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您好，这是我的输入输出以及报错文件
输入
#Generated by Multiwfn (http://sobereva.com/multiwfn)
&GLOBAL
PROJECT Cs_control
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 10.49310000 0.00000000 0.00000000
B 0.00000000 10.49310000 0.00000000
C 0.00000000 0.00000000 10.49310000
PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
Cs 2.62327500 2.62327500 2.62327500
Cs 7.86982500 2.62327500 2.62327500
Cs 2.62327500 7.86982500 7.86982500
Cs 7.86982500 7.86982500 7.86982500
Cs 7.86982500 2.62327500 7.86982500
Cs 2.62327500 2.62327500 7.86982500
Cs 7.86982500 7.86982500 2.62327500
Cs 2.62327500 7.86982500 2.62327500
Sn 0.00000000 0.00000000 0.00000000
Sn 0.00000000 5.24655000 5.24655000
Sn 5.24655000 0.00000000 5.24655000
Sn 5.24655000 5.24655000 0.00000000
Cl 5.24655000 0.00000000 7.70025650
Cl 2.45370650 0.00000000 0.00000000
Cl 5.24655000 2.45370650 5.24655000
Cl 5.24655000 10.49310000 2.79284350
Cl 8.03939350 0.00000000 0.00000000
Cl 5.24655000 2.79284350 0.00000000
Cl 5.24655000 5.24655000 2.45370650
Cl 2.45370650 5.24655000 5.24655000
Cl 5.24655000 7.70025650 0.00000000
Cl 5.24655000 5.24655000 8.03939350
Cl 8.03939350 5.24655000 5.24655000
Cl 5.24655000 8.03939350 5.24655000
Cl 0.00000000 0.00000000 2.45370650
Cl 7.70025650 0.00000000 5.24655000
Cl 0.00000000 2.45370650 0.00000000
Cl 0.00000000 0.00000000 8.03939350
Cl 2.79284350 0.00000000 5.24655000
Cl 10.49310000 2.79284350 5.24655000
Cl 0.00000000 5.24655000 7.70025650
Cl 7.70025650 5.24655000 0.00000000
Cl 0.00000000 7.70025650 5.24655000
Cl 10.49310000 5.24655000 2.79284350
Cl 2.79284350 5.24655000 0.00000000
Cl 0.00000000 8.03939350 0.00000000
&END COORD
&KIND Cs
ELEMENT Cs
BASIS_SET TZVP-MOLOPT-PBE0-GTH-q9
POTENTIAL GTH-PBE
&END KIND
&KIND Sn
ELEMENT Sn
BASIS_SET TZVP-MOLOPT-PBE0-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND Cl
ELEMENT Cl
BASIS_SET TZVP-MOLOPT-PBE0-GTH-q7
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL
WFN_RESTART_FILE_NAME Cs_control-RESTART.kp
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&KPOINTS
SCHEME MONKHORST-PACK 3 3 3
&END KPOINTS
&QS
EPS_DEFAULT 1.0E-14 #Set all EPS_xxx to values such that the energy will be correct up to this value
EPS_PGF_ORB 1E-6 #If warning "Kohn Sham matrix not 100% occupied" occurs and meantime calculation is unstable, decrease it
# EXTRAPOLATION USE_PREV_P #Use converged density matrix of last geometry as initial guess
&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
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25 #HF composition
&SCREENING
EPS_SCHWARZ 1E-6 #The larger the value, the lower the cost and lower the accuracy
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0 #Cutoff radius (Angstrom) for truncated 1/r Coulomb operator
&END INTERACTION_POTENTIAL
&RI #Activate and set RI-HFX
KP_NGROUPS 1 #Number of MPI subgroup. Larger leads to evidently faster calculation but takes more memory. Total MPI ranks must be divisible by this
RI_METRIC HFX #Default, using same Coulomb operator as &INTERACTION_POTENTIAL for RI metric
KP_USE_DELTA_P T #Using incremental Fock, set to F if SCF is difficult to converge
EPS_PGF_ORB 1E-6 #Set precision of integral tensors, the default 1E-5 is usually fine enough
&END RI
&END HF
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE0
#CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&MGRID
CUTOFF 500
REL_CUTOFF 55
NGRIDS 5 #The number of multigrids to use. 5 is optimal for MOLOPT-GTH basis sets
&END MGRID
&SCF
MAX_SCF 500
EPS_SCF 1.0E-06 #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 #Note: Use "&RESTART OFF" can prevent generating .wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never
&END RESTART
&END PRINT
&END SCF
&END DFT
&PRINT
&STRESS_TENSOR ON #Print stress tensor
&END STRESS_TENSOR
&END PRINT
STRESS_TENSOR ANALYTICAL #Compute full stress tensor analytically
&END FORCE_EVAL
&MOTION
&CELL_OPT
MAX_ITER 400 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325E+00 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Constraint of cell length, can be: NONE, X, Y, Z, XY, XZ, YZ
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, then cell symmetry specified by &CELL / SYMMETRY will be kepted
KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization 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
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
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
&END CELL_OPT
&PRINT
&TRAJECTORY
FORMAT pdb
&END TRAJECTORY
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END MOTION
输出
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-12-08 19:16:01.289
***** ** *** *** ** PROGRAM STARTED ON node03
** **** ****** PROGRAM STARTED BY ljd
***** ** ** ** ** PROGRAM PROCESS ID 61620
**** ** ******* ** PROGRAM STARTED IN /home/ljd/small-OT-basic/diag
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number: git:b4a17a5
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm plumed2 spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed Dec 4 22:38:55 CST 2024
CP2K| Program compiled on node01
CP2K| Program compiled for local
CP2K| Data directory path /home/ljd/cp2k-2024.1/data
CP2K| Input file name Cs_control.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT_UZH
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 Cs_control
GLOBAL| Run type CELL_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
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 16
GLOBAL| Number of threads for this process 1
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) Platinum 8336C CPU @ 2.30GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) 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 263611792 263611792 263611792 263611792
MEMORY| MemFree 134070304 134070304 134070304 134070304
MEMORY| Buffers 8080 8080 8080 8080
MEMORY| Cached 2999796 2999796 2999796 2999796
MEMORY| Slab 308728 308728 308728 308728
MEMORY| SReclaimable 121036 121036 121036 121036
MEMORY| MemLikelyFree 137199216 137199216 137199216 137199216
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 36
- Shell sets: 36
- Shells: 260
- Primitive Cartesian functions: 160
- Cartesian basis functions: 656
- Spherical basis functions: 620
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 500
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.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
CELL_OPT| Pressure tolerance [bar]: 100.0
CELL_OPT| Keep angles between the cell vectors: NO
CELL_OPT| Keep cell symmetry: NO
CELL_OPT| Constraint: NONE
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: NO
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.378
*******************************************************************************
*** STARTING CELL OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
CELL| Volume [angstrom^3]: 1155.344324
CELL| Vector a [angstrom]: 10.493 0.000 0.000 |a| = 10.493100
CELL| Vector b [angstrom]: 0.000 10.493 0.000 |b| = 10.493100
CELL| Vector c [angstrom]: 0.000 0.000 10.493 |c| = 10.493100
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
Number of electrons: 256
Number of occupied orbitals: 128
Number of molecular orbitals: 128
Number of orbital functions: 620
Number of independent orbital functions: 620
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:306 :: User requested to restart the ***
*** wavefunction from the file named: Cs_control-RESTART.kp. This file ***
*** does not exist. Please check the existence of the file or change ***
*** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation ***
*** continues using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
报错
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
[node03:61620] Read -1, expected 6288, errno = 3
[node03:61620] Read -1, expected 28061872, errno = 3
[node03:61622] Read -1, expected 5408, errno = 3
[node03:61622] Read -1, expected 24926256, errno = 3
[node03:61626] Read -1, expected 4640, errno = 3
[node03:61626] Read -1, expected 16952472, errno = 3
[node03:61632] Read -1, expected 5584, errno = 3
[node03:61632] Read -1, expected 20265288, errno = 3
--------------------------------------------------------------------------
mpirun noticed that process rank 5 with PID 0 on node node03 exited on signal 9 (Killed).
--------------------------------------------------------------------------
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发表于 Post on 2024-12-8 11:53:34
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