Dear all,
When I run gamd-ppi simulation, the error message was occurred . This is
my input and output. Could you tell me how to overcome it ?Thanks
Yeng-Tseng
..
####input
GAMD for PPI
&cntrl
imin = 0, irest = 0, ntx = 1,
nstlim = 50000000, dt = 0.002,
ntc = 2, ntf = 1, tol = 0.000001,
iwrap = 1, ntb = 1, cut = 8.0,
ntt = 3, temp0 = 310.0, tempi = 310.0,
ntpr = 10000, ntwx = 10000, ntwr = 1000,
ntxo = 1, ig = -1,
icfe = 1, ifsc = 1,gti_cpu_output = 0,gti_add_sc = 1,
timask1 = ':1-152&!.H=', scmask1 = ':1-152&!.H=',
bgpro2atm=2367,edpro2atm=8777,
timask2 = '', scmask2 = '',
igamd = 17, iE = 1, iEP = 1, iED = 1, irest_gamd = 0,
ntcmd = 1000000, nteb = 1000000, ntave = 50000,
ntcmdprep = 200000, ntebprep = 200000,
sigma0P = 6.0, sigma0D = 6.0,
/
###output and error
...
-------------------------------------------------------
Amber 22 PMEMD 2022
-------------------------------------------------------
| PMEMD implementation of SANDER, Release 22
| Compiled date/time: Thu Apr 14 14:06:37 2022
| Run on 06/25/2022 at 20:44:44
...
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
getting box info from netcdf restart file
NATOM = 143573 NTYPES = 15 NBONH = 139139 MBONA = 4539
NTHETH = 9841 MTHETA = 6185 NPHIH = 20337 MPHIA = 19707
NHPARM = 0 NPARM = 0 NNB = 228257 NRES = 45511
NBONA = 4539 NTHETA = 6185 NPHIA = 19707 NUMBND = 72
NUMANG = 176 NPTRA = 194 NATYP = 34 NPHB = 0
IFBOX = 1 NMXRS = 26 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Coordinate Index Table dimensions: 32 21 22
##error
...........
(ppi) [c00jsw00.work34 PPI_GAMD]$ more log
terminate called after throwing an instance of 'std::runtime_error'
what(): Too many TI atoms--current limit: 500 atoms
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7f9c109a5dfd in ???
#1 0x7f9c109a5013 in ???
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 04 2022 - 13:33:26 PDT
