 1.1653535913364960E+01 1.4395797285635629E+01 8.9105309669972677E+00
Si 1.4395797285630088E+01 1.1653535913357517E+01 8.9105309670014705E+00
Si 1.4394429568193349E+01 1.4394429568189791E+01 6.1701717975287469E+00
Si 1.5765965352386942E+01 1.5765965352377995E+01 1.0279569989236347E+01
Si 1.1654011961229070E+01 1.1654011961206933E+01 1.1654011961197641E+01
Si 1.3030233688646064E+01 1.3030233688645252E+01 1.5759763866342725E+01
Si 1.5759763866347333E+01 1.3030233688642031E+01 1.3030233688641014E+01
Si 1.3030233688652720E+01 1.5759763866343468E+01 1.3030233688636478E+01
Si 1.1652871412634466E+01 1.4395765625634343E+01 1.4395765625624266E+01
Si 1.4395765625640855E+01 1.1652871412632930E+01 1.4395765625637347E+01
Si 1.4395765625646321E+01 1.4395765625635809E+01 1.1652871412626679E+01
Si 1.5758818091187068E+01 1.5758818091180425E+01 1.5758818091177490E+01
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET 6-311G**
POTENTIAL ALL
&END KIND
&KIND P
ELEMENT P
BASIS_SET 6-311G**
POTENTIAL ALL
MAGNETIZATION 1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME s3-pbe-01-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
LSD
&QS
EPS_DEFAULT 1E-12 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
#EPS_PGF_ORB 1E-20
METHOD GAPW
&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
#&XC
# &XC_FUNCTIONAL
# &XWPBE
# SCALE_X -0.13
# SCALE_X0 1.0
# OMEGA 0.11
# &END XWPBE
# &PBE
# SCALE_X 0.0
# SCALE_C 1.0
# &END PBE
# &END XC_FUNCTIONAL
# &HF
# FRACTION 0.13
# &SCREENING
# EPS_SCHWARZ 1E-6 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy
# SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI
# EPS_SCHWARZ_FORCES 1E-5
# &END SCREENING
# &INTERACTION_POTENTIAL
# POTENTIAL_TYPE SHORTRANGE
# OMEGA 0.11
# &END INTERACTION_POTENTIAL
# &MEMORY
# MAX_MEMORY 3000 #Memory(MB) per MPI process for calculating HF exchange
# EPS_STORAGE_SCALING 0.1
# &END MEMORY
# &END HF
#&END XC
&MGRID
CUTOFF 450
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 200
EPS_SCF 1.0E-06 #Convergence threshold of density matrix during SCF
SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.2 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
&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
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 1
NLUMO 1
&END MO_CUBES
&HYPERFINE_COUPLING_TENSOR
&END HYPERFINE_COUPLING_TENSOR
&END PRINT
&END DFT
#STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&MOTION
&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
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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