| Revision | 8aed17d144bfead4348bed481f8676e016620f4e (tree) |
|---|---|
| Time | 2012-11-29 12:48:02 |
| Author | Katsuhiko Nishimra <ktns.87@gmai...> |
| Commiter | Katsuhiko Nishimra |
Update the reference of BFGS optimization test. #28764
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1150 1136aad2-a195-0410-b898-f5ea1d11b9d8
test/c2h6_pm3pddg_opt_bfgs.dat (diff)| @@ -1,6 +1,6 @@ | ||
| 1 | 1 | |
| 2 | 2 | |
| 3 | - >>>>> Welcome to the MolDS world at 2012/9/13(Thu.) 14:48:47 <<<<< | |
| 3 | + >>>>> Welcome to the MolDS world at 2012/11/29(Thu.) 12:46:30 <<<<< | |
| 4 | 4 | |
| 5 | 5 | |
| 6 | 6 | ********** START: Parse input ********** |
| @@ -43,6 +43,8 @@ | ||
| 43 | 43 | Electronic eigenstate: 0 |
| 44 | 44 | Max gradient: 0.000450 |
| 45 | 45 | Rms gradient: 0.000300 |
| 46 | + Initial trust radius: 0.300000 | |
| 47 | + Max size of the optimization step: 0.300000 | |
| 46 | 48 | |
| 47 | 49 | Input terms: |
| 48 | 50 | theory | pm3/pddg | theory_end | scf | max_iter | 50 | rms_density | 0.000001 | damping_thresh | 1.0 | |
| @@ -58,19 +60,19 @@ h | 1.7519 | -1.0401 | -0.1000 | geometry_end | | ||
| 58 | 60 | |
| 59 | 61 | ********** START: Geometry optimization ********** |
| 60 | 62 | ********** START: PM3/PDDG-SCF ********** |
| 61 | -SCF iter=0: RMS density=5.291502622129184 | |
| 63 | +SCF iter=0: RMS density=5.291502622129181 | |
| 62 | 64 | SCF iter=1: RMS density=1.776302500713477 |
| 63 | -SCF iter=2: RMS density=0.953825787215979 | |
| 64 | -SCF iter=3: RMS density=0.523019383342596 | |
| 65 | -SCF iter=4: RMS density=0.287694781515639 | |
| 66 | -SCF iter=5: RMS density=0.158473555927061 | |
| 67 | -SCF iter=6: RMS density=0.001365259404965 | |
| 68 | -SCF iter=7: RMS density=0.000269846866975 | |
| 69 | -SCF iter=8: RMS density=0.000098252575194 | |
| 70 | -SCF iter=9: RMS density=0.000042078671256 | |
| 71 | -SCF iter=10: RMS density=0.000013333148837 | |
| 72 | -SCF iter=11: RMS density=0.000002624318416 | |
| 73 | -SCF iter=12: RMS density=0.000000435961070 | |
| 65 | +SCF iter=2: RMS density=0.953825787215982 | |
| 66 | +SCF iter=3: RMS density=0.523019383342597 | |
| 67 | +SCF iter=4: RMS density=0.287694781515640 | |
| 68 | +SCF iter=5: RMS density=0.158473555927059 | |
| 69 | +SCF iter=6: RMS density=0.001365259404937 | |
| 70 | +SCF iter=7: RMS density=0.000269846866901 | |
| 71 | +SCF iter=8: RMS density=0.000098252575166 | |
| 72 | +SCF iter=9: RMS density=0.000042078671248 | |
| 73 | +SCF iter=10: RMS density=0.000013333148836 | |
| 74 | +SCF iter=11: RMS density=0.000002624318414 | |
| 75 | +SCF iter=12: RMS density=0.000000435961069 | |
| 74 | 76 | |
| 75 | 77 | |
| 76 | 78 |
| @@ -119,7 +121,7 @@ SCF iter=12: RMS density=0.000000435961070 | ||
| 119 | 121 | Mulliken charge: 6 H 1.000000e+00 9.774623e-02 |
| 120 | 122 | Mulliken charge: 7 H 1.000000e+00 1.088898e-01 |
| 121 | 123 | |
| 122 | - Elapsed time(omp) for the SCF = 0.045704[s]. | |
| 124 | + Elapsed time(omp) for the SCF = 0.191386[s]. | |
| 123 | 125 | ********** DONE: PM3/PDDG-SCF ********** |
| 124 | 126 | |
| 125 | 127 |
| @@ -221,7 +223,7 @@ actual/expected energy change = 1.197396 | ||
