From: Akshata Rudrapatna (akshata.rudrapatna_at_gmail.com)
Date: Mon Feb 09 2015 - 20:54:55 CST
Thank you all so much for your assistance - the 2.10 final release is
working for me now.
I really appreciate all of your time and effort!
Akshata Rudrapatna
On Mon, Feb 9, 2015 at 12:33 PM, Jim Phillips <jim_at_ks.uiuc.edu> wrote:
>
> From off-list communication, this is NAMD 2.10b1 for Windows-64 Multicore,
> which was affected by an MSVC compiler bug:
>
> MSVC compiler bug breaks SETTLE implementation on Windows, causing
> simulation instability when "rigidBonds water" or "rigidBonds all" is
> enabled. Workaround for 2.10b1 is "useSettle no". Fixed in CVS by adding
> -D__SSE2__ to Win32 and Win64 compiler flags to enable vector code that was
> not being used previously and does not encounter this bug.
>
> The 2.10 final release should work.
>
> Jim
>
>
>
> On Sat, 7 Feb 2015, Akshata Rudrapatna wrote:
>
> Hello NAMD Community,
>>
>> I posted earlier about not being able to run the example simulation given
>> in the NAMD tutorial on the website. I was able to get the simulation
>> started and running, but it runs approximately one minute before
>> terminating.
>>
>> The last message in the log is as follows:
>>
>> REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN.
>> TCL: Running for 100 steps
>> PRESSURE: 100 -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND
>> -1.#IND -1.#IND
>> GPRESSURE: 100 -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND -1.#IND
>> -1.#IND -1.#IND
>> ENERGY: 100 91.8776 243.3225 250.4144
>> 8.5143
>> -14084.3172 1235.7567 0.0000 0.0000
>> -1.#IND -1.#IND -1.#IND -12254.4316 -1.#IND
>> -1.#IND -1.#IND -1.#IND 86856.0000
>> -1.#IND -1.#IND
>>
>> I have tried changing the timestep and the pairlistdist values in the
>> file,
>> as well as the length of time the simulation runs for.
>>
>> Does anyone have any suggestions or tips as to how to resolve this
>> problem?
>> I appreciate your time and consideration.
>>
>> Thanks,
>>
>> Akshata Rudrapatna
>>
>>
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:39 CST