[AMBER] ERROR: NaNs found in input coordinates.

From: HOCHEOL LIM <ihcdatabank.gmail.com>
Date: Thu, 3 Oct 2019 09:13:05 +0900


1. I modified A9 tutorial, and made GPU-TI test simulation.
There are three steps (min -> heat -> ti) with pmemd.cuda.

2. There is no error message in heat.out and min.out. And There are output
files from heat and min steps,
- heat.en / heat.info / heat.nc / heat.out / heat.rst7
- min.en / min.info / min.out / min.rst7

I attached 0.0.zip file for output files.

3. This is the File Assignments in ti001.out,
File Assignments:
| MDIN: ti.in

| MDOUT: ti001.out

| INPCRD: heat.rst7

| PARM: ti.parm7

| RESTRT: ti001.rst7

| REFC: refc

| MDVEL: mdvel

| MDEN: ti001.en

| MDCRD: ti001.nc

| MDINFO: ti001.info

| MDFRC: mdfrc

4. I got the following error in ti001.out,

ERROR: NaN(s) found in input coordinates.
           This likely means that something went wrong in the previous

I think heat.rst7 must have had NaN(s) input coordinates.

Looking forward to your feedback, thank you!

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Received on Wed Oct 02 2019 - 17:30:02 PDT
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