Merge branch 'f-variable-temperature-restart' into f-variable-temperature
# Conflicts: # src/initial_read_module.f90 # src/md_control_module.f90
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commit
30748d6738
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@ -2672,21 +2672,21 @@ contains
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use input_module, only: leqi, chrcap
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use control, only: MDn_steps
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use md_control, only: md_ensemble, &
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! TODO: Check if those variables are needed
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flag_variable_temperature, md_variable_temperature_method, &
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md_initial_temperature, md_final_temperature, md_variable_temperature_rate
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use omp_module, only: init_threads
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implicit none
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! Passed variables
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logical :: vary_mu
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character(len=80) :: titles
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character(len=3) :: ensemblestr
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integer :: NODES
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integer :: NODES
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real(double) :: mu, HNL_fac
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! Local variables
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integer :: n, stat
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integer :: threads
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character(len=10) :: today, the_time
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character(len=15) :: job_str
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character(len=5) :: timezone
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@ -2872,6 +2872,13 @@ contains
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else
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write(io_lun,fmt="(/4x,'The calculation will be performed on ',i5,' process')") NODES
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end if
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call init_threads(threads)
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if(threads>1) then
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write(io_lun,fmt="(/4x,'The calculation will be performed on ',i5,' threads')") threads
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else if (threads==1) then
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write(io_lun,fmt="(/4x,'The calculation will be performed on ',i5,' thread')") threads
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end if
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if(.NOT.flag_diagonalisation) &
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write(io_lun,fmt='(10x,"Density Matrix range = ",f7.4,1x,a2)') &
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@ -52,7 +52,7 @@
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!! 2022/09/29 16:46 dave
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!! Moved subroutines from control and tidied output
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!! 2023/10/09 lu
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!! Added variables XXXX to enable simulations with a variable temperature
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!! Added variables to enable simulations with a variable temperature
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!! SOURCE
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!!
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module md_control
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@ -2530,11 +2530,11 @@ contains
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!! PURPOSE
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!! Read thermostat temperature for MD restart
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!! AUTHOR
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!! Zamaan Raza
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!! Anh Khoa Augustin Lu
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!! CREATION DATE
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!! 2018/08/12 10:19
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!! 2023/12/26
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!! MODIFICATION HISTORY
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!! 2023/10/xx Anh Khoa Augustin Lu
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!! 2023/12/26 Anh Khoa Augustin Lu
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!! Read temperature of the thermostat for restart runs
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!! SOURCE
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!!
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@ -2559,6 +2559,8 @@ contains
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end if
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call gcopy(th%T_ext)
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if (inode == ionode) then
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write(io_lun, *) "Read thermostat temperature : ", th%T_ext , "K"
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end if
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@ -2575,7 +2577,7 @@ contains
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!! CREATION DATE
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!! 2018/08/12 10:19
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!! MODIFICATION HISTORY
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!! 2023/10/xx Anh Khoa Augustin Lu
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!! 2023/12/26 Anh Khoa Augustin Lu
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!! Read temperature of the thermostat for restart runs
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!! SOURCE
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!!
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