Hi,
I am trying to calculate phonon spectrum but getting this error. Please help…Thanks in advance
AMMPS (14 May 2012)
Reading data file …
orthogonal box = (-57.51 -55.339 -100) to (57.51 55.339 100)
2 by 1 by 2 MPI processor grid
200 atoms
Setting up run …
Memory usage per processor = 2.51883 Mbytes
Step Temp TotEng Press Lx Ly Lz
0 200 -1208.6965 -48.003576 115.02 110.67804 200
1000 0.30722035 -1221.2888 7.9247677 115.02 110.67804 200
ERROR on proc 0: Singular matrix in complex GaussJordan! (fix_phonon.cpp:802)
ERROR on proc 1: Singular matrix in complex GaussJordan! (fix_phonon.cpp:802)
ERROR on proc 3: Singular matrix in complex GaussJordan! (fix_phonon.cpp:802)
ERROR on proc 2: Singular matrix in complex GaussJordan! (fix_phonon.cpp:802)
rank 2 in job 1 beo-20_54744 caused collective abort of all ranks
exit status of rank 2: killed by signal 9
My input file and datafile are as
Input file:
MD Run Graphene&CarbonNanotube
dimension 3
boundary p p f
units metal
atom_style atomic
read_data data.tersoff
Potential-------------------------------------------------------------------
pair_style airebo 3.5 0 1
pair_coeff * * CH.airebo C
neighbor 2.0 nsq
Initial velocities-----------------------------------------------------------
velocity all create 200 1234 dist gaussian mom yes rot yes
fix 1 all nvt temp 0.1 .1 0.1
fix 4 all phonon 10 1 1000 map.in phonon
thermo 1000
thermo_style custom step temp etotal press lx ly lz
timestep 0.001
#dump 1 all xyz 1000 AVS74GE.xyz
run 10000
Datafile:
Graphene-Sheet Thermal Scaling Properties
200 atoms
1 atom types
-57.5099982619286 57.5099982619286 xlo xhi
-55.3390216293656 55.3390216293656 ylo yhi
-100.0000 100.0000 zlo zhi
Masses
1 12.0107
Atoms
1 1 -0.5679999828338623E+02 -0.5472414361126155E+02 0
2 1 -0.5395999836921692E+02 -0.5472414361126155E+02 0