PHOTOX · JanPolena · Jun 22, 2026 · Jun 22, 2026 · Jun 23, 2026 · Jun 23, 2026
diff --git a/src/init.F90 b/src/init.F90
@@ -84,7 +84,7 @@ subroutine init(dt)
       ! L-J parameters
       real(DP), allocatable :: LJ_rmin(:), LJ_eps(:)
       ! Initial temperature (read from namelist nhcopt)
-      real(DP), save :: temp0 = -1
+      real(DP), save :: temp0 = -1.0_DP
       ! User-defined masses in relative atomic units
       real(DP), allocatable :: masses(:)
       integer :: iw, iat, natom_xyz, iost
@@ -435,9 +435,7 @@ subroutine init(dt)
          call plumed_init(natom, irest, dt0, nrest)
       end if
 
-      if (temp0 < 0) then
-         temp0 = temp
-      end if
+      ! Print initial and target temperature information
       write (stdout, *) 'Initial temperature [K] =', temp0
       if (inose /= 0) write (stdout, *) 'Target temperature [K] =', temp
 
@@ -463,7 +461,7 @@ subroutine init(dt)
       if (inose == 1) then
          call nhc_init()
       else if (inose == 2) then
-         call gle_init(dt * 0.5D0 / nabin / nstep_ref) !nabin is set to 1 unless ipimd=1
+         call gle_init(dt * 0.5D0 / nabin / nstep_ref) ! nabin is set to 1 unless ipimd=1
       else if (inose == 3) then
          call pile_init(dt * 0.5D0, tau0_langevin)
       else if (inose == 4) then
@@ -484,9 +482,11 @@ subroutine init(dt)
          ! what about massive thermostat?
       end if
 
-      ! Set initial velocities according to the Maxwell-Boltzmann distribution
+      ! Set initial velocities according to the Maxwell--Boltzmann distribution
       if (irest == 0 .and. chveloc == '') then
          call vinit(temp0, am, vx, vy, vz)
+         write (*, '(a,1x,f8.2,1x,a)') "Initial velocities generated from Maxwell--Boltzmann distribution based at temperature", &
+            temp0, "K"
       end if
 
       ! Read velocities from file (optional)
@@ -599,6 +599,12 @@ subroutine check_inputsanity()
             write (stderr, *) 'Velocities will be taken from restart file because irest=1.'
          end if
 
+         if (irest == 0 .and. chveloc == '' .and. temp0 < 0) then
+            write (*, '(a)') 'ERROR: Initial temperature (temp0) was not set and no file with initial velocities were provided.'
+            write (*, '(a,/)') 'FIX: Set parameter temp0 >= 0 or provide initial velocities.'
+            error = 1
+         end if
+
          if (pot /= '_cp2k_') then
             if (nproc > nwalk) then
                write (*, *) 'ERROR: Nproc greater than nwalk. That does not make sense.'
@@ -620,7 +626,7 @@ subroutine check_inputsanity()
             error = 1
          end if
          if (ipimd == 1 .and. nwalk <= 1) then
-            write (*, *) 'Number of walkers for PIMD (nwalk) mus be >= 1!'
+            write (*, *) 'Number of walkers for PIMD (nwalk) must be >= 1!'
             write (*, *) 'Either set ipimd=0 for classical simulation'
             write (*, *) 'or set nwalk > 1'
             error = 1

diff --git a/tests/ABINITIO-FAIL/input.in b/tests/ABINITIO-FAIL/input.in
@@ -22,4 +22,5 @@ irest=0,
 &nhcopt
 inose=0,
 temp=0.0,
+temp0=0.0
 /
diff --git a/tests/ABINITIO/input.in b/tests/ABINITIO/input.in
@@ -31,6 +31,7 @@ kb_sbc=0.1d0,
 inose=1,
 nchain=4,
 temp=298.15,
+temp0=298.15,
 rem_comrot=.false.
 tau0=0.001D0
 /
diff --git a/tests/ANALYZE_EXT/input.in b/tests/ANALYZE_EXT/input.in
@@ -13,7 +13,8 @@ nrest=10,
 /
 
