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[ÇóÖú] gromacs Segmentation fault

ÎÒÓÃgromacs×öÄÉÃ×¹ÜÖд«µ¼Ë®µÄÄ£ÄâÊdzöÏÖSegmentation fault´íÎ󣬶ÔϵͳÎÒÅÜÁËEM´ïµ½ÁËÊÕÁ²£¬²¢ÇÒNVE´ïµ½ÁËÎÂ¶ÈµÄÆ½ºâ£¬µ«ÔÚÅÜNPTÄ£ÄâÌá½»mdrunºó³ÌÐò·µ»ØSegmentation fault£¬½ñÌìµ÷ÊÔÁËÒ»ÌìҲûʲô½øÕ¹£¬µ«ÓÐÒâ˼µÄÊÇÎÒ°ÑNPT²ÎÊýÎļþÖеĹØÓÚѹÁ¦ñîºÏµÄ²¿·Öɾ³ýºóÓôËmdpÅÜÈÎÎñ¾¹È»ÎÞ´íÎó¡£
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title=water MD
cpp  = /lib/cpp
define         = -DFLEXIBLE
integrator     = md
dt  = 0.002       ; ps
nsteps = 500000        
comm_mode = linear
nstcomm = 1
nstxout = 100
nstvout = 100
nstlog = 100
nstenergy = 100
pbc  = xyz
continuation =yes
; group(s) to write to energy file
energygrps = System
nstlist = 5
ns_type = grid
coulombtype = PME
fourierspacing = 0.15
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
; Temperature coupling
tcoupl = nose-hoover
tc-grps = System
tau_t  = 0.1
ref_t  = 300

pcoupl = Parrinello-Rahman
pcoupltype        = semiisotropic       
tau_p                = 2.0                                ; time constant, in ps
ref_p                = 1.0        1.0
compressibility = 4.5e-5  4.5e-5
£¨´Ë¿éÈ¥µôºóÄ£Äâ¿ÉÒÔÔËÐУ©
; No constraints
constraints           = all-bonds
constraint_algorithm = lincs
lincs_order  = 4
rlist  = 1.0
rcoulomb = 1.0

rvdw  = 1.0
;Velocity generation
gen_vel = no
; Energy group exclusions
energygrp_excl =
; Freezing bottom water layer and top part of CNT
freezegrps = slabfix
freezedim =Y Y Y


logÎļþ×îºóÏÔʾ£¬²¢ÎÞ³ö´íÐÅÏ¢£º

           Step           Time         Lambda
              0        0.00000        0.00000

   Energies (kJ/mol)
          Angle Ryckaert-Bell.          LJ-14     Coulomb-14        LJ (SR)
    3.28384e+03    1.16390e+05    1.47468e+04    0.00000e+00    1.89427e+06
   Coulomb (SR)   Coul. recip.      Potential    Kinetic En.   Total Energy
   -5.81940e+04   -4.70806e+03    1.96579e+06    1.07137e+04    1.97651e+06
    Temperature Pressure (bar)   Constr. rmsd
    3.01629e+02   -1.23503e+32    5.75108e-05
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