Dear Gustavo Seabra, Thanks for your replying.
- My operate system is Ubuntu 10.10.
-The parameters I use are from the dftb official website is 3ob (DFTB3 files for bio and organic molecules).
- I have update the ambertools15 and recompile it followed the manual, and errors only happened in the qmmm_DFTB directory.
-----------------------------------------------test errors------------------------------------------
cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake_qmshakeoff
diffing tip3p_cap_md_shake_qmshake_off.out.save with tip3p_cap_md_shake_qmshake_off.out
possible FAILURE: check tip3p_cap_md_shake_qmshake_off.out.dif
==============================================================
cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_min
make[3]: [test.sander.DFTB] Error 1 (ignored)
cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1
-----------------------------------------------------------------------------------------------------
- The test have failed, but some of the tests can run but the output differs from the original output of the software (eg. $AMBERHOME/test/qmmm_DFTB/tip3p_cap_DFTB/Run.tip3p_cap_md).
- I test some other tests as follows:
(1). $AMBERHOME/test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_ewald_ntb1 & Run.aladip_ewald_ntb2 (PASSED) get same output file
(2). $AMBERHOME/test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.notimaged_md_pme_qmewald (PASSED) get same output file
(3). $AMBERHOME/test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB directory/Run.1NLN_MD_ntb1_aq1(FAILED)
-------------------------------------errors--------------------------------------------------
QMMM SCC-DFTB: *************************************************** QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver). QMMM SCC-DFTB: ewevge: ier = 177 inner_scf_count= QMMM SCC-DFTB: *************************************************** QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!! QMMM SCC-DFTB: Convergence could not be achieved in this step. QMMM SCC-DFTB: The calculation will continue, but energies and QMMM SCC-DFTB: forces for this step will not be accurate.
--------------------------------------------------------------------------------------------------
What's the matter with my ambertools? Looking forward your suggestions!
Best wishes,
Huang Jinfeng
At 2016-03-16 03:09:05, "Gustavo Seabra" <gustavo.seabra.gmail.com> wrote:
>This test works fine for me. Some questions that *might* help finding what may be wrong:
>
>- What OS are you using?
>- Are you using any modified parameter files?
>- Is your installation up-to-date with all updates?
>- Did it pass the test before?
>- How do the other DFTB tests work?
>
>¡ª
>Gustavo Seabra.
>
>
>
>> Em 15 de mar de 2016, ¨¤(s) 05:29, Jinfeng Huang <wwsshhjjff00.163.com> escreveu:
>>
>> Dear all,
>> I tried to do a QM/MM simulation with amber14, but there occurs some problems. I used the input file "Run.1NLN_MD_ntb1_aq1" in "$AMBERHOME/test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB directory" and corresponding prmtop and restart files. Isubmit the simulation, and errors occured at the first optmize step ehich as foollows.
>>
>>
>> =================errors===============
>> QMMM SCC-DFTB: ***************************************************
>> QMMM SCC-DFTB: ERROR ON EWEVGE (Eigenvalue solver).
>> QMMM SCC-DFTB: ewevge: ier = 177 inner_scf_count= 1
>> QMMM SCC-DFTB: ***************************************************
>>
>>
>> QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!
>> QMMM SCC-DFTB: Convergence could not be achieved in this step.
>> QMMM SCC-DFTB: The calculation will continue, but energies and
>> QMMM SCC-DFTB: forces for this step will not be accurate.
>> ======================================
>>
>>
>> I confused how can I sovle the problem to continue my simulations. Any help is highly appreciated!
>>
>>
>> Jinfeng
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
>_______________________________________________
>AMBER mailing list
>AMBER.ambermd.org
>http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 25 2016 - 08:00:09 PDT
