Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x357779f in ???
#1 0x357766b in ???
#2 0x35819c7 in ???
#3 0x1bd05a8 in __message_passing_MOD_mp_abort
at /scratch/krack/github/cp2k-8.1/src/mpiwrap/message_passing.F:1076
#4 0x1bd0f84 in __base_hooks_MOD_cp_abort
at /scratch/krack/github/cp2k-8.1/obj/Linux-x86-64-gfortran-generic/ssmp/base_hooks.F90:76
#5 0x1bd1130 in __base_hooks_MOD_cp__a
at /scratch/krack/github/cp2k-8.1/obj/Linux-x86-64-gfortran-generic/ssmp/base_hooks.F90:163
#6 0xa81593 in __qs_mo_types_MOD_init_mo_set
at /scratch/krack/github/cp2k-8.1/src/qs_mo_types.F:290
#7 0xaf7f72 in qs_scf_ensure_mos
at /scratch/krack/github/cp2k-8.1/src/qs_scf_initialization.F:589
#8 0xafd5ad in __qs_scf_initialization_MOD_qs_scf_env_initialize
at /scratch/krack/github/cp2k-8.1/src/qs_scf_initialization.F:162
#9 0xaf72d4 in __qs_scf_MOD_scf
at /scratch/krack/github/cp2k-8.1/src/qs_scf.F:216
#10 0x9a78d1 in __qs_energy_MOD_qs_energies
at /scratch/krack/github/cp2k-8.1/src/qs_energy.F:88
#11 0x9c5bf1 in qs_forces
at /scratch/krack/github/cp2k-8.1/src/qs_force.F:209
#12 0x9c9193 in __qs_force_MOD_qs_calc_energy_force
at /scratch/krack/github/cp2k-8.1/src/qs_force.F:114
#13 0x79ea65 in __force_env_methods_MOD_force_env_calc_energy_force
at /scratch/krack/github/cp2k-8.1/src/force_env_methods.F:271
#14 0x4c0ff4 in cp_eval_at_
at /scratch/krack/github/cp2k-8.1/src/motion/gopt_f77_methods.F:139
#15 0x546d7f in __bfgs_optimizer_MOD_geoopt_bfgs
at /scratch/krack/github/cp2k-8.1/src/motion/bfgs_optimizer.F:269
#16 0x4c0303 in __geo_opt_MOD_cp_geo_opt
at /scratch/krack/github/cp2k-8.1/src/motion/geo_opt.F:93
#17 0x43a923 in cp2k_run
at /scratch/krack/github/cp2k-8.1/src/start/cp2k_runs.F:355
#18 0x43d9d4 in __cp2k_runs_MOD_run_input
at /scratch/krack/github/cp2k-8.1/src/start/cp2k_runs.F:983
#19 0x43909f in cp2k
at /scratch/krack/github/cp2k-8.1/src/start/cp2k.F:337
#20 0x40655c in main
at /scratch/krack/github/cp2k-8.1/obj/Linux-x86-64-gfortran-generic/ssmp/cp2k.F90:44
在官网查询时,发现这个帖子[url=https://www.cp2k.org/faq:cholesky_decomp_failed?s[]=cpassert&s[]=failed]https://www.cp2k.org/faq:cholesky_decomp_failed?s[]=cpassert&s[]=failed[/url]
但是和我出现错误不相同,各位老师遇到过类似的问题吗,是怎样解决的呢。
#Generated by Multiwfn
&GLOBAL
PROJECT single
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
&END COORD
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&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
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME to_be_specified
CHARGE 152 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&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
&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 #Use higher value e.g. 550 for opt+freq
REL_CUTOFF 55 #Use higher value e.g. 70 for opt+freq
&END MGRID
&SCF
MAX_SCF 128
EPS_SCF 3E-6 #Convergence threshold of density matrix during SCF process
# 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
ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 5 #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
&END DFT
&END FORCE_EVAL