[molpro-user] ss-sr-caspt2 geometry optimization output problems
Benj FitzPatrick
benjfitz at uchicago.edu
Mon May 21 04:58:43 BST 2007
Hello,
I am using an mpp version of 2006.1 (patchlevel 71 and 82) on amd64 with tcgmsg.
When I run ss-sr-caspt2 geometry optimization with more than one processor the
output file shows some strange features. For two processors the output file has
two of each geometry opt. step summary and some of the other lines are
duplicated as well. For three or four processors the repeated lines start
getting mixed up (see example below), and some lines are just omitted. This is
especially bad because not all of the final parameters are printed after the
optimization finishes.
I tried ms-mr-caspt2 and I do not have this problem.
Please let me know if there is a change I should try or if my input files are
incorrect (and that's causing these problems).
Thanks,
Benj FitzPatrick
University of Chicago
output when using 3 processors
----------------------------
Optimization point 9
Variable Last Current Next
Gradient Hessian
Optimization point 9
Optimization point 9
Variable Last Current Next
Gradient Hessian
B3 / ANGSTROM 1.34301995 1.34301786 1.34301809
0.00000004 1.85392427
A1 / DEGREE 121.13649469 121.13556020 121.13560845
0.00000000 0.00005911
A2 / DEGREE 122.20964710 122.20889970 122.20890962
0.00000000 0.00006444
B2 / ANGSTROM 1.08032736 1.08032599 1.08032601
0.00000006 1.30079915
D1 / DEGREE 186.99038494 187.00871861 187.00822254
0.00000000 0.00000722
A1 / DEGREE 121.13649469 121.13556020 121.13560845
0.00000000 0.00005911
D1 / DEGREE 186.99038494 187.00871861 187.00822254
0.00000000 0.00000722
B3 / ANGSTROM 1.34301995 1.34301786 1.34301809
0.00000004 1.85392427
B4 / ANGSTROM 1.18445572 1.18446678 1.18446612
0.00000001 3.03602497
A2 / DEGREE 122.20964710 122.20889970 122.20890962
0.00000000 0.00006444
A3 / DEGREE 157.36778485 157.36470019 157.36486582
0.00000000 0.00004977
B5 / ANGSTROM 2.18953160 2.18945568 2.18946036
0.00000024 -0.02538181
D2 / DEGREE 22.71106534 22.71714546 22.71752541
0.00000000 0.00000609
A4 / DEGREE 99.49572903 99.49827642 99.49800288
0.00000000 0.00006132
A3 / DEGREE 157.36778485 157.36470019 157.36486582
0.00000000 0.00004977
D3 / DEGREE -153.91697327 -153.93091597 -153.92993061
0.00000000 0.00000865
D2 / DEGREE 22.71106534 22.71714546 22.71752541
0.00000000 0.00000609
D3 / DEGREE -153.91697327 -153.93091597 -153.92993061
0.00000000 0.00000865
B5 / ANGSTROM 2.18953160 2.18945568 2.18946036
0.00000024 -0.02538181
B6 / ANGSTROM 1.07692549 1.07692487 1.07692480
0.00000000 1.33580817
A4 / DEGREE 99.49572903 99.49827642 99.49800288
0.00000000 0.00006132
A5 / DEGREE 105.57205610 105.55302952 105.55412675
0.00000000 0.00002028
B7 / ANGSTROM 1.07981155 1.07981136 1.07981145
-0.00000003 1.31073116
D4 / DEGREE 40.29650802 40.40338897 40.39849234
0.00000000 0.00005623
A6 / DEGREE 93.31742035 93.31790992 93.31756481
0.00000000 0.00002024
A5 / DEGREE 105.57205610 105.55302952 105.55412675
0.00000000 0.00002028
D5 / DEGREE -79.83737817 -79.72612410 -79.73125210
0.00000001 0.00005887
D4 / DEGREE 40.29650802 40.40338897 40.39849234
0.00000000 0.00005623
D5 / DEGREE -79.83737817 -79.72612410 -79.73125210
0.00000001 0.00005887
B7 / ANGSTROM 1.07981155 1.07981136 1.07981145
-0.00000003 1.31073116
B8 / ANGSTROM 1.07747512 1.07747435 1.07747432
0.00000011 1.33007989
A6 / DEGREE 93.31742035 93.31790992 93.31756481
0.00000000 0.00002024
A7 / DEGREE 97.21140744 97.22676440 97.22596798
0.00000000 0.00002330
Convergence: 0.00000000 (line search) 0.00015339
0.00000062 (total)
B8 / ANGSTROM 1.07747512 1.07747435 1.07747432
0.00000011 1.33007989
Convergence: 0.00000000 (line search) 0.00015339
0.00000062 (total)
A7 / DEGREE 97.21140744 97.22676440 97.22596798
0.00000000 0.00002330
D6 / DEGREE 161.87278672 161.98079773 161.97597328
0.00000000 0.00005749
Convergence: 0.00000000 (line search) 0.00015339
0.00000062 (total)
Geometry written to block 10 of record 700
Geometry written to block 10 of record 700
Geometry written to block 10 of record 700
Geometry written to block 10 of record 700
input file
-------------
***,2 state mcscf/rs2 calc of ketene to c2h5 co starting from reactants***
memory,200,M;
file,2,ts3-opt-srs2-18_11-c.wfu
gprint,civector;
B1= 1.06625631
B2= 1.07479743
B3= 1.33994937
B4= 1.15915581
B5= 2.12
B6= 1.07161544
B7= 1.07694606
B8= 1.07694934
A1= 119.97819271
A2= 116.71597192
A3= 147.63000000
A4= 101.40466512
A5= 109.36893489
A6= 98.89117279
A7= 97.88813305
D1= 162.00000000
D2= 45.00
D3= -130.0
D4= 35.0000
D5= -90.0000
D6= 150.0000
geometry
ang;
nosym;
C;
H, 1, B1;
H, 1, B2, 2, A1;
C, 1, B3, 2, A2, 3, D1;
O, 4, B4, 1, A3, 3, D2;
C, 4, B5, 1, A4, 3, D3;
H, 6, B6, 4, A5, 1, D4;
H, 6, B7, 4, A6, 1, D5;
H, 6, B8, 4, A7, 1, D6;
end
basis=6-311G**;
{hf;
wf,31,1,1}
{mcscf;
occ,18;
closed,11;
wf,31,1,1;
state,2;
cpmcscf,grad,state=1.1}
optg,root=2,step=1.d-7,gradient=1.d-7,numhess=5;
frequencies;
basis=vtz;
{mcscf;
occ,18;
closed,11;
wf,31,1,1;
state,2;
save,2140.2;
canonical,ci;
save,2141.2,canonical}
{rs2,mix=2,INIT;
orbital,2141.2;
state,1,1}
{rs2,mix=2,INIT;
state,1,1}
optg,root=2,step=1.d-7,gradient=1.d-7,numhess=5;
frequencies;
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