CCL:G: G- Stop at L103

[xunlei ding <dingxunlei|,|gmail.com>]

 Sent to CCL by: xunlei ding [dingxunlei/a\gmail.com]
 Dear Rajagopalan,
 Thank you for your reply!
 The test calculation is DFT with a basis set "171 basis functions,
 322 primitive gaussians,   189 cartesian basis functions".
 For most cases it finishes  within several hours after about 30
 optimization steps.
 But sometimes, it stopped at L103 after some optimization steps.
 I think it will be at L103 forever if I don't kill it (because after
 more than 5hours it is still at L103).
 Best regards,
 Ding
 2009/2/13 Rajagopalan S. r.subramanian- -ipc.uni-stuttgart.de
 <owner-chemistry _ ccl.net>:
 >
 > Sent to CCL by: "Rajagopalan S."
 [r.subramanian]^[ipc.uni-stuttgart.de]
 > Hi, i think you have to increase your computation time..how big is your
 > molecule? how much time did you already used for calculation?
 >
 >
 > xunlei ding dingxunlei#%#gmail.com wrote:
 >>
 >> Sent to CCL by: xunlei ding [dingxunlei###gmail.com]
 >> Dear CCLers,
 >>
 >> Sometimes the G03 jobs halt at L103 and the last two lines of the
 >> output file are
 >> "
 >>
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad"
 >> and "Berny optimization.".
 >> The jobs will not stop unless I kill them.
 >> Does anybody know how to solve this problem?
 >>
 >> Best regards,
 >> Dinghttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences:
 > http://server.ccl.net/chemistry/announcements/conferences/>;
 >
 >