Add interface test for gromacs 2024 with no config

Author: jhenin

gromacs/tests/interface/000_noconfig/AutoDiff/test.colvars.traj

@@ -0,0 +1,2 @@
+# step       
+           0 

gromacs/tests/interface/000_noconfig/nocvconfig.mdp

@@ -0,0 +1,56 @@
+;Run control
+integrator               = md
+;time step in picoseconds
+dt                       = 0.001
+;number of steps
+nsteps                   = 20
+;frequency to write coordinates to output trajectory file
+nstxout                  = 1
+nstvout                  = 1
+nstfout                  = 1
+;frequency to write energies to log file
+nstlog                   = 1
+;frequency to write energies to energy file
+nstenergy                = 1
+nstcalcenergy            = 1
+;frequency to write coordinates to xtc trajectory
+nstxout-compressed     = 1
+
+;Frequency to update the neighbor list (and the long-range forces,
+;when using twin-range cut-off's).
+nstlist                  = 10
+ns_type                  = grid
+
+;cut-off distance for the short-range neighbor list
+rlist = 1.4
+cutoff-scheme = verlet
+
+
+
+;treatment of van der waals interactions
+vdwtype = cut-off
+vdw-modifier = Potential-switch
+rvdw = 1.2
+rvdw-switch = 1.0
+
+;treatment of electrostatic interactions
+;coulombtype = Reaction-Field-zero
+rcoulomb-switch = 1.0
+rcoulomb = 1.2
+
+;Constrain h-bonds with SETTLE
+;Match NAMD parameters
+constraints              = h-bonds
+constraint-algorithm     = SHAKE
+
+; comm_mode = Angular
+
+; Periodic boundary conditions
+pbc                      = xyz
+;Temperature coupling
+tcoupl                   = no
+;Velocity generation
+gen_vel                  = no
+
+; Colvars configuration
+colvars-active           = yes

gromacs/tests/interface/000_noconfig/run.sh

@@ -0,0 +1,15 @@
+# -*- sh-basic-offset: 2; sh-indentation: 2; -*-
+
+# For GROMACS 2024 with Colvars MdModule
+
+gmx_d grompp -f nocvconfig.mdp -c ../Common/system.gro -p ../Common/system.top -o test.tpr
+# Restart tpr
+gmx_d convert-tpr -s test.tpr -o test.restart.tpr -nsteps 100
+
+
+basename=test
+options="-ntmpi 1 -ntomp 2"
+
+gmx_d mdrun -s test.tpr -deffnm ${basename} ${options} &> ${basename}.out
+
+gmx_d mdrun -s test.tpr -deffnm ${basename} -noappend -cpi ${basename%.restart}.cpt -colvars_restart test.colvars.state.dat ${options} &> ${basename}.out

gromacs/tests/interface/000_noconfig/test.restart.tpr

@@ -156,13 +156,13 @@ for dir in ${DIRLIST} ; do
     # Symbolink link to the colvars input file, index file, and xyz file
     ln -sf test.in test.dat
     ln -sf ../Common/da.ndx index.ndx
-    if grep -q "refPositionsFile rmsd_" test.dat
+    if [ -f test.dat ] && grep -q "refPositionsFile rmsd_" test.dat
     then
         ln -fs ../Common/rmsd_atoms_refpos.xyz ./
         ln -fs ../Common/rmsd_atoms_refpos2.xyz ./
         ln -fs ../Common/rmsd_atoms_random.xyz ./
     fi
-    if grep -q "refPositionsFile heavy_" test.dat
+    if [ -f test.dat ] && grep -q "refPositionsFile heavy_" test.dat
     then
         ln -fs ../Common/heavy_atoms_refpos.xyz heavy_atoms_refpos.xyz
     fi