Structure program

Posted by Oscar Rubio POns on April 21, 2009 at 16:21:11:

Dear MOLCAS USERS

I have found something strange in the optimization procedure. I am using MOLCAS 7.2 and running a CASSCF (14/12) ground state optimization.

I have done a long serie of calcualtion and after a while I am not very confident about the optimization
It seems a some step MOLCAS is reading the "old" data and mixing steps. I have done 7 optimizations.
After the 7th, the calculation stops, with no reason, and I have checked the partial ouputs, I have the surprise that the step 7, is with a past (less optimized) geometry. Can anyone explain me what it is wrong ?

The partial outputs, please take a look to the output from Step 7.

-rw-r--r-- 1 1319453 2009-04-18 03:03 Structure.1.output
-rw-r--r-- 1 120958 2009-04-18 15:56 Structure.2.output
-rw-r--r-- 1 101366 2009-04-19 07:21 Structure.3.output
-rw-r--r-- 1 101988 2009-04-19 21:07 Structure.4.output
-rw-r--r-- 1 102636 2009-04-20 15:40 Structure.5.output
-rw-r--r-- 1 103392 2009-04-21 03:20 Structure.6.output
-rw-r--r-- 1 1 90002 2009-04-21 15:40 Structure.7.output

Here I paste the last output lines....

--Step 5----

60 -1662.30749592 -0.00002660 0.007705-0.002457 nrc060 -0.010407 nrc065 -1662.30752390 RS-RFO BFGS 0
61 -1662.30752637 -0.00003045 0.009196 0.002798 nrc062 -0.002304 nrc064 -1662.30753764 RS-RFO BFGS 0
62 -1662.30754721 -0.00002084 0.009228-0.002985 nrc031 0.014509 nrc009 -1662.30759726 RS-RFO BFGS 0
63 -1662.30760443 -0.00005722 0.007771 0.002721 nrc062 -0.009047 nrc059 -1662.30763546 RS-RFO BFGS 0
64 -1662.30764848 -0.00004405 0.008989 0.002799 nrc062 -0.012614 nrc076 -1662.30768194 RS-RFO BFGS 0
65 -1662.30770034 -0.00005187 0.009515 0.002843 nrc062 -0.032536 nrc076 -1662.30777060 RS-RFO BFGS 0
66 -1662.30777128 -0.00007093 0.009572 0.003062 nrc059 0.003805 nrc059 -1662.30779674 RS-RFO BFGS 0
67 -1662.30781660 -0.00004532 0.008053 0.002821 nrc059 0.016142 nrc062 -1662.30787575 RS-RFO BFGS 0
68 -1662.30788520 -0.00006860 0.007521-0.002222 nrc051 -0.016572 nrc065 -1662.30792743 RS-RFO BFGS 0
69 -1662.30793918 -0.00005398 0.010002-0.002996 nrc051 -0.019439 nrc076 -1662.30797026 RS-RFO BFGS 0
70 -1662.30797597 -0.00003679 0.011466-0.003677 nrc051 -0.017248 nrc076 -1662.30801173 RS-RFO BFGS 0
71 -1662.30802984 -0.00005387 0.010574-0.004227 nrc067 -0.032305 nrc076 -1662.30811525 RS-RFO BFGS 0
72 -1662.30813949 -0.00010964 0.008060-0.003533 nrc050 -0.005018 nrc076 -1662.30816640 RS-RFO BFGS 0

+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 0.4188E-02 0.1200E-02 No + 0.9126E-03 0.3000E-03 No +
+-----+----------------------------------+----------------------------------+
+ Max + 0.7494E-02 0.1800E-02 No + 0.3533E-02 0.4500E-03 No +
+-----+----------------------------------+----------------------------------+

Convergence not reached yet!
-----Step 6-----

+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 0.7721E-02 0.1200E-02 No + 0.9290E-03 0.3000E-03 No +
+-----+----------------------------------+----------------------------------+
+ Max + 0.1284E-01 0.1800E-02 No + 0.3013E-02 0.4500E-03 No +
+-----+----------------------------------+----------------------------------+

Convergence not reached yet!
-- Step 7---

56 -1662.30731809 -0.00009414 0.009414-0.003663 nrc071 -0.045143 nrc074 -1662.30744699 RS-RFO BFGS 0
57 -1662.30734762 -0.00002953 0.014887-0.003514 nrc059 0.016175 nrc074 -1662.30737572 RS-RFO BFGS 0
58 -1662.30742840 -0.00008078 0.010655-0.002741 nrc059 -0.004164 nrc059 -1662.30745851 RS-RFO BFGS 0
59 -1662.30746932 -0.00004092 0.008085-0.002457 nrc060 -0.006704 nrc074 -1662.30748826 RS-RFO BFGS 0
60 -1662.30749592 -0.00002660 0.007705-0.002457 nrc060 -0.010407 nrc065 -1662.30752390 RS-RFO BFGS 0
61 -1662.30752637 -0.00003045 0.009196 0.002798 nrc062 -0.002304 nrc064 -1662.30753764 RS-RFO BFGS 0
62 -1662.30754721 -0.00002084 0.009228-0.002985 nrc031 0.014509 nrc009 -1662.30759726 RS-RFO BFGS 0

