CCL: Frequency Calculation Problem
- From: Jean Jules FIFEN <julesfifen===gmail.com>
- Subject: CCL: Frequency Calculation Problem
- Date: Fri, 14 Sep 2012 07:53:52 +0100
Sent to CCL by: Jean Jules FIFEN [julesfifen,,gmail.com]
I think the problem is how the rwf file is splited. Your input file
would help to understand the problem.
Best regards,
On 13/09/2012, Close, David M. CLOSED[A]mail.etsu.edu
<owner-chemistry],[ccl.net> wrote:
>
> Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu]
> Nicolas:
> I believe that in spite of your attempting to split up the rwf files, you
> are still out of memory. Of course the error message is very cryptic, but
> the important part is at the bottom, "erroneous write". Most
likely the
> program has read data from the check file, and is attempting to write more
> temporary files, but cannot find the space. You don't say what computer
you
> are using, and how much file space you have access to. As a quick test,
run
> the job at 6-31G just to see if execution proceeds beyond the 20 minutes
you
> indicate.
> Regards, Dave Close.
>
> -----Original Message-----
>> From: owner-chemistry+closed==etsu.edu:_:ccl.net
>> [mailto:owner-chemistry+closed==etsu.edu:_:ccl.net] On Behalf Of Nicolas
>> Grimblat nicogreen6---gmail.com
> Sent: Thursday, September 13, 2012 10:14 AM
> To: Close, David M.
> Subject: CCL: Frequency Calculation Problem
>
>
> Sent to CCL by: "Nicolas Grimblat" [nicogreen6()gmail.com] Dear
All,
>
> Mi name is Nicolas and im having problems with a frequency calculation
> (B3LYP/6-311+G**). It is TS with 55 heavy atoms. The opt went fine, though
> the frequency gives me this error, not mem nor Disk space. I try splitting
> the RWF and the same. Every time i restart the job it take less than 20
> minutes to stop.
> This is the last part of the log
>
> Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
> Requested convergence on MAX density matrix=1.00D-06.
> Requested convergence on energy=1.00D-06.
> No special actions if energy rises.
> SCF Done: E(RB3LYP) = -2017.79900374 A.U. after 5 cycles
> Convg = 0.5751D-08 -V/T = 2.0041
> Range of M.O.s used for correlation: 1 1166
> NBasis= 1176 NAE= 158 NBE= 158 NFC= 0 NFV= 0
> NROrb= 1166 NOA= 158 NOB= 158 NVA= 1008 NVB= 1008
>
> **** Warning!!: The largest alpha MO coefficient is 0.11183179D+03
>
>
> **** Warning!!: The smallest alpha delta epsilon is 0.96445386D-01
>
> PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda.
> Symmetrizing basis deriv contribution to polar:
> IMax=3 JMax=2 DiffMx= 0.00D+00
> G2DrvN: will do 39 centers at a time, making 2 passes doing
> MaxLOS=2.
> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
> Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00.
> FoFDir/FoFCou used for L=0 through L=2.
> End of G2Drv Frequency-dependent properties file 721 does not exist.
> End of G2Drv Frequency-dependent properties file 722 does not exist.
> IDoAtm=11111111111111111111111111111111111111111111111111
> IDoAtm=11111111111111111111111111
> Differentiating once with respect to electric field.
> with respect to dipole field.
> Differentiating once with respect to nuclear coordinates.
> There are 231 degrees of freedom in the 1st order CPHF.
> IDoFFX=5.
> 231 vectors produced by pass 0 Test12= 1.59D-13 1.00D-09 XBig12=
> 9.19D+02 2.16D+01.
> AX will form 72 AO Fock derivatives at one time.
> 231 vectors produced by pass 1 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.99D+02 1.76D+00.
> 228 vectors produced by pass 2 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.83D+00 1.32D-01.
> 228 vectors produced by pass 3 Test12= 1.59D-13 1.00D-09 XBig12=
> 7.57D-
> 03 7.43D-03.
> 228 vectors produced by pass 4 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.92D-
> 05 2.86D-04.
> 228 vectors produced by pass 5 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.40D-
> 08 1.26D-05.
> 228 vectors produced by pass 6 Test12= 1.59D-13 1.00D-09 XBig12=
> 9.44D-
> 11 7.42D-07.
> 221 vectors produced by pass 7 Test12= 1.59D-13 1.00D-09 XBig12=
> 5.41D-
> 12 8.45D-08.
> 197 vectors produced by pass 8 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.09D-
> 13 1.63D-08.
> 189 vectors produced by pass 9 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.97D-
> 13 1.28D-08.
> 181 vectors produced by pass 10 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.21D-
> 13 1.42D-08.
> 169 vectors produced by pass 11 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.06D-
> 13 1.39D-08.
> 166 vectors produced by pass 12 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.99D-
> 13 1.23D-08.
> 163 vectors produced by pass 13 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.15D-
> 13 1.46D-08.
> 160 vectors produced by pass 14 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.40D-
> 13 1.60D-08.
> 153 vectors produced by pass 15 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.52D-
> 13 1.10D-08.
> 143 vectors produced by pass 16 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.20D-
> 13 1.00D-08.
> 140 vectors produced by pass 17 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.73D-
> 13 1.20D-08.
> 128 vectors produced by pass 18 Test12= 1.59D-13 1.00D-09 XBig12=
> 6.11D-
> 14 6.27D-09.
> 125 vectors produced by pass 19 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.61D-
> 13 1.02D-08.
> 122 vectors produced by pass 20 Test12= 1.59D-13 1.00D-09 XBig12=
> 8.38D-
> 14 8.19D-09.
> 119 vectors produced by pass 21 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.04D-
> 13 8.74D-09.
