GEOMETRY wrong or EMAX_SPLINE too small

[Aashish Bhatt]

Dear Sir/Ma'am

I am trying to run QM/MM simulation but I am getting the following error.

 Translating the system in order to center the QM fragment in the QM box.

 WARNING| Particles:    1800   1773 at distance [au]:     3.06397331 less than:      3.06774235; increase EMAX_SPLINE.

 WARNING| Particles:    1800   1774 at distance [au]:     2.74324487 less than:      2.99334167; increase EMAX_SPLINE.

 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                               fist_neighbor_lists.F:607 *

 *******************************************************************************

 ===== Routine Calling Stack =====

            7 build_neighbor_lists

            6 build_fist_neighbor_lists

            5 list_control

            4 fist_calc_energy_force

            3 velocity_verlet

            2 qs_mol_dyn_low

            1 CP2K

although I have checked the previous mail regarding this error. I am using the amber force field parameters. I already change the LJ parameter for the water (H1 and H2) molecule and Ser, Thr, Tyr alcoholic(OH) hydrogen atom but I am getting the same error again.

I am following the link.

https://www.cp2k.org/howto:biochem_qmmm

Kindly help me or I miss something

[Mert Sağıroğlugil]

You might need to check the last few steps of your simulation's output file and look at the QM Temperatures and overall Temperatures.
If you provide your input file that would also be helpful.

[Aashish Bhatt]

Please find the attached input file.

Best Regards

Aashish

[Mert Sağıroğlugil]

Looks pretty straight forward standard input file.
Please check the temperatures first. Did you give enough time to equilibrate before the QMMM MD run ?

[Aashish Bhatt]

Dear sir

I have run the complete system in the cp2k. previously it was in NAMD.

I have perform Minimisation, NVT, NPT and then NVT(QM/MM) dynamics . In the dynamics i am getting the following error message.

I am also attaching the input file.

Please help me to overcome this issue. 

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               59
 TIME [fs]                    =                                        29.500000
 CONSERVED QUANTITY [hartree] =                                              NaN

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                       43.02                27.26
 ENERGY DRIFT PER ATOM [K]    =                         NaN                  NaN
 POTENTIAL ENERGY[hartree]    =          0.591818899590E+03  -0.982542787069E+03
 TOTAL KINETIC ENERGY[hartree]=                         NaN                  NaN
 QM KINETIC ENERGY[hartree]   =                         NaN                  NaN
 TOTAL TEMPERATURE[K]         =                         NaN                  NaN
 QM TEMPERATURE[K]            =                         NaN                  NaN
 PRESSURE [bar]               =                         NaN                  NaN
 *******************************************************************************

  Translating the system in order to center the QM fragment in the QM box.

ip, j, pos, lat_pos      1     1         NaN         NaN         NaN         NaN

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *

 *  \___/   QM/MM QM atoms must be fully contained in the same image of the QM *
 *    |                box - No wrapping of coordinates is allowed!            *

 *  O/|                                                                        *
 * /| |                                                                        *

 * / \                                                        qmmm_force.F:141 *
 *******************************************************************************

[Mert Sağıroğlugil]

I dont know why all the quantities calculated had been written as NaN, they must have some values. Seems like the biggest problem of all about your md simulation. Just followed the same tutorial and worked pretty fine with the same files they have provided.  Have you used the same files on the tutorial ?

[fabia...@gmail.com]

Dear Aashish,

The potential energy reported in the last MD step indicates that your system is blowing up: POTENTIAL ENERGY[hartree]    =          0.591818899590E+03  -0.982542787069E+03

A positive potential energy is always a bad sign. Your initial configuration must be unstable. How did you perform the previous NVT and NPT?

Cheers,

Fabian