I am performing GCMC simulations on hMOFs database. Before going for bulk simulations i try performing it on single MOF but keep getting following error:
_symmetry_space_group_name_H-M: P1 found space group: 1
_symmetry_Int_Tables_number: 1
space group found from symmetry elements: 1 (nr elements: 1)
_cell_length_a: 21.395362
_cell_length_b: 12.759400
_cell_length_c: 21.395355
_cell_length_alpha: 89.986153
_cell_length_beta: 89.956060
_cell_length_gamma: 90.030564
End reading cif-file
Shift all potentials
Cannot open /public1/home/sch0305/Group/mishaal/soft/RASPA2-master/install/share/raspa/molecules/ExampleDefinitions/CO2.def/CO2.def. Error: Not a directory.
Although I have checked the path in simulation.input file, the correct path is /public1/home/sch0305/Group/mishaal/soft/RASPA2-master/install/share/raspa/molecules/ExampleDefinitions/CO2.def but raspa is looking for it in different path. I tried doing al troubleshoot steps but still get same error. Is there anything I am doing wrong which I am unaware of? Please if someone knows any solution let me know. I have been stuck on it for a long time.
I am performing GCMC simulations on hMOFs database. Before going for bulk simulations i try performing it on single MOF but keep getting following error:
_symmetry_space_group_name_H-M: P1 found space group: 1
_symmetry_Int_Tables_number: 1
space group found from symmetry elements: 1 (nr elements: 1)
_cell_length_a: 21.395362
_cell_length_b: 12.759400
_cell_length_c: 21.395355
_cell_length_alpha: 89.986153
_cell_length_beta: 89.956060
_cell_length_gamma: 90.030564
End reading cif-file
Shift all potentials
Cannot open /public1/home/sch0305/Group/mishaal/soft/RASPA2-master/install/share/raspa/molecules/ExampleDefinitions/CO2.def/CO2.def. Error: Not a directory.
Although I have checked the path in simulation.input file, the correct path is /public1/home/sch0305/Group/mishaal/soft/RASPA2-master/install/share/raspa/molecules/ExampleDefinitions/CO2.def but raspa is looking for it in different path. I tried doing al troubleshoot steps but still get same error. Is there anything I am doing wrong which I am unaware of? Please if someone knows any solution let me know. I have been stuck on it for a long time.