Dear Axel, Steve and all lammps users
This thread is further to my post “Error: Invalid fix style for fix move rotate”. In that thread, it was established that fix move rotate only became available in late 2009 so I need to use a later version of lammps than the May 2009 version I had been using.
I have now tried to install the Aug2013 version of LAMMPs. But this has caused a new problem!
The problem is because we are using a customisation of the pair_airebo.cpp file
Our pair_airebo.cpp file works fine with lammpsMay09 but it appears that changes made since in lammps have caused our potential to be incompatible.
What I would love to know is whether someone can look at the error messages below (that I got while ‘making lammps’) and tell me at what time lammps changed to cause the incompatibility (as I say my pair_airebo.cpp worked fine with the May09 version).
This would save me having to install many versions of lammps since may09 to see which ones work.
Thanks a lot guys
Daniel
This is what I got when I tried to make lammps on our supercomputer (called stoney)
make stoney
make[1]: Entering directory `/ichec/work/uleng018b/lammps-09Aug13_rn/src/Obj_stoney’
mpicxx -O3 -msse3 -axSSE4.2 -DLAMMPS_GZIP -DMPICH_SKIP_MPICXX -DFFT_FFTW -I/ichec/packages/intel/composerxe_mkl/2011.9.293/composer_xe_2011_sp1.9.293/mkl/include/fftw -c …/pair_airebo.cpp
…/pair_airebo.cpp(37): warning #47: incompatible redefinition of macro “MIN” (declared at line 34 of “…/pointers.h”)
#define MIN(a,b) ((a) < (b) ? (a) : (b))
^
…/pair_airebo.cpp(38): warning #47: incompatible redefinition of macro “MAX” (declared at line 35 of “…/pointers.h”)
#define MAX(a,b) ((a) > (b) ? (a) : (b))
^
…/pair_airebo.cpp(99): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_int_array”
memory->destroy_2d_int_array(setflag);
^
…/pair_airebo.cpp(100): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_double_array”
memory->destroy_2d_double_array(cutsq);
^
…/pair_airebo.cpp(101): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_double_array”
memory->destroy_2d_double_array(cutljsq);
^
…/pair_airebo.cpp(102): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_double_array”
memory->destroy_2d_double_array(lj1);
^
…/pair_airebo.cpp(103): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_double_array”
memory->destroy_2d_double_array(lj2);
^
…/pair_airebo.cpp(104): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_double_array”
memory->destroy_2d_double_array(lj3);
^
…/pair_airebo.cpp(105): error: class “LAMMPS_NS::Memory” has no member “destroy_2d_double_array”
memory->destroy_2d_double_array(lj4);
^
…/pair_airebo.cpp(137): error: identifier “virial_compute” is undefined
if (vflag_fdotr) virial_compute();
^
…/pair_airebo.cpp(149): error: class “LAMMPS_NS::Memory” has no member “create_2d_int_array”
setflag = memory->create_2d_int_array(n+1,n+1,“pair:setflag”);
^
…/pair_airebo.cpp(154): error: class “LAMMPS_NS::Memory” has no member “create_2d_double_array”
cutsq = memory->create_2d_double_array(n+1,n+1,“pair:cutsq”);
^
…/pair_airebo.cpp(158): error: class “LAMMPS_NS::Memory” has no member “create_2d_double_array”
cutljsq = memory->create_2d_double_array(2,2,“pair:cutljsq”);
^
…/pair_airebo.cpp(159): error: class “LAMMPS_NS::Memory” has no member “create_2d_double_array”
lj1 = memory->create_2d_double_array(2,2,“pair:lj1”);
^
…/pair_airebo.cpp(160): error: class “LAMMPS_NS::Memory” has no member “create_2d_double_array”
lj2 = memory->create_2d_double_array(2,2,“pair:lj2”);
^
…/pair_airebo.cpp(161): error: class “LAMMPS_NS::Memory” has no member “create_2d_double_array”
lj3 = memory->create_2d_double_array(2,2,“pair:lj3”);
^
…/pair_airebo.cpp(162): error: class “LAMMPS_NS::Memory” has no member “create_2d_double_array”
lj4 = memory->create_2d_double_array(2,2,“pair:lj4”);
^
…/pair_airebo.cpp(196): error #165: too few arguments in function call
error->all(“Incorrect args for pair coefficients”);
^
…/pair_airebo.cpp(201): error #165: too few arguments in function call
error->all(“Incorrect args for pair coefficients”);
^
…/pair_airebo.cpp(214): error #165: too few arguments in function call
} else error->all(“Incorrect args for pair coefficients”);
^
…/pair_airebo.cpp(239): error #165: too few arguments in function call
if (count == 0) error->all(“Incorrect args for pair coefficients”);
^
…/pair_airebo.cpp(249): error #165: too few arguments in function call
error->all(“Pair style AIREBO requires atom IDs”);
^
…/pair_airebo.cpp(251): error #165: too few arguments in function call
error->all(“Pair style AIREBO requires newton pair on”);
^
…/pair_airebo.cpp(279): error #165: too few arguments in function call
if (setflag[i][j] == 0) error->all(“All pair coeffs are not set”);
^
…/pair_airebo.cpp(983): error #165: too few arguments in function call
error->one(“Neighbor list overflow, boost neigh_modify one or page”);
^
…/pair_airebo.cpp(1166): error #165: too few arguments in function call
error->one(“Neighbor list overflow, boost neigh_modify one or page”);
^
…/pair_airebo.cpp(1340): error #165: too few arguments in function call
error->one(“Neighbor list overflow, boost neigh_modify one or page”);
^
…/pair_airebo.cpp(3450): error #165: too few arguments in function call
error->one(str);
^
compilation aborted for …/pair_airebo.cpp (code 2)
make[1]: *** [pair_airebo.o] Error 2
make[1]: Leaving directory `/ichec/work/uleng018b/lammps-09Aug13_rn/src/Obj_stoney’
make: *** [stoney] Error 2
……………………………………………………………………………………………………………
Daniel Mulvihill
Government of Ireland Research Fellow,
Department of Mechanical, Aeronautical, and Biomedical Enginering,
University of Limerick