+----------------------------------+----------------------------------+
+ Cartesian Displacements + Gradient in internals +
+ Value Threshold Converged? + Value Threshold Converged? +
+-----+----------------------------------+----------------------------------+
+ RMS + 0.9321E-02 0.1200E-02 No + 0.1045E-02 0.3000E-03 No +
+-----+----------------------------------+----------------------------------+
+ Max + 0.1431E-01 0.1800E-02 No + 0.2985E-02 0.4500E-03 No +
+-----+----------------------------------+----------------------------------+

Convergence not reached yet!

I do not know why the last step (Step 7) is the last one, with a higher energy, and worst thresholds...
Any explanation ?
Which geometry is using MOLCAS to re-start the calculation ?
Is this a bug?

Many thanks
Oscar Rubio

Follow Ups:

Re: Structure program Evgeniy 16:22:03 5/11/09 (0)
Re: Structure program Roland Lindh 16:04:23 4/30/09 (1)
- Re: Structure program Valera Veryazov 17:18:13 4/30/09 (0)

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Comments:
: Dear MOLCAS USERS : I have found something strange in the optimization procedure. I am using MOLCAS 7.2 and running a CASSCF (14/12) ground state optimization. : I have done a long serie of calcualtion and after a while I am not very confident about the optimization : It seems a some step MOLCAS is reading the "old" data and mixing steps. I have done 7 optimizations. : After the 7th, the calculation stops, with no reason, and I have checked the partial ouputs, I have the surprise that the step 7, is with a past (less optimized) geometry. Can anyone explain me what it is wrong ? : The partial outputs, please take a look to the output from Step 7. : -rw-r--r-- 1 1319453 2009-04-18 03:03 Structure.1.output : -rw-r--r-- 1 120958 2009-04-18 15:56 Structure.2.output : -rw-r--r-- 1 101366 2009-04-19 07:21 Structure.3.output : -rw-r--r-- 1 101988 2009-04-19 21:07 Structure.4.output : -rw-r--r-- 1 102636 2009-04-20 15:40 Structure.5.output : -rw-r--r-- 1 103392 2009-04-21 03:20 Structure.6.output : -rw-r--r-- 1 1 90002 2009-04-21 15:40 Structure.7.output : : Here I paste the last output lines.... : --Step 5---- : 60 -1662.30749592 -0.00002660 0.007705-0.002457 nrc060 -0.010407 nrc065 -1662.30752390 RS-RFO BFGS 0 : 61 -1662.30752637 -0.00003045 0.009196 0.002798 nrc062 -0.002304 nrc064 -1662.30753764 RS-RFO BFGS 0 : 62 -1662.30754721 -0.00002084 0.009228-0.002985 nrc031 0.014509 nrc009 -1662.30759726 RS-RFO BFGS 0 : 63 -1662.30760443 -0.00005722 0.007771 0.002721 nrc062 -0.009047 nrc059 -1662.30763546 RS-RFO BFGS 0 : 64 -1662.30764848 -0.00004405 0.008989 0.002799 nrc062 -0.012614 nrc076 -1662.30768194 RS-RFO BFGS 0 : 65 -1662.30770034 -0.00005187 0.009515 0.002843 nrc062 -0.032536 nrc076 -1662.30777060 RS-RFO BFGS 0 : 66 -1662.30777128 -0.00007093 0.009572 0.003062 nrc059 0.003805 nrc059 -1662.30779674 RS-RFO BFGS 0 : 67 -1662.30781660 -0.00004532 0.008053 0.002821 nrc059 0.016142 nrc062 -1662.30787575 RS-RFO BFGS 0 : 68 -1662.30788520 -0.00006860 0.007521-0.002222 nrc051 -0.016572 nrc065 -1662.30792743 RS-RFO BFGS 0 : 69 -1662.30793918 -0.00005398 0.010002-0.002996 nrc051 -0.019439 nrc076 -1662.30797026 RS-RFO BFGS 0 : 70 -1662.30797597 -0.00003679 0.011466-0.003677 nrc051 -0.017248 nrc076 -1662.30801173 RS-RFO BFGS 0 : 71 -1662.30802984 -0.00005387 0.010574-0.004227 nrc067 -0.032305 nrc076 -1662.30811525 RS-RFO BFGS 0 : 72 -1662.30813949 -0.00010964 0.008060-0.003533 nrc050 -0.005018 nrc076 -1662.30816640 RS-RFO BFGS 0 : +----------------------------------+----------------------------------+ : + Cartesian Displacements + Gradient in internals + : + Value Threshold Converged? + Value Threshold Converged? + : +-----+----------------------------------+----------------------------------+ : + RMS + 0.4188E-02 0.1200E-02 No + 0.9126E-03 0.3000E-03 No + : +-----+----------------------------------+----------------------------------+ : + Max + 0.7494E-02 0.1800E-02 No + 0.3533E-02 0.4500E-03 No + : +-----+----------------------------------+----------------------------------+ : Convergence not reached yet! : -----Step 6----- : 60 -1662.30749592 -0.00002660 0.007705-0.002457 nrc060 -0.010407 nrc065 -1662.30752390 RS-RFO BFGS 0 : 61 -1662.30752637 -0.00003045 0.009196 0.002798 nrc062 -0.002304 nrc064 -1662.30753764 RS-RFO BFGS 0 : 62 -1662.30754721 -0.00002084 0.009228-0.002985 nrc031 0.014509 nrc009 -1662.30759726 RS-RFO BFGS 0 : 63 -1662.30760443 -0.00005722 0.007771 0.002721 nrc062 -0.009047 nrc059 -1662.30763546 RS-RFO BFGS 0 : 64 -1662.30764848 -0.00004405 0.008989 0.002799 nrc062 -0.012614 nrc076 -1662.30768194 RS-RFO BFGS 0 : 65 -1662.30770034 -0.00005187 0.009515 0.002843 nrc062 -0.032536 nrc076 -1662.30777060 RS-RFO BFGS 0 : 66 -1662.30777128 -0.00007093 0.009572 0.003062 nrc059 0.003805 nrc059 -1662.30779674 RS-RFO BFGS 0 : 67 -1662.30781660 -0.00004532 0.008053 0.002821 nrc059 0.016142 nrc062 -1662.30787575 RS-RFO BFGS 0 : 68 -1662.30788520 -0.00006860 0.007521-0.002222 nrc051 -0.016572 nrc065 -1662.30792743 RS-RFO BFGS 0 : 69 -1662.30793918 -0.00005398 0.010002-0.002996 nrc051 -0.019439 nrc076 -1662.30797026 RS-RFO BFGS 0 : 70 -1662.30797597 -0.00003679 0.011466-0.003677 nrc051 -0.017248 nrc076 -1662.30801173 RS-RFO BFGS 0 : 71 -1662.30802984 -0.00005387 0.010574-0.004227 nrc067 -0.032305 nrc076 -1662.30811525 RS-RFO BFGS 0 : 72 -1662.30813949 -0.00010964 0.008060-0.003533 nrc050 -0.005018 nrc076 -1662.30816640 RS-RFO BFGS 0 : 73 -1662.30818124 -0.00004176 0.008152-0.003013 nrc050 -0.009029 nrc076 -1662.30821966 RS-RFO BFGS 0 : +----------------------------------+----------------------------------+ : + Cartesian Displacements + Gradient in internals + : + Value Threshold Converged? + Value Threshold Converged? + : +-----+----------------------------------+----------------------------------+ : + RMS + 0.7721E-02 0.1200E-02 No + 0.9290E-03 0.3000E-03 No + : +-----+----------------------------------+----------------------------------+ : + Max + 0.1284E-01 0.1800E-02 No + 0.3013E-02 0.4500E-03 No + : +-----+----------------------------------+----------------------------------+ : Convergence not reached yet! : -- Step 7--- : 56 -1662.30731809 -0.00009414 0.009414-0.003663 nrc071 -0.045143 nrc074 -1662.30744699 RS-RFO BFGS 0 : 57 -1662.30734762 -0.00002953 0.014887-0.003514 nrc059 0.016175 nrc074 -1662.30737572 RS-RFO BFGS 0 : 58 -1662.30742840 -0.00008078 0.010655-0.002741 nrc059 -0.004164 nrc059 -1662.30745851 RS-RFO BFGS 0 : 59 -1662.30746932 -0.00004092 0.008085-0.002457 nrc060 -0.006704 nrc074 -1662.30748826 RS-RFO BFGS 0 : 60 -1662.30749592 -0.00002660 0.007705-0.002457 nrc060 -0.010407 nrc065 -1662.30752390 RS-RFO BFGS 0 : 61 -1662.30752637 -0.00003045 0.009196 0.002798 nrc062 -0.002304 nrc064 -1662.30753764 RS-RFO BFGS 0 : 62 -1662.30754721 -0.00002084 0.009228-0.002985 nrc031 0.014509 nrc009 -1662.30759726 RS-RFO BFGS 0 : +----------------------------------+----------------------------------+ : + Cartesian Displacements + Gradient in internals + : + Value Threshold Converged? + Value Threshold Converged? + : +-----+----------------------------------+----------------------------------+ : + RMS + 0.9321E-02 0.1200E-02 No + 0.1045E-02 0.3000E-03 No + : +-----+----------------------------------+----------------------------------+ : + Max + 0.1431E-01 0.1800E-02 No + 0.2985E-02 0.4500E-03 No + : +-----+----------------------------------+----------------------------------+ : Convergence not reached yet! : : I do not know why the last step (Step 7) is the last one, with a higher energy, and worst thresholds... : Any explanation ? : Which geometry is using MOLCAS to re-start the calculation ? : Is this a bug? : Many thanks : Oscar Rubio

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