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debgging for LATTE

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This commit is contained in:
Steve Plimpton
2023-02-01 14:20:27 -07:00
parent 090e61f0ec
commit c53ea66f39
5 changed files with 103 additions and 71 deletions
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4
examples/QUANTUM/LATTE/in.latte.water.md
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@ -36,5 +36,5 @@ thermo_style custom step temp pe etotal press
# dynamics
thermo 10
run 100
thermo 1
run 10

4
examples/QUANTUM/LATTE/in.water.latte.aimd.plugin
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@ -36,7 +36,7 @@ thermo_style custom step temp pe etotal press
# dynamics
thermo 10
thermo 1
mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
command "run 100"
command "run 10"

71
examples/QUANTUM/LATTE/latte.in
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@ -1,67 +1,32 @@
LATTE INPUT FILE
================
#This input file resumes the content of MDcontroller and TBparam/control.in
#The parser will only read it is present inside the running folder.
#In case this file is not present Latte will read the two files as original.
#The order of the keywords is not important in this file.
#To get a full description of these keywords please see:
## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
#General controls
CONTROL{
XCONTROL= 1
BASISTYPE= NONORTHO
PARAMPATH= './'
SCLTYPE= TABLE
DEBUGON= 0
FERMIM= 6
CGORLIB= 1 CGTOL= 1.0e-6
KBT= 1.0
NORECS= 5
PARAMPATH= "./TBparam"
KBT= 0.0
ENTROPYKIND= 1
PPOTON= 2 VDWON= 0
PPOTON= 1
SPINON= 0 SPINTOL= 1.0e-4
ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
MAXSCF= 250
BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
FULLQCONV= 1 QITER= 0
QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
#QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
ORDERNMOL= 0
ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
MAXSCF= 450
BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
FULLQCONV= 1 QITER= 3
QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
MSPARSE= 3000
LCNON= 0 LCNITER= 4 CHTOL= 0.01
MSPARSE= 1500
SKIN= 1.0
RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
MDON= 1
PBCON= 1
RESTART= 0
CHARGE= 0
XBO= 1
XBODISON= 1
XBODISORDER= 5
NGPU= 2
KON= 0
COMPFORCE= 1
DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
PPFITON= 0
ALLFITON= 0
PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
PARREP= 0
ER= 1.0
#DOKERNEL= T
}
MDCONTROL{
MAXITER= 2000
UDNEIGH= 1
DT= 0.5
TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
DUMPFREQ= 250
RSFREQ= 500
WRTFREQ= 1
TOINITTEMP5= 1
THERMPER= 500
THERMRUN= 50000
NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
PTARGET= 0.0 NPTTYPE= ISO
SHOCKON= 0
SHOCKSTART= 100000
SHOCKDIR= 1
UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
MDADAPT= 0
GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149
}

67
examples/QUANTUM/LATTE/latte.in.other Executable file
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@ -0,0 +1,67 @@
#General controls
CONTROL{
XCONTROL= 1
BASISTYPE= NONORTHO
PARAMPATH= './'
SCLTYPE= TABLE
DEBUGON= 0
FERMIM= 6
CGORLIB= 1 CGTOL= 1.0e-6
KBT= 1.0
NORECS= 5
ENTROPYKIND= 1
PPOTON= 2 VDWON= 0
SPINON= 0 SPINTOL= 1.0e-4
ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
MAXSCF= 250
BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
FULLQCONV= 1 QITER= 0
QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
#QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
ORDERNMOL= 0
SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
MSPARSE= 3000
LCNON= 0 LCNITER= 4 CHTOL= 0.01
SKIN= 1.0
RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
MDON= 1
PBCON= 1
RESTART= 0
CHARGE= 0
XBO= 1
XBODISON= 1
XBODISORDER= 5
NGPU= 2
KON= 0
COMPFORCE= 1
DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
PPFITON= 0
ALLFITON= 0
PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
PARREP= 0
ER= 1.0
#DOKERNEL= T
}
MDCONTROL{
MAXITER= 2000
UDNEIGH= 1
DT= 0.5
TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
DUMPFREQ= 250
RSFREQ= 500
WRTFREQ= 1
TOINITTEMP5= 1
THERMPER= 500
THERMRUN= 50000
NVTON= 0 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
PTARGET= 0.0 NPTTYPE= ISO
SHOCKON= 0
SHOCKSTART= 100000
SHOCKDIR= 1
UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
MDADAPT= 0
GETHUG= 0 E0= -795.725 V0= 896.984864 P0= 0.083149
}

28
examples/QUANTUM/LATTE/latte_mdi.py
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@ -513,20 +513,20 @@ def evaluate():
print("Calling LATTE ...")
time1 = time.time()
print("flags_latte",c_flags_latte[0:6])
print("qm_natoms",c_qm_natoms.value)
#print("flags_latte",c_flags_latte[0:6])
#print("qm_natoms",c_qm_natoms.value)
print("qm_coords",qm_coords)
print("qm_types",qm_types)
print("qm_ntypes",c_qm_ntypes.value)
print("qm_mass",c_qm_mass[0:2])
print("boxlo",c_boxlo[0:3])
print("boxhi",c_boxhi[0:3])
print("xy",c_xy.value)
print("xz",c_xz.value)
print("yz",c_yz.value)
print("maxiter",c_maxiter.value)
print("timestep",c_timestep.value)
print("new_system",c_new_system.value)
#print("qm_types",qm_types)
#print("qm_ntypes",c_qm_ntypes.value)
#print("qm_mass",c_qm_mass[0:2])
#print("boxlo",c_boxlo[0:3])
#print("boxhi",c_boxhi[0:3])
#print("xy",c_xy.value)
#print("xz",c_xz.value)
#print("yz",c_yz.value)
#print("maxiter",c_maxiter.value)
#print("timestep",c_timestep.value)
#print("new_system",c_new_system.value)
liblatte.\
latte(c_flags_latte,byref(c_qm_natoms),qm_coords,
@ -542,7 +542,7 @@ def evaluate():
time2 = time.time()
print("DONE LATTE",latte_error,time2-time1)
print("PE",qm_pe)
print("FORCE",qm_forces)
#print("FORCE",qm_forces)
# clear flags for all MDI commands for next QM evaluation