> 116 vectors produced by pass 22 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.11D-
> 13 8.05D-09.
> 106 vectors produced by pass 23 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.13D-
> 13 9.33D-09.
> 103 vectors produced by pass 24 Test12= 1.59D-13 1.00D-09 XBig12=
> 8.44D-
> 14 7.37D-09.
> 100 vectors produced by pass 25 Test12= 1.59D-13 1.00D-09 XBig12=
> 9.25D-
> 14 7.94D-09.
> 97 vectors produced by pass 26 Test12= 1.59D-13 1.00D-09 XBig12=
> 7.03D-
> 14 7.25D-09.
> 77 vectors produced by pass 27 Test12= 1.59D-13 1.00D-09 XBig12=
> 4.23D-
> 14 4.95D-09.
> 72 vectors produced by pass 28 Test12= 1.59D-13 1.00D-09 XBig12=
> 5.22D-
> 14 6.32D-09.
> 72 vectors produced by pass 29 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.55D-
> 14 4.00D-09.
> 72 vectors produced by pass 30 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.07D-
> 14 4.27D-09.
> 72 vectors produced by pass 31 Test12= 1.59D-13 1.00D-09 XBig12=
> 5.50D-
> 14 6.24D-09.
> 72 vectors produced by pass 32 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.93D-
> 14 4.71D-09.
> 72 vectors produced by pass 33 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.14D-
> 14 4.15D-09.
> 72 vectors produced by pass 34 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.70D-
> 14 4.81D-09.
> 65 vectors produced by pass 35 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.29D-
> 14 3.51D-09.
> 63 vectors produced by pass 36 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.53D-
> 14 3.72D-09.
> 63 vectors produced by pass 37 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.95D-
> 14 3.94D-09.
> 63 vectors produced by pass 38 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.01D-
> 14 4.02D-09.
> 56 vectors produced by pass 39 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.14D-
> 14 3.62D-09.
> 56 vectors produced by pass 40 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.67D-
> 14 3.63D-09.
> 54 vectors produced by pass 41 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.36D-
> 14 3.52D-09.
> 54 vectors produced by pass 42 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.44D-
> 14 3.53D-09.
> 54 vectors produced by pass 43 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.22D-
> 14 4.90D-09.
> 52 vectors produced by pass 44 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.29D-
> 14 3.68D-09.
> 48 vectors produced by pass 45 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.11D-
> 14 3.09D-09.
> 32 vectors produced by pass 46 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.28D-
> 14 2.61D-09.
> 32 vectors produced by pass 47 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.79D-
> 14 2.81D-09.
> 24 vectors produced by pass 48 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.35D-
> 14 2.45D-09.
> 24 vectors produced by pass 49 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.11D-
> 14 4.08D-09.
> 24 vectors produced by pass 50 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.88D-
> 14 2.97D-09.
> 24 vectors produced by pass 51 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.07D-
> 14 3.81D-09.
> 24 vectors produced by pass 52 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.80D-
> 14 2.88D-09.
> 24 vectors produced by pass 53 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.54D-
> 14 3.87D-09.
> 21 vectors produced by pass 54 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.85D-
> 14 3.46D-09.
> 21 vectors produced by pass 55 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.56D-
> 14 3.68D-09.
> 21 vectors produced by pass 56 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.29D-
> 14 3.80D-09.
> 9 vectors produced by pass 57 Test12= 1.59D-13 1.00D-09 XBig12=
> 8.17D-
> 15 2.36D-09.
> 9 vectors produced by pass 58 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.91D-
> 14 4.46D-09.
> 9 vectors produced by pass 59 Test12= 1.59D-13 1.00D-09 XBig12=
> 7.03D-
> 15 2.01D-09.
> 9 vectors produced by pass 60 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.16D-
> 14 3.52D-09.
> 9 vectors produced by pass 61 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.01D-
> 14 3.70D-09.
> 9 vectors produced by pass 62 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.27D-
> 14 3.02D-09.
> 9 vectors produced by pass 63 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.52D-
> 14 2.98D-09.
> 9 vectors produced by pass 64 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.72D-
> 14 4.11D-09.
> 9 vectors produced by pass 65 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.04D-
> 14 2.39D-09.
> 9 vectors produced by pass 66 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.63D-
> 14 3.22D-09.
> 9 vectors produced by pass 67 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.38D-
> 14 2.73D-09.
> 9 vectors produced by pass 68 Test12= 1.59D-13 1.00D-09 XBig12=
> 2.09D-
> 14 3.07D-09.
> 9 vectors produced by pass 69 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.59D-
> 14 2.71D-09.
> 7 vectors produced by pass 70 Test12= 1.59D-13 1.00D-09 XBig12=
> 8.67D-
> 15 2.09D-09.
> 7 vectors produced by pass 71 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.53D-
> 14 2.73D-09.
> 7 vectors produced by pass 72 Test12= 1.59D-13 1.00D-09 XBig12=
> 3.39D-
> 14 3.84D-09.
> 7 vectors produced by pass 73 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.40D-
> 14 2.62D-09.
> 7 vectors produced by pass 74 Test12= 1.59D-13 1.00D-09 XBig12=
> 1.48D-
> 14 3.07D-09.
> 5 vectors produced by pass 75 Test12= 1.59D-13 1.00D-09 XBig12=
> 5.66D-
> 15 2.01D-09.
> Applied DIIS recursively to reduced A of dimension 6137.
> Erroneous write. Write 1407176 instead of 2454800.
> fd = 4
> orig len = 2454800 left = 2454800
> g_write
>
>
> Any suggestions would be fine =D
>
> Thank you
> allhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt>;
>
>
--
Jules.