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hg08 / hb_ihb

Instantaneous hydrogen bond dynamics
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Index problem for surf array #146

Closed hg08 closed 2 months ago

hg08 commented 2 months ago 
 boxsize:   21.729972000000000        21.729972000000000        108.64986000000000     
   4.0000000000000001E-002
 filename: 343h2o-240ps-mbx-pol_s5                                                                                                                                                                                 
 pos_filename: 343h2o-240ps-mbx-pol.xyz                                                                                                                                                                                
 nmo_start:         5000
 nmo_end:         6000
 nat:        1029
 ns:            1
 boxsize=    21.729972000000000        21.729972000000000        108.64986000000000     
 filename= 343h2o-240ps-mbx-pol_s5                                                                                                                                                                                 
 Total numFrames        1001
 End of trajectory reading.
At line 66 of file src/molecules_in_interface.f95
Fortran runtime error: Index '1871' of dimension 2 of array 'surf_info' above upper bound of 1849

Error termination. Backtrace:
#0  0x7fd2ca3b4960 in ???
#1  0x7fd2ca3b54d9 in ???
#2  0x7fd2ca3b5ad6 in ???
#3  0x56452e23160e in molecules_in_interface_
    at src/molecules_in_interface.f95:66
#4  0x56452e230658 in main_interface
    at src/main.f95:144
#5  0x56452e230b4c in main
    at src/main.f95:11
mv: cannot stat '343h2o-240ps-mbx-pol_*': No such file or directory
mv: cannot stat 'recentered*.xyz': No such file or directory

When run ./01_run_case1_8A.sh meet the error.