Hi all
For my simulations I generally use the ewald option for all my simulations using long range electrostatics.
When I tried to run the same simulations with pppm, I get the following error :
lmp_hpc4_113:23088 terminated with signal 11 at PC=8d1414 SP=7fbfffc490. Backtrace:
…/src/lmp_hpc4_113(_ZN9LAMMPS_NS4PPPMC1EPNS_6LAMMPSEiPPc+0x216)[0x8d1414]
…/src/lmp_hpc4_113(_ZN9LAMMPS_NS5Force10new_kspaceEiPPcPKcRi+0x501)[0x6a96a9]
…/src/lmp_hpc4_113(_ZN9LAMMPS_NS5Force13create_kspaceEiPPcPKc+0x6f)[0x6a90fd]
…/src/lmp_hpc4_113(_ZN9LAMMPS_NS5Input15execute_commandEv+0x11da)[0x6cb9ca]
…/src/lmp_hpc4_113(_ZN9LAMMPS_NS5Input4fileEv+0x364)[0x6c9eb2]
…/src/lmp_hpc4_113(main+0x8c)[0x6e2998]
/lib64/tls/libc.so.6(__libc_start_main+0xdb)[0x378f91c4cb]
…/src/lmp_hpc4_113(__gxx_personality_v0+0xa2)[0x47d
This I believe has got to do something with the options I use for compiling lammps.
After reading an earlier thread : http://lammps.sandia.gov/threads/msg24889.html
I tried changing -DFFT_FFTW to -DFFT_NONE and -DFFT_SINGLE in the Makefile
but that does not seem to change things
Did anyone else run into a similar problem? How do I go about it?
Hi all
For my simulations I generally use the ewald option for all my simulations
using long range electrostatics.
When I tried to run the same simulations with pppm, I get the following
error :
lmp_hpc4_113:23088 terminated with signal 11 at PC=8d1414 SP=7fbfffc490.
Backtrace:
../src/lmp_hpc4_113(_ZN9LAMMPS_NS4PPPMC1EPNS_6LAMMPSEiPPc+0x216)[0x8d1414]
../src/lmp_hpc4_113(_ZN9LAMMPS_NS5Force10new_kspaceEiPPcPKcRi+0x501)[0x6a96a9]
../src/lmp_hpc4_113(_ZN9LAMMPS_NS5Force13create_kspaceEiPPcPKc+0x6f)[0x6a90fd]
../src/lmp_hpc4_113(_ZN9LAMMPS_NS5Input15execute_commandEv+0x11da)[0x6cb9ca]
../src/lmp_hpc4_113(_ZN9LAMMPS_NS5Input4fileEv+0x364)[0x6c9eb2]
../src/lmp_hpc4_113(main+0x8c)[0x6e2998]
/lib64/tls/libc.so.6(__libc_start_main+0xdb)[0x378f91c4cb]
../src/lmp_hpc4_113(__gxx_personality_v0+0xa2)[0x47d
This I believe has got to do something with the options I use for compiling
lammps.
After reading an earlier thread : http://lammps.sandia.gov/threads/msg24889.html
I tried changing -DFFT_FFTW to -DFFT_NONE and -DFFT_SINGLE in the Makefile
but that does not seem to change things
Did anyone else run into a similar problem? How do I go about it?
it is difficult to make any suggestions, since you are not providing
any really useful information.
please let us know:
- which version of LAMMPS are you using?
- if it is not the latest version, have you tried updating?
- what platform are you running on and what compiler / compilerflags
are you using?
- can you reproduce the problem with any of the example inputs shipped
with LAMMPS?
- if not, please provide a small, complete and representative input
deck that can reproduce this issue.
without these *essential* pieces of information, it is next to
impossible to provide any decent help.
from looking at the stack trace, it looks like your executable dies
during the creation of the PPPM class, which is a bit unusual, since
there isn't really much happening there.
Hi
Thanks for the suggestions Axel.
I was using the 16 Aug 2012 version of lammps.
I upgraded to the 27th Jan 2013 version, and its working now !
I shall try to provide more relevant information in case I run into similar problems in the future.
Thanks
Sweta