<div>Hello All</div><div><br></div><div>I used the single processor to compute the energy for QM/MM system based on HFX method but, it was very slow. So, I moved to the multiple processor and realized that total energies of SCF cycle are fluctuating too much, while the energies from single processor are very good. <br></div><div>I am using the same input file and same Machine to run the jobs. Please <br></div><div><br></div><div>Here is the output: JOB1 with single processor<br></div><div><br></div><div>SCF WAVEFUNCTION OPTIMIZATION<br><br> ----------------------------------- OT ---------------------------------------<br> Minimizer : CG : conjugate gradient<br> Preconditioner : FULL_SINGLE_INVERSE : inversion of<br> H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T<br> Precond_solver : DEFAULT<br> Line search : 2PNT : 2 energies, one gradient<br> stepsize : 0.08000000 energy_gap : 0.08000000<br> eps_taylor : 0.10000E-15 max_taylor : 4<br> ----------------------------------- OT ---------------------------------------<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 OT CG 0.80E-01 3133.5 0.06471243 -234.9706082269 -2.35E+02<br> 2 OT LS 0.96E-01 2773.5 -241.7455044098<br> 3 OT CG 0.96E-01 2789.0 0.04823574 -241.9874137089 -7.02E+00<br> 4 OT LS 0.12E+00 2788.6 -246.7568694671<br> 5 OT CG 0.12E+00 2789.7 0.02980577 -246.9404834988 -4.95E+00<br> 6 OT LS 0.12E+00 2784.0 -248.8246985305<br> 7 OT CG 0.12E+00 2784.8 0.01937891 -248.8238045756 -1.88E+00<br> 8 OT LS 0.13E+00 2791.1 -249.6414335928<br> 9 OT CG 0.13E+00 2765.9 0.01363553 -249.6441118625 -8.20E-01<br> 10 OT LS 0.14E+00 2777.5 -250.0792396158<br> 11 OT CG 0.14E+00 2790.4 0.00986011 -250.0795562577 -4.35E-01<br> 12 OT LS 0.16E+00 2788.7 -250.3396234866<br> 13 OT CG 0.16E+00 2790.0 0.00734952 -250.3449973914 -2.65E-01<br> 14 OT LS 0.17E+00 2788.3 -250.5031053621<br> 15 OT CG 0.17E+00 2787.9 0.00576010 -250.5037777769 -1.59E-01</div><div><br></div><div><br></div><div>Here is the output: JOB2 with multiple processor</div><div><br></div><div>SCF WAVEFUNCTION OPTIMIZATION<br><br> ----------------------------------- OT ---------------------------------------<br> Minimizer : CG : conjugate gradient<br> Preconditioner : FULL_SINGLE_INVERSE : inversion of<br> H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T<br> Precond_solver : DEFAULT<br> Line search : 2PNT : 2 energies, one gradient<br> stepsize : 0.08000000 energy_gap : 0.08000000<br> eps_taylor : 0.10000E-15 max_taylor : 4<br> ----------------------------------- OT ---------------------------------------<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 OT CG 0.80E-01 748.4 0.43271631 -228.8434128631 -2.29E+02<br> 2 OT LS 0.31E-01 37.8 -84.6123138724<br> 3 OT CG 0.31E-01 62.5 0.86684108 -182.8624460942 4.60E+01<br> 4 OT LS 0.69E-02 38.0 842.3878854236<br> 5 OT CG 0.69E-02 62.2 0.53244409 -220.9178381529 -3.81E+01<br> 6 OT LS 0.26E-02 38.2 -199.0914558427<br> 7 OT CG 0.26E-02 62.0 26.64499531 -214.1372723295 6.78E+00<br> 8 OT LS 0.13E-02 39.4 -200.1873516103<br> 9 OT CG 0.13E-02 62.3 1.00263765 -207.4165581972 6.72E+00<br> 10 OT LS 0.76E-03 38.8 -213.4997792888<br> 11 OT CG 0.76E-03 62.9 1.52290333 -208.3219624594 -9.05E-01<br> 12 OT LS 0.18E-03 39.0 -138.2160403949<br> 13 OT CG 0.18E-03 62.1 2.13854837 -105.7725110342 1.03E+02<br> 14 OT LS 0.71E-03 37.9 -187.1622530553<br> 15 OT CG 0.71E-03 61.8 6.37513340 -185.5173366860 -7.97E+01<br> 16 OT LS 0.30E-03 38.0 -58.1197026470<br> 17 OT CG 0.30E-03 62.1 0.83830451 -84.8632950409 1.01E+02<br> 18 OT LS 0.92E-04 38.0 -79.0240514640<br> 19 OT CG 0.92E-04 61.5 1.55603310 -84.3401648611 5.23E-01</div><div><br></div><div>Regards,</div><div>Mrinmoy<br></div>
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