[Pw_forum] about 'md'

Dongdong Kang kddst2005 at yahoo.com.cn
Fri Jan 4 03:16:53 CET 2008


Dear all 
  I'm working on vibrational properties of GaSe, I have a problem need your help. When I do 'md' with parallel run, a error information occurs in the output file. 
  I want to know what's wrong  and  how to solve this problem.
   
  thanks
  dongdong kang
   
   
  the output file:
  ........................
  ........................
       Entering Dynamics:    iteration =   151
                           time      =   0.1461 pico-seconds
  ATOMIC_POSITIONS (crystal)
Ga      -0.010555758  -0.025997987   0.073707594
Se       0.647991277   0.301269214   0.139014245
Se       0.058735718   0.048266323   0.360735776
Ga       0.399531320   0.721859528   0.428022848
Ga       0.316194560   0.701828747   0.569304531
Se      -0.013253671   0.045252312   0.636151252
Se       0.641332389   0.283606920   0.863446350
Ga      -0.040170969  -0.077639383   0.929703863
  
     kinetic energy (Ekin) =     0.00987857 Ry
     temperature           =   148.54294695 K 
     Ekin + Etot (const)   =   -94.24971227 Ry
       Linear momentum :    0.0000000000    0.0000000000    0.0000000000
p0_18818:  p4_error: interrupt SIGSEGV: 11
rm_l_1_18840: (3456.863950) net_send: could not write to fd=5, errno = 32
rm_l_2_18861: (3451.681321) net_send: could not write to fd=5, errno = 32
rm_l_3_18882: (3451.460365) net_send: could not write to fd=5, errno = 32
p2_18844: (3457.705481) net_send: could not write to fd=5, errno = 32



Kang 
National University of Defense Technology, P R China
410073, Hunan, Changsha

       
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