I’m using WSL Ubuntu 18.06 4gb RAM intel core i5 cpu.
When I’m using cubeprop to make cube files I find some strange thing happen.
-
C5(dia),in
memory 1200 mb
set basis cc-pVDZ
molecule {
0 1
C -1.90745 0.61505 0.39802
C -2.22456 1.28892 1.76257
C -3.03939 0.94111 -0.61640
C -0.55424 1.15475 -0.14437
C -1.81162 -0.92460 0.59030
}
E,wfn = energy(‘B3LYP’,return_wfn=True)
cubeprop(wfn) -
C5(linear).in
memory 1200 mb
set basis cc-pVDZ
molecule {
0 1
C -4.91649 1.96318 0.00000
C -3.38567 1.96348 0.00000
C -1.85917 1.96378 0.00000
C -0.33268 1.96406 0.00000
C 1.19814 1.96435 0.00000
}
E,wfn = energy(‘B3LYP’,return_wfn=True)
cubeprop(wfn)
The first input file well done but the second input file had some error message.
This is an error message.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libpcm.so.1 00007F1248E7CA15 Unknown Unknown Unknown
libpcm.so.1 00007F1248E7A637 Unknown Unknown Unknown
libpcm.so.1 00007F1248D92F32 Unknown Unknown Unknown
libpcm.so.1 00007F1248D92D86 Unknown Unknown Unknown
libpcm.so.1 00007F1248D6138D Unknown Unknown Unknown
libpcm.so.1 00007F1248D6475D Unknown Unknown Unknown
libpthread.so.0 00007F12545F2890 Unknown Unknown Unknown
libc.so.6 00007F1253A9F208 Unknown Unknown Unknown
core.so 00007F125074BDF4 Unknown Unknown Unknown
core.so 00007F125074B283 Unknown Unknown Unknown
core.so 00007F125074CFF2 Unknown Unknown Unknown
core.so 00007F1250753628 Unknown Unknown Unknown
core.so 00007F12507527C8 Unknown Unknown Unknown
core.so 00007F124F7C1321 Unknown Unknown Unknown
core.so 00007F124F77F0DC Unknown Unknown Unknown
libpython2.7.so.1 00007F1254901FA4 Unknown Unknown Unknown
libpython2.7.so.1 00007F1254902C3E Unknown Unknown Unknown
libpython2.7.so.1 00007F12549021F7 Unknown Unknown Unknown
libpython2.7.so.1 00007F1254902C3E Unknown Unknown Unknown
libpython2.7.so.1 00007F1254902D52 Unknown Unknown Unknown
libpython2.7.so.1 00007F12549219AC Unknown Unknown Unknown
libpython2.7.so.1 00007F12548FF662 Unknown Unknown Unknown
libpython2.7.so.1 00007F1254902C3E Unknown Unknown Unknown
libpython2.7.so.1 00007F1254902D52 Unknown Unknown Unknown
libpython2.7.so.1 00007F1254923450 Unknown Unknown Unknown
libpython2.7.so.1 00007F125492362F Unknown Unknown Unknown
libpython2.7.so.1 00007F1254938FD4 Unknown Unknown Unknown
libc.so.6 00007F1253A41B97 Unknown Unknown Unknown
python 0000000000400729 Unknown Unknown Unknown
Do you know what made difference between two input file?