negative PHI error

[shifanmao]

The following input gives error

"Error in MCsim. Negitive phi"

# -----------------------------------------------
#  Keys for a simple melt calculation
#
# -----------------------------------------------
# Simulation basics
SETTYPE 1
CONFINETYPE 0
SIMTYPE 0
STRENGTH_SCHEDULE T
FRMCHEM F
FRMMETH F
PTON T

# Chain parameters
G 16
N 2
FA 0.5
LAM -1.00
EPS 0.01
L0 0.0406666
V 0.1

# Simulation parameters
FPOLY 1.0
#LBOXX 8.2995
#LBOXY 8.2995
#LBOXZ 33.1978

LBOXX 25
LBOXY 25
LBOXZ 25
DEL 1.0000
CHI 1.0
KAP 10
H_A 0.0

# Simulation schedule
#NSTEP 4000000
NSTEP 4000
NPT 100
NNOINT 5
INDMAX 500
N_KAP_ON 5
N_CHI_ON 15

# Parallel-tempering schedule and setup
IND_START_REP_ADAPT 15
IND_END_REP_ADAPT 45
N_REP_ADAPT 1000
LOWER_REP_EXE 0.12
UPPER_REP_EXE 0.22
LOWER_COF_RAIL 0.005
UPPER_COF_RAIL 0.5
REP_ANNEAL_SPEED 0.1
REPLICA_BOUNDS F
INITIAL_MAX_S 0.1
PT_CHI T

# Monte-Carlo settings
CRANK_SHAFT_ON 1
SLIDE_ON 1
PIVOT_ON 1
ROTATE_ON 1
FULL_CHAIN_ROTATION_ON 1
FULL_CHAIN_SLIDE_ON 1
BIND_MOVE_ON 0
CHAIN_FLIP_MOVE_ON 0
CHAIN_SWAP_MOVE_ON 1
REPTATION_MOVE_ON 1
RECENTER_ON T
WINTYPE 1
MIN_SLIDE_WIN 6
MIN_PIVOT_WIN 6
MIN_ACCEPT 0.1
REDUCE_MOVE 6

[shifanmao]

reminder of the solution after discussion:

1. use of unequal box requires to set "confineType = 0" (not in the above input). Add warning when user attempts to use other confineTypes values.
2. line 44 of MC_int should read

if ((mc%simType.ne.0).or.((mc%confineType.ne.0).and.(mc%confineType.ne.4))) then
    print*, "change back to not using temp"
    stop 1
endif

[qmacAstanford]

Changes pushed to git, tell me if you have any further problems.