CCL:G: Restart BOMD calculations
- From: "Reza Shojaei" <shojaei81[a]gmail.com>
- Subject: CCL:G: Restart BOMD calculations
- Date: Thu, 24 Jul 2014 18:16:52 -0400
Sent to CCL by: "Reza Shojaei" [shojaei81^gmail.com]
Dear CCL users,
I am running BOMD calculations on aniline in order to produce 2000 structures.
Due to small allocated memory (3gb) the calculation has stopped at 424th
structure. Is there anyway to restart the calculation from check point file with
the current input file or I must redo it from the scratch?
the Gaussian input file was:
%nproc=20
%mem=3000mb
%chk=Aniline_bomd_b3lyp_2000_2
# b3lyp aug-cc-pvtz opt
Aniline
0 1
C 0.003373 -1.875068 0.000000
C 0.002997 -1.167817 1.197727
C 0.002997 0.219781 1.202958
C 0.002638 0.934969 0.000000
C 0.002997 0.219781 -1.202958
C 0.002997 -1.167817 -1.197727
H 0.003197 -2.955840 0.000000
H 0.002158 -1.699709 2.140109
H 0.007539 0.757751 2.143083
H 0.007539 0.757751 -2.143083
H 0.002158 -1.699709 -2.140109
H -0.273793 2.779860 0.835789
H -0.273793 2.779860 -0.835789
N 0.059571 2.328153 0.000000
--link1--
%nproc=20
%mem=3000Mb
%chk=Aniline_bomd_b3lyp_2000_2
# b3lyp aug-cc-pvtz BOMD(MaxPoints=2000,RTemp=298) geom=check IOP(1/44=740613)
Aniline
0 1