 &nhcopt
-temp=200.
 inose=1
+temp=200.0,
+temp0=200.0,
 tau0=0.001D0
 /
diff --git a/tests/CMD/input.in b/tests/CMD/input.in
@@ -5,8 +5,9 @@
 # TESTING nyosh = 1
 # TESTING iknow
 &nhcopt
-inose=1,		! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
-temp=298.15,		! initial temperature for Maxwell-Boltzmann sampling [au]
+inose=1,                ! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
+temp=298.15,            ! Target temperature of thermostat [K]
+temp0=298.15,           ! Initial temperature for Maxwell--Boltzmann sampling [K]
 tau0=0.0015
 nrespnose=3
 nyosh=1                 ! Turn off Suzuki-Yoshida integration scheme (NOT RECOMMENDED!)
@@ -21,11 +22,11 @@ irest=0,
 idebug=1
 iknow=1
 
-pot='_mmwater_'		
-mdtype='MD',		! classical MD
+pot='_mmwater_'
+mdtype='MD',            ! classical MD
 
-dt=20.,			! number of steps and timestep
-irandom=131313,  	! random seed
+dt=20.,                 ! number of steps and timestep
+irandom=131313,         ! random seed
 
 nwrite=1,
 nwritex=1,

diff --git a/tests/DOUBLEWELL/input.in b/tests/DOUBLEWELL/input.in
@@ -18,6 +18,7 @@ idebug=1,
 &thermostat 
 therm='none', 
 temp=298.15,
+temp0=298.15
 /
 
 &system

diff --git a/tests/GLE-CANONICAL/input.in b/tests/GLE-CANONICAL/input.in
@@ -19,6 +19,7 @@ nwritef=1,
 &nhcopt
 inose=4,
 rem_comrot=.false.
-temp=300.,
+temp=300.0,
+temp0=300.0,
 gle_test=.true.
 /
diff --git a/tests/H2O_CVRQD/input.in b/tests/H2O_CVRQD/input.in
@@ -14,6 +14,7 @@ nstep=2
 
 &nhcopt
 inose=0,		! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
-temp=100
+temp=100.0,
+temp0=100.0,
 rem_comrot=.true.       ! this is a default value, remove rotations at the beginning
 /
diff --git a/tests/H2O_SCHWENKE/input.in b/tests/H2O_SCHWENKE/input.in
@@ -15,6 +15,7 @@ nwritef=1,		! write forces
 
 &nhcopt
 inose=0,		! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
-temp=0
+temp=0.0,
+temp0=0.0,
 rem_comrot=.true.       ! this is a default value, remove rotations at the beginning
 /
diff --git a/tests/H2O_SCHWENKE_PIMD/input.in b/tests/H2O_SCHWENKE_PIMD/input.in
@@ -22,6 +22,7 @@ nwritef=1,		! write forces
 &nhcopt
 inose=1,
 temp=298.15,
+temp0=298.15,
 tau0=0.0015
 nrespnose=3
 nyosh=7

diff --git a/tests/HARMON/input.in b/tests/HARMON/input.in
@@ -32,6 +32,7 @@ dist2=1
 &nhcopt
 inose=1,
 temp=50.15,
+temp0=50.15,
 tau0=0.0015
 nrespnose=3
 nyosh=7

diff --git a/tests/INIT/ABIN_ERROR5.ref b/tests/INIT/ABIN_ERROR5.ref
@@ -0,0 +1 @@
+ERROR in init.F90: Invalid input parameters
diff --git a/tests/INIT/input.in b/tests/INIT/input.in
@@ -18,5 +18,6 @@ idebug=1,
 &nhcopt
 inose=0,
 temp=298.15,
+temp0=298.15,
 tau0=0.001D0
 /
diff --git a/tests/INIT/input.in.nhc b/tests/INIT/input.in.nhc
@@ -8,6 +8,7 @@ dt=20.,
 
