[AMBER] problem

From: zayan alhalabi <zayan82at.hotmail.com>
Date: Sat, 20 Jun 2015 13:25:59 +0000

hello,

iam simulating protein with peptide and cofactor inside


 when i run the equilbration stage

command
 :pmemd.cuda -O -i md1.in -o Heat_md1.out -p cplx-sol.prmtop -c
cplx_Emin2.rst -r Heat_md1.rst -ref cplx_Emin2.rst -x Heat_md1.mdcrd
-inf equil1.inf


the input file md1.in is

heat up: 100ps MD with res on Protein
 &cntrl
  imin = 0,
  irest = 0,
  ntx = 1,
  ntb = 1,
  cut = 10,
  ntr = 1,
  ntc = 2,
  ntf = 2,
  tempi = 0.0,
  temp0 = 300.0,
  ntt = 3,
  gamma_ln = 1.0,
  nstlim = 50000, dt = 0.002
  ioutfm = 1,
  ntpr = 5000, ntwx = 5000, ntwr = 5000
 /
Keep PROTEIN fixed
10.0
RES 1 281
END

i got this error :

Error: unspecified launch failure launching kernel kNLSkinTest
cudaFree GpuBuffer::Deallocate failed unspecified launch failure

could you please suggest any solution
thanks






Zayan AlhalabiInstitute of PharmacyMartin-Luther-Universitšt Halle-WittenbergWolfgang-Langenbeck-Str. 406120 Halle (Saale), Germany
Tel +49 345 55 25194




E.mail zayan.alhalabi.pharmazie.uni-halle.de





                                               
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jun 20 2015 - 06:30:03 PDT
Custom Search