求助：内存不足导致CP2K振动分析失败 - 计算化学公社

REPLICA| layout of the replica grid, number of groups 16
REPLICA| layout of the replica grid, size of each group 1
REPLICA| MPI process to grid (group,rank) correspondence:
( 0 : 0, 0) ( 1 : 1, 0) ( 2 : 2, 0) ( 3 : 3, 0)
( 4 : 4, 0) ( 5 : 5, 0) ( 6 : 6, 0) ( 7 : 7, 0)
( 8 : 8, 0) ( 9 : 9, 0) ( 10 : 10, 0) ( 11 : 11, 0)
( 12 : 12, 0) ( 13 : 13, 0) ( 14 : 14, 0) ( 15 : 15, 0)
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 10 in communicator MPI_COMM_WORLD
Proc: [[33611,1],10]
Errorcode: 1
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
prterun has exited due to process rank 10 with PID 0 on node HPC calling
"abort". This may have caused other processes in the application to be
terminated by signals sent by prterun (as reported here).

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&KIND Si
ELEMENT Si
BASIS_SET 6-311G**
POTENTIAL ALL
&END KIND
&KIND O
ELEMENT O
BASIS_SET 6-311G**
POTENTIAL ALL
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME EMSL_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME cp0scv-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-14 #Set all EPS_xxx to values such that the energy will be correct up to this value
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
&MGRID
CUTOFF 400
REL_CUTOFF 55
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 1.0E-07 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
# IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.4 #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 OFF #Do not generate wfn file to suppress meaningless I/O cost
&END RESTART
&END PRINT
&END SCF
&PRINT
&MOMENTS
PERIODIC T #Use Berry phase formula (T) or simple operator (F), the latter normally applies to isolated systems
&END MOMENTS
&END PRINT
&END DFT
&PROPERTIES
&LINRES #Activate linear response calculation
PRECONDITIONER FULL_ALL #Preconditioner for conjugate gradient minimization
EPS 1E-6 #Target accuracy for the convergence of the conjugate gradient
&POLAR
DO_RAMAN T #Compute the electric-dipole--electric-dipole polarizability
PERIODIC_DIPOLE_OPERATOR T #Type of dipole operator: Berry phase(T) or Local(F)
&END POLAR
&END LINRES
&END PROPERTIES
&END FORCE_EVAL
&MOTION
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&END PRINT
&END MOTION
&VIBRATIONAL_ANALYSIS
DX 0.01 #Step size of finite difference. This is default (Bohr)
NPROC_REP 1 #Number of processors to be used per replica. This is default
TC_PRESSURE 0 #1 atm. Pressure for calculate thermodynamic data (Pa)
TC_TEMPERATURE 298.15 #Temperature for calculate thermodynamic data (K)
THERMOCHEMISTRY #Print thermochemistry information (only valid for isolated systems)
INTENSITIES T #Calculate IR/Raman intensities
FULLY_PERIODIC T #Avoiding to project out rotation component from Hessian matrix
&PRINT
&MOLDEN_VIB #Output .mol (Molden file) for visualizing vibrational modes
&END MOLDEN_VIB
&END PRINT
&END VIBRATIONAL_ANALYSIS

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