 &nhcopt
 temp=0.1
+temp0=0.1,
 inose=1,
 nchain=150
 nrespnose=1

diff --git a/tests/INIT/input.in.sh b/tests/INIT/input.in.sh
@@ -8,6 +8,7 @@ dt=20.,
 
 &nhcopt
 inose=0,
+temp0=0.0
 /
 
 ! Invalid SH parameters

diff --git a/tests/INIT/input.in.vels b/tests/INIT/input.in.vels
@@ -0,0 +1,22 @@
+&general
+irest=0,
+nstep=1,
+pot='_mmwater_'
+mdtype='MD',
+
+dt=20.,	
+irandom=53478953,
+
+nwrite=1,
+nwritex=1,
+nrest=1,
+nwritev=1,
+nwritef=1,
+idebug=1,
+/
+
+&nhcopt
+inose=0,
+temp=298.15,
+tau0=0.001D0
+/
diff --git a/tests/INIT/test.sh b/tests/INIT/test.sh
@@ -28,3 +28,11 @@ mv ERROR ABIN_ERROR3
 
 $ABINEXE -x mini.xyz -i input.in.nhc > abin.out 2>&1 || true
 mv ERROR ABIN_ERROR4
+
+# Testing that ABIN does not run
+# if temp0 is not set and initial velocities file is not
+# present and irest=0
+
+$ABINEXE -x mini.xyz -i input.in.vels > abin.out 2>&1 || true
+mv ERROR ABIN_ERROR5
+
diff --git a/tests/LANGEVIN/input.in b/tests/LANGEVIN/input.in
@@ -16,6 +16,7 @@ nwritef=1,
 
 &thermostat 
 therm='langevine', 
-temp=300.0
+temp=300.0,
+temp0=300.0,
 tau0_langevin=0.001
 /
diff --git a/tests/MINI/input.in b/tests/MINI/input.in
@@ -19,4 +19,5 @@ gammthr=1.3
 
 &nhcopt
 inose=0,
+temp0=0.0
 /
diff --git a/tests/MM/input.in b/tests/MM/input.in
@@ -13,7 +13,8 @@ nwritef=1
 
 &nhcopt
 inose=0,
-temp=100,
+temp=100.0,
+temp0=100.0,
 /
 
 &qmmm

diff --git a/tests/MORSE/input.in b/tests/MORSE/input.in
@@ -30,5 +30,6 @@ d0_morse=0.363965D0
 &nhcopt
 inose=1,
 temp=300.0,
+temp0=300.0,
 tau0=0.001
 /
diff --git a/tests/MTS/input.in b/tests/MTS/input.in
@@ -20,6 +20,7 @@ idebug=1,
 &nhcopt
 inose=1,
 temp=298.15,
+temp0=298.15,
 tau0=0.001D0
 /
 

diff --git a/tests/MTS/input.in2 b/tests/MTS/input.in2
@@ -20,6 +20,7 @@ idebug=1,
 &nhcopt
 inose=1,
 temp=298.15,
+temp0=298.15,
 tau0=0.001D0
 /
 

diff --git a/tests/NHC-GLOBAL/input.in b/tests/NHC-GLOBAL/input.in
@@ -20,5 +20,6 @@ therm='nhc',
 imasst=0,
 nyosh=3,
 temp=298.15,
+temp0=298.15,
 tau0=0.001D0
 /
diff --git a/tests/PIGLE/input.in b/tests/PIGLE/input.in
@@ -19,7 +19,8 @@ nrest=1,
 
 &thermostat 
 therm='gle',
-temp=200,
+temp=200.0,
+temp0=200.0,
 rem_comrot=.false.
 gle_test=.true.
 /
diff --git a/tests/PIGLE2/input.in b/tests/PIGLE2/input.in
@@ -19,7 +19,8 @@ nrest=1,
 
 &nhcopt
 inose=2,
-temp=200,
+temp=200.0,
+temp0=200.0,
 rem_comrot=.false.
 