| 221 | 223 | ========== START: BFGS step 2 |
| 222 | 224 | |
| 223 | 225 | Eigenvalues of the raw Hessian: |
| 224 | --9.997299e-15, 9.043752e-02, 2.937907e-01, 3.295345e-01, 4.360719e-01, 6.517775e-01 | |
| 226 | +-9.575227e-14, 9.043752e-02, 2.937907e-01, 3.295345e-01, 4.360719e-01, 6.517775e-01 | |
| 225 | 227 | 8.583470e-01, 1.188766e+00, 1.244581e+00, 1.253923e+00, 1.265613e+00, 1.280728e+00 |
| 226 | 228 | 1.299607e+00, 1.370861e+00, 1.373263e+00, 1.434081e+00, 1.445124e+00, 1.577504e+00 |
| 227 | 229 | 1.000000e+03, 1.000000e+03, 1.000000e+03, 1.000000e+03, 1.000000e+03, 1.000000e+03 |
| @@ -1923,12 +1925,12 @@ Trust radius is 0.300000 | ||
| 1923 | 1925 | Mulliken charge: 7 H 1.000000e+00 8.566561e-02 |
| 1924 | 1926 | |
| 1925 | 1927 | |
| 1926 | -actual energy change = -6.032881e-06 | |
| 1928 | +actual energy change = -6.032882e-06 | |
| 1927 | 1929 | expected energy change = -4.208176e-06 |
| 1928 | 1930 | actual/expected energy change = 1.433610 |
| 1929 | 1931 | |
| 1930 | 1932 | ====== Optimization Logs ====== |
| 1931 | - Energy difference: -6.032881e-06 [a.u.] | |
| 1933 | + Energy difference: -6.032882e-06 [a.u.] | |
| 1932 | 1934 | Max gradient: 1.024811e-03 [a.u.] |
| 1933 | 1935 | Rms gradient: 4.592333e-04 [a.u.] |
| 1934 | 1936 |
| @@ -2272,7 +2274,7 @@ Trust radius is 0.300000 | ||
| 2272 | 2274 | |
| 2273 | 2275 | |
| 2274 | 2276 | actual energy change = -2.875061e-06 |
| 2275 | -expected energy change = -1.998988e-06 | |
| 2277 | +expected energy change = -1.998989e-06 | |
| 2276 | 2278 | actual/expected energy change = 1.438258 |
| 2277 | 2279 | |
| 2278 | 2280 | ====== Optimization Logs ====== |
| @@ -2532,12 +2534,12 @@ Trust radius is 0.300000 | ||
| 2532 | 2534 | Mulliken charge: 7 H 1.000000e+00 8.543411e-02 |
| 2533 | 2535 | |
| 2534 | 2536 | |
| 2535 | -actual energy change = -1.922559e-07 | |
| 2537 | +actual energy change = -1.922560e-07 | |
| 2536 | 2538 | expected energy change = -1.519187e-07 |
| 2537 | -actual/expected energy change = 1.265518 | |
| 2539 | +actual/expected energy change = 1.265519 | |
| 2538 | 2540 | |
| 2539 | 2541 | ====== Optimization Logs ====== |
| 2540 | - Energy difference: -1.922559e-07 [a.u.] | |
| 2542 | + Energy difference: -1.922560e-07 [a.u.] | |
| 2541 | 2543 | Max gradient: 2.189467e-04 [a.u.] |
| 2542 | 2544 | Rms gradient: 1.038228e-04 [a.u.] |
| 2543 | 2545 |
| @@ -2547,14 +2549,14 @@ actual/expected energy change = 1.265518 | ||
| 2547 | 2549 | |
| 2548 | 2550 | ********** DONE: Geometry optimization ********** |
| 2549 | 2551 | Summary for memory usage: |
| 2550 | - Max Heap: 0.173856[MB]. | |
| 2552 | + Max Heap: 0.304280[MB]. | |
| 2551 | 2553 | Current Heap(Leaked): 0.000000[MB]. |
| 2552 | 2554 | |
| 2553 | 2555 | |
| 2554 | 2556 | >>>>> The MolDS finished normally! <<<<< |
| 2555 | - >>>>> CPU time: 12.65[s]. <<<<< | |
| 2556 | - >>>>> Elapsed time: 13[s]. <<<<< | |
| 2557 | - >>>>> Elapsed time(OMP): 12.6738[s]. <<<<< | |
| 2557 | + >>>>> CPU time: 5.91[s]. <<<<< | |
| 2558 | + >>>>> Elapsed time: 1[s]. <<<<< | |
| 2559 | + >>>>> Elapsed time(OMP): 1.40282[s]. <<<<< | |
| 2558 | 2560 | >>>>> See you. <<<<< |
| 2559 | 2561 | |
| 2560 | 2562 |
Fork