Re: [AMBER] Fortran runtime error: Bad real number in item 1 of list input

From: David A Case via AMBER <>
Date: Mon, 6 Feb 2023 17:02:43 -0500

On Tue, Feb 07, 2023, Nishad Ankita Rudal via AMBER wrote:

>I am attaching the output file of the above input job as the error is the
>same after the suggested solution,
>please look into it and recommend the required changes in input file

Here is what I see in your QUICK.out file, where the gradients are reported:

     1X 1.0255502920 419.0905558735
     1Y -4.5421575930 **************
     1Z 2.9932521263 **************
     2X 1.2658089602 -0.2363769750
     2Y -4.1212666973 -3.7143568460
     2Z 3.8793823584 4.9401478377
     3X 1.8041639816 39.6743433634
     3Y -4.1985282703 31.5747854305
     3Z 1.7857772365 **************

All those "*****" are making it impossible for the code to transfer these
back to the MM code. Avoiding the file-based interface might solve this
particular problem, but having enormous gradients would still lead to

Are you sure your initial structure has no problems? Has the MM energy been
optimized (before trying to add QMMM?) If you visualize the structure and
carefully examine the QM region, can you spot any potential problems?

It doesn't look like you need changes in the input file; rather, it seems
most likely that you need changes in the input structure.


AMBER mailing list
Received on Mon Feb 06 2023 - 14:30:03 PST
Custom Search