 ! Unlike in the PIGLE test, we're running a normal PIGLE here,

diff --git a/tests/PIGLET/input.in b/tests/PIGLET/input.in
@@ -20,6 +20,7 @@ nrest=1,
 
 &nhcopt
 inose=2,
-temp=300,
+temp=300.0,
+temp0=300.0,
 gle_test=.true.
 /
diff --git a/tests/PIGLET/input.in2 b/tests/PIGLET/input.in2
@@ -20,6 +20,7 @@ nrest=1,
 
 &nhcopt
 inose=2,
-temp=300,
+temp=300.0,
+temp0=300.0,
 gle_test=.true.
 /
diff --git a/tests/PIGLET2/input.in b/tests/PIGLET2/input.in
@@ -20,6 +20,7 @@ nrest=1,
 
 &nhcopt
 inose=2,
-temp=300,
+temp=300.0,
+temp0=300.0,
 gle_test=.false.
 /
diff --git a/tests/PIGLET2/input.in2 b/tests/PIGLET2/input.in2
@@ -20,6 +20,7 @@ nrest=1,
 
 &nhcopt
 inose=2,
-temp=300,
+temp=300.0,
+temp0=300.0,
 gle_test=.false.
 /
diff --git a/tests/PILE/input.in b/tests/PILE/input.in
@@ -18,6 +18,7 @@ idebug=2
 &nhcopt
 inose=3,		! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
 temp=298.15,
+temp0=298.15,
 tau0_langevin=0.001,    ! Relaxation time of the Langevin thermostat in picoseconds
 rem_comrot=.false.
 /
diff --git a/tests/PILE/input.in2 b/tests/PILE/input.in2
@@ -19,5 +19,6 @@ nrest=1,
 &nhcopt
 inose=3,		! Thermostating: Nose-Hoover 1, microcanonical 0, GLE 2, LE 3
 temp=298.15,
+temp0=298.15,
 tau0_langevin=0.001,    ! Relaxation time of the Langevin thermostat in picoseconds
 /
diff --git a/tests/PLUMED/input.in b/tests/PLUMED/input.in
@@ -30,5 +30,6 @@ dist2=2,
 &nhcopt
 inose=1,
 temp=300.0,
+temp0=300.0,
 tau0=0.001D0
 /
diff --git a/tests/PLUMED/input.in2 b/tests/PLUMED/input.in2
@@ -30,5 +30,6 @@ dist2=2,
 &nhcopt
 inose=1,
 temp=300.0,
+temp0=300.0,
 tau0=0.001D0
 /
diff --git a/tests/QMMM/input.in b/tests/QMMM/input.in
@@ -18,7 +18,8 @@ irest=0,		! should we restart from restart.xyz? (ignoring mini.dat), NOT working
 &nhcopt
 inose=1,		! Thermostating: Nose-Hoover 1, microcanonical 0,GLE 2, LE 3
 nchain=4,		! number of nose-hoover chains
-temp=298.15,		! initial temperature for Maxwell-Boltzmann sampling [au]
+temp=298.15,		! Target temperature for thermostat [K]
+temp0=298.15,		! Initial temperature for Maxwell--Boltzmann sampling [K]
 rem_comrot=.false.
 tau0=0.001D0
 /

diff --git a/tests/QT/input.in b/tests/QT/input.in
@@ -20,5 +20,6 @@ nwritef=1,
 inose=2,
 rem_comrot=.false.
 temp=100.15,
+temp0=100.15,
 gle_test=.true.
 /
diff --git a/tests/QT2/input.in b/tests/QT2/input.in
@@ -20,6 +20,7 @@ nwritef=1,
 inose=2,
 rem_comrot=.false.
 temp=100.15,
+temp0=100.15,
 ! Unlike in the PIGLE test, we're running a normal PIGLE here,
 ! where propagator matrices S and T are computed from A and C
 ! matrices read from GLE-A and GLE-C files.
-Original file line number
+Diff line change
@@ Expand Up / @@ -8,6 +8,7 @@ dt=20., @@
     &nhcopt
     inose=0,
+    temp0=0.0
     /
     ! Invalid SH parameters
@@ Expand Down @@