Added regtest for ENERGY

To have it working I also had to update simplemd.f90 so as
to pass engconf to plumed

regtest/rt-simplemd2/COLVAR.reference

+#! FIELDS time ene @1.bias @1.force2
+ 0.050000 -646.445 54.237  0.868
+ 0.100000 -526.978  0.037  0.001
+ 0.150000 -553.082  2.131  0.034
+ 0.200000 -542.004  0.576  0.009
+ 0.250000 -543.916  0.775  0.012

regtest/rt-simplemd2/Makefile

+
+test:
+	../scripts/run
+
+reset:
+	../scripts/reset
+
+clean:
+	rm -fr tmp/ report.txt
+
+valgrind:
+	../scripts/run --valgrind
+

regtest/rt-simplemd2/config

+type=simplemd
+

regtest/rt-simplemd2/in

+inputfile input.xyz
+outputfile output.xyz
+temperature 1.0
+tstep 0.005
+friction 1
+forcecutoff 2.5
+listcutoff  3.0
+nstep 50
+nconfig 10 trajectory.xyz
+nstat   10 energies.dat

regtest/rt-simplemd2/input.xyz

+108
+5.0388 5.0388 5.0388
+Ar 0 0 0
+Ar 0.8398 0 0.8398
+Ar 0.8398 0.8398 0
+Ar 0 0.8398 0.8398
+Ar 0 0 1.6796
+Ar 0.8398 0 2.5194
+Ar 0.8398 0.8398 1.6796
+Ar 0 0.8398 2.5194
+Ar 0 0 3.3592
+Ar 0.8398 0 4.199
+Ar 0.8398 0.8398 3.3592
+Ar 0 0.8398 4.199
+Ar 0 1.6796 0
+Ar 0.8398 1.6796 0.8398
+Ar 0.8398 2.5194 0
+Ar 0 2.5194 0.8398
+Ar 0 1.6796 1.6796
+Ar 0.8398 1.6796 2.5194
+Ar 0.8398 2.5194 1.6796
+Ar 0 2.5194 2.5194
+Ar 0 1.6796 3.3592
+Ar 0.8398 1.6796 4.199
+Ar 0.8398 2.5194 3.3592
+Ar 0 2.5194 4.199
+Ar 0 3.3592 0
+Ar 0.8398 3.3592 0.8398
+Ar 0.8398 4.199 0
+Ar 0 4.199 0.8398
+Ar 0 3.3592 1.6796
+Ar 0.8398 3.3592 2.5194
+Ar 0.8398 4.199 1.6796
+Ar 0 4.199 2.5194
+Ar 0 3.3592 3.3592
+Ar 0.8398 3.3592 4.199
+Ar 0.8398 4.199 3.3592
+Ar 0 4.199 4.199
+Ar 1.6796 0 0
+Ar 2.5194 0 0.8398
+Ar 2.5194 0.8398 0
+Ar 1.6796 0.8398 0.8398
+Ar 1.6796 0 1.6796
+Ar 2.5194 0 2.5194
+Ar 2.5194 0.8398 1.6796
+Ar 1.6796 0.8398 2.5194
+Ar 1.6796 0 3.3592
+Ar 2.5194 0 4.199
+Ar 2.5194 0.8398 3.3592
+Ar 1.6796 0.8398 4.199
+Ar 1.6796 1.6796 0
+Ar 2.5194 1.6796 0.8398
+Ar 2.5194 2.5194 0
+Ar 1.6796 2.5194 0.8398
+Ar 1.6796 1.6796 1.6796
+Ar 2.5194 1.6796 2.5194
+Ar 2.5194 2.5194 1.6796
+Ar 1.6796 2.5194 2.5194
+Ar 1.6796 1.6796 3.3592
+Ar 2.5194 1.6796 4.199
+Ar 2.5194 2.5194 3.3592
+Ar 1.6796 2.5194 4.199
+Ar 1.6796 3.3592 0
+Ar 2.5194 3.3592 0.8398
+Ar 2.5194 4.199 0
+Ar 1.6796 4.199 0.8398
+Ar 1.6796 3.3592 1.6796
+Ar 2.5194 3.3592 2.5194
+Ar 2.5194 4.199 1.6796
+Ar 1.6796 4.199 2.5194
+Ar 1.6796 3.3592 3.3592
+Ar 2.5194 3.3592 4.199
+Ar 2.5194 4.199 3.3592
+Ar 1.6796 4.199 4.199
+Ar 3.3592 0 0
+Ar 4.199 0 0.8398
+Ar 4.199 0.8398 0
+Ar 3.3592 0.8398 0.8398
+Ar 3.3592 0 1.6796
+Ar 4.199 0 2.5194
+Ar 4.199 0.8398 1.6796
+Ar 3.3592 0.8398 2.5194
+Ar 3.3592 0 3.3592
+Ar 4.199 0 4.199
+Ar 4.199 0.8398 3.3592
+Ar 3.3592 0.8398 4.199
+Ar 3.3592 1.6796 0
+Ar 4.199 1.6796 0.8398
+Ar 4.199 2.5194 0
+Ar 3.3592 2.5194 0.8398
+Ar 3.3592 1.6796 1.6796
+Ar 4.199 1.6796 2.5194
+Ar 4.199 2.5194 1.6796
+Ar 3.3592 2.5194 2.5194
+Ar 3.3592 1.6796 3.3592
+Ar 4.199 1.6796 4.199
+Ar 4.199 2.5194 3.3592
+Ar 3.3592 2.5194 4.199
+Ar 3.3592 3.3592 0
+Ar 4.199 3.3592 0.8398
+Ar 4.199 4.199 0
+Ar 3.3592 4.199 0.8398
+Ar 3.3592 3.3592 1.6796
+Ar 4.199 3.3592 2.5194
+Ar 4.199 4.199 1.6796
+Ar 3.3592 4.199 2.5194
+Ar 3.3592 3.3592 3.3592
+Ar 4.199 3.3592 4.199
+Ar 4.199 4.199 3.3592
+Ar 3.3592 4.199 4.199

regtest/rt-simplemd2/plumed.dat

+ene: ENERGY
+
+RESTRAINT ...
+  ARG=ene
+  KAPPA=0.008
+  AT=-530
+...
+
+PRINT ...
+  STRIDE=10
+  ARG=*
+  FILE=COLVAR FMT=%6.3f
+... PRINT
+
+ENDPLUMED
+

test/simplemd/simplemd.f90

@@ -198,6 +198,7 @@ IF(plumed) THEN
   CALL plumed_f_cmd(iplumed,"setStep"//char(0),istep)
   CALL plumed_f_cmd(iplumed,"setPositions"//char(0),positions)
   CALL plumed_f_cmd(iplumed,"setBox"//char(0),cell9)
+  CALL plumed_f_cmd(iplumed,"setEnergy"//char(0),engconf)
   CALL plumed_f_cmd(iplumed,"calc"//char(0),0)
 ENDIF