After I got the tests to run, I started working my way through the tutorial. \u00a0Specifically, I am trying part 4. \u00a0I managed to get to\u00a0step 18 before I ran into problems. \u00a0In step 18, we are trying to generate the inital conditions for NewtonX to use. \u00a0To do this you run a line of code:<\/p>\n
This line of code immediately spits out a message which is a number in brackets followed by another number. \u00a0The numbers change each time. \u00a0It then prints a message saying initcond.pl is dying now. \u00a0At this point, the console freezes and does not respond until you abort with ctrl-c. \u00a0It then spits out an exit code, “Exit 255.” (Which I have been unable to find more information on).<\/p>\n To try to figure out what was wrong, I examined the initcond.log file. \u00a0So far I have gotten two different messages which seem to alternate with no real reason. \u00a0The first occurs early in the run and says: Cheking geometry lines<\/p>\n Searching for qvector...<\/p>\n qvector does not exist<\/p>\n Creating qvector... The second error happens later in the run and says: Vertical energies with Gaussian 09<\/p>\n Starting .\u00a0 $g09root\/g09\/bsd\/g09.profile;$g09root\/g09\/g09 gaussian.com at Tue Nov 22 08:21:30 PST 2016<\/p>\n Finished .\u00a0 $g09root\/g09\/bsd\/g09.profile;$g09root\/g09\/g09 gaussian.com with ERROR at Tue Nov 22 08:21:30 PST 2016<\/p>\n Finished run_g09_initcond.pl with ERROR at Tue Nov 22 08:21:30 PST 2016 So far I haven’t been able to figure out when one error occurs versus the other. \u00a0There doesn’t seem to be any particular logic to it.<\/p>\n -Kristine<\/p>\n <\/p>\n","protected":false},"excerpt":{"rendered":" After I got the tests to run, I started working my way through the tutorial. \u00a0Specifically, I am trying part 4. \u00a0I managed to get to\u00a0step 18 before I ran into problems. \u00a0In step 18, we are trying to generate … Continue reading $NX\/initcond.pl >initcond.log &<\/code><\/p>\n
\n
\nCheking input files<\/p>\n
\n<\/code>
\nIt appears to die while trying to make the missing qvector. \u00a0The qvector it is referring to used to be a file in version 1.1 that contained the quantum vibrational number, but it isn’t referenced at all in 1.4.<\/p>\n
\n
\nStarting run_g09_initcond.pl at Tue Nov 22 08:21:30 PST 2016<\/p>\n
\n<\/code>
\nThis error seems to be referring to the same issue with NewtonX inserting an extra \/g09\/ which we were seeing earlier. \u00a0However, when I tried using the same set of variable definitions which worked in the tests, it did not change anything. \u00a0Also, I poked around in the file and found the same qvector error as earlier but instead of crashing after creating the qvector, it continued successfully. \u00a0So it seems like that error is one that it can sometimes get past.<\/p>\n