When I installed according to the steps on QUIP’s official website (exactly the same), I encounter the following problems during simulation. Following is the in file I adopted.
xml file is from Deringer’s model(aC_GAP_data_main\training\full_das\carbon.xml)
units metal dimension 3 atom_style atomic boundary p p p # create region including Fixed layer, Constant temperature layer, Newton layer # whole system region box block -0.446 31.7 -0.446 31.7 -38 80 units box create_box 1 box lattice diamond 3.56683 # for cutting1 tool region bulkn block 0 31.4 0 31.4 -34 -10 units box # create atoms create_atoms 1 region bulkn units box # set mass for all atoms mass 1 12.0110 neighbor 2.0 bin #2.0nm neigh_modify every 1 delay 5 check yes # add interacions pair_style quip pair_coeff * * carbon.xml "IP GAP label=GAP_2016_10_18_60_23_11_22_108" 1 timestep 0.0005 fix 1 all nve run 10
When I run with these files, something is wrong. The first figure shows the error message of single-core operation, the second figure shows the error message of multi-core operation, and the third figure shows single-core operation detected by Valgrind.
The correctness of in file has been verified much times with xml file in LAMMPS’s examples and CEDIP. Further testing revealed that the offending code was in line 9 of the in file. When I replaced this line with “region box block -0.446 10 -0.446 10 -38 80 units box” , everything is OK.
The simulation speed is too slow to satisfy my requirements.
Each step takes three to five minutes(About 4000 atoms) and four cores require as much computation time as a single core. I don’t know what’s wrong with my QUIP installation or Parallel computing.
I test some xml files and found that all parallel operations did not improve the speed, but my installation steps are exactly the same as the official website. What might be the problem?