各位老师，我在使用CP2K7.1对模型进行GEO_OPT计算时，计算部分模型时会出现使用4个核心可以顺利计算，但速度巨慢，使用8个及以上核心计算时就会莫名卡住，其中使用12个核及以上会卡住在以下位置：SCF PARAMETERS Density guess: RESTART --------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
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eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
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level_shift [a.u.]: 0.00
added MOs 500 500
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Mixing method: BROYDEN_MIXING
charge density mixing in g-space
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Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
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No outer SCF
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
使用8个核心会在进行一定离子步计算后卡住：
Convergence check :
Max. step size = 0.1936964922
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0267790226
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0162268993
Conv. limit for gradients = 0.0006000000
Conv. for gradients = NO
RMS gradient = 0.0022700334
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
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