Open ehermes opened 4 years ago
Thanks for the note. This seems like something we can change, but we'll look into it and get back to you.
Thank you for the issue. This is a very unique use-case of GAMESS. As for now, given that you have a solution to reduce the delay in ENDING, I don't think anything further needs to be done.
There would need to be an increase in the number of high-throughput use-cases for us to consider removing the 2 second delay in ENDING.
First, some context: I am developing a geometry optimization code, Sella, which can interface with a variety of electronic structure theory packages through the ASE library. I would like to benchmark my code using AM1 (or other semi-empirical) calculations on small molecules, but currently none of the free packages supported by ASE can perform AM1 calculations (with the exception of CP2K, a periodic DFT code which gives energies and forces that are not in quantitative agreement with other codes). I would like to add to ASE the capability to drive GAMESS calculations, but I'm running into problems with my desired workflow.
For very small/fast calculations (e.g. semi-empirical AM1 on a small molecule), the actual time to achieve convergence can be significantly less than one second. In this case, the wall-time of a calculation is dominated by the 2-second nap that occurs in ENDING. This hampers workflows which involve running many sequential calculations.
[x] Description of the run environment:
[x] An input file (if applicable) to reproduce the issue.
Running the calculation with
time rungms water.inp 00 1 1
produces the following timing information on my machine:When I set
IDELAY=0
inENDING
, I get the following timing:This does not seem to cause problems, even when I increase the number of CPUs used (I realize this system is so small that parallelism does not help).
Compilation configuration for GAMESS
Generated on S1033085
Generated at Mon Feb 10 08:15:31 PST 2020
GAMESS Paths
setenv GMS_PATH /home/ehermes/build/tmp/gamess setenv GMS_BUILD_DIR /home/ehermes/build/tmp/gamess
Machine Type
setenv GMS_TARGET linux64
FORTRAN Compiler Setup
setenv GMS_FORTRAN gfortran setenv GMS_GFORTRAN_VERNO 7.4
Mathematical Library Setup
setenv GMS_MATHLIB openblas setenv GMS_MATHLIB_PATH /opt/OpenBLAS/lib setenv GMS_AMD_BLAS_PATH
parallel message passing model setup
setenv GMS_DDI_COMM mixed setenv GMS_MPI_LIB openmpi setenv GMS_MPI_PATH /usr/lib/x86_64-linux-gnu/openmpi
Michigan State University Coupled Cluster
setenv GMS_MSUCC false
Please match any manual changes to the
GMS_MSUCC flag in /home/ehermes/build/tmp/gamess/Makefile
before running make
LIBCCHEM CPU/GPU Code Interface
setenv GMS_LIBCCHEM false setenv GMS_LIBCCHEM_LIBS -ldl setenv GMS_EIGEN_PATH
setenv GMS_BOOST_PATH
setenv GMS_GA_PATH
Intel Xeon Phi Build: none/knc/knl
setenv GMS_PHI none
Shared Memory Type: sysv/posix
setenv GMS_SHMTYPE sysv
GAMESS OpenMP support: true/false
setenv GMS_OPENMP false
Please match any manual changes to the
GMS_OPENM flag in /home/ehermes/build/tmp/gamess/Makefile
before running make
Singularity Setup
setenv GMS_CONTAINER
setenv GMS_CONTAINER_PATH /home/ehermes/build/tmp/gamess
################################################
Added any additional environmental variables
or module loads below if needed.
################################################ setenv GMS_FPE_FLAGS '-ffpe-trap=invalid,zero,overflow'