[ashd]

Hi,

I am using GENESIS 1.6.1 to run KB GO model

When I run atdyn I get the below error.

 

[STEP0] Architecture and Compiler Information

GENESIS_Information> GENESIS Information
version = 1.6.1
commit ID = 1.6.1 [2021-07-27 01:53:56 +0900]
precision = double
nonbonding = CPU

Build_Information> Compiler Information
build host = chand@desk30
fortran = GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
option = -O3 -ffast-math -march=native -ffree-line-length-none -fopenmp
C = gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
option = -O3 -ffast-math -march=native -fopenmp
defined var. = -DHAVE_MPI_GENESIS -DOMP -DFFTE -DLAPACK -DDSFMT_MEXP=19937 -D__GFORTRAN__
link option = -fopenmp -llapack -lblas

Runtime_Information> Machine and Library Information
date = 2021/08/10 19:31:22
cpu model = Intel(R) Core(TM) i7-9700 CPU @ 3.00GHz
exec. host = chand@
LD library =

[STEP1] Read Control Parameters

Read_Ctrl_Input> Input Files
topfile = go_trimer.top
parfile = go_trimer.param
psffile = go.psf
pdbfile = go.pdb

Read_Ctrl_Output> Output Files
dcdfile = run.dcd
rstfile = run.rst

Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 4
Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 7
Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 6
Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 3
Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 5
Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 2
Read_Ctrl_Energy> switchdist must be less than 100.0 rank_no = 1

Is this a mpi related error?

Thanks.

[ckobayashi]

Hi,

 

Due to the recent updates, the options (switchdist/cutoffdist/pairlistdist) should be less or equal to 100.0 while the inputs of KBGO’s tutorial have not been updated.  I’m sorry for giving you confusion.

Then, could you shorten the values?

 

Thank you.