Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Driver mode - To communicate with i-PI Python wrapper
10 : !> \par History
11 : !> none
12 : !> \author Michele Ceriotti 03.2012
13 : ! **************************************************************************************************
14 : MODULE ipi_driver
15 : USE ISO_C_BINDING, ONLY: C_CHAR, &
16 : C_DOUBLE, &
17 : C_INT, &
18 : C_LOC, &
19 : C_NULL_CHAR, &
20 : C_PTR
21 : USE bibliography, ONLY: Ceriotti2014, &
22 : Kapil2016, &
23 : cite_reference
24 : USE cell_methods, ONLY: cell_create, &
25 : init_cell
26 : USE cell_types, ONLY: cell_release, &
27 : cell_type
28 : USE cp_external_control, ONLY: external_control
29 : USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
30 : USE cp_subsys_types, ONLY: cp_subsys_get, &
31 : cp_subsys_set, &
32 : cp_subsys_type
33 : USE force_env_methods, ONLY: force_env_calc_energy_force
34 : USE force_env_types, ONLY: force_env_get, &
35 : force_env_type
36 : USE global_types, ONLY: global_environment_type
37 : USE input_section_types, ONLY: section_vals_get_subs_vals, &
38 : section_vals_type, &
39 : section_vals_val_get
40 : USE kinds, ONLY: default_path_length, &
41 : default_string_length, &
42 : dp, &
43 : int_4
44 : USE message_passing, ONLY: mp_para_env_type, &
45 : mp_request_type, &
46 : mp_testany
47 : #ifndef __NO_SOCKETS
48 : USE sockets_interface, ONLY: writebuffer, &
49 : readbuffer, &
50 : open_connect_socket, &
51 : uwait
52 : #endif
53 : USE virial_types, ONLY: virial_type
54 : #include "./base/base_uses.f90"
55 :
56 : IMPLICIT NONE
57 :
58 : PRIVATE
59 :
60 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ipi_driver'
61 :
62 : PUBLIC :: run_driver
63 :
64 : CONTAINS
65 :
66 : ! **************************************************************************************************
67 : !> \brief ...
68 : !> \param force_env ...
69 : !> \param globenv ...
70 : !> \par History
71 : !> 12.2013 included in repository
72 : !> \author Ceriotti
73 : ! **************************************************************************************************
74 :
75 0 : SUBROUTINE run_driver(force_env, globenv)
76 : TYPE(force_env_type), POINTER :: force_env
77 : TYPE(global_environment_type), POINTER :: globenv
78 :
79 : CHARACTER(len=*), PARAMETER :: routineN = 'run_driver'
80 :
81 : #ifdef __NO_SOCKETS
82 : INTEGER :: handle
83 : CALL timeset(routineN, handle)
84 : CPABORT("CP2K was compiled with the __NO_SOCKETS option!")
85 : MARK_USED(globenv)
86 : MARK_USED(force_env)
87 : #else
88 : INTEGER, PARAMETER :: MSGLEN = 12
89 :
90 : CHARACTER(len=default_path_length) :: c_hostname, drv_hostname
91 : CHARACTER(LEN=default_string_length) :: header
92 : INTEGER :: drv_port, handle, i_drv_unix, &
93 : idir, ii, inet, ip, iwait, &
94 : nat, output_unit, socket
95 0 : TYPE(mp_request_type), DIMENSION(2) :: wait_req
96 0 : INTEGER(KIND=int_4), POINTER :: wait_msg(:)
97 : LOGICAL :: drv_unix, fwait, hasdata, &
98 : ionode, should_stop
99 : REAL(KIND=dp) :: cellh(3, 3), cellih(3, 3), &
100 : mxmat(9), pot, vir(3, 3)
101 0 : REAL(KIND=dp), ALLOCATABLE :: combuf(:)
102 : TYPE(cell_type), POINTER :: cpcell
103 : TYPE(mp_para_env_type), POINTER :: para_env
104 : TYPE(cp_subsys_type), POINTER :: subsys
105 : TYPE(section_vals_type), POINTER :: drv_section, motion_section
106 : TYPE(virial_type), POINTER :: virial
107 : REAL(KIND=dp) :: sleeptime
108 :
109 0 : CALL timeset(routineN, handle)
110 :
111 0 : CALL cite_reference(Ceriotti2014)
112 0 : CALL cite_reference(Kapil2016)
113 :
114 : ! server address parsing
115 : ! buffers and temporaries for communication
116 : ! access cp2k structures
117 :
118 0 : CPASSERT(ASSOCIATED(force_env))
119 0 : CALL force_env_get(force_env, para_env=para_env)
120 :
121 0 : hasdata = .FALSE.
122 0 : ionode = para_env%is_source()
123 :
124 0 : output_unit = cp_logger_get_default_io_unit()
125 :
126 : ! reads driver parameters from input
127 0 : motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")
128 0 : drv_section => section_vals_get_subs_vals(motion_section, "DRIVER")
129 :
130 0 : CALL section_vals_val_get(drv_section, "HOST", c_val=drv_hostname)
131 0 : CALL section_vals_val_get(drv_section, "PORT", i_val=drv_port)
132 0 : CALL section_vals_val_get(drv_section, "UNIX", l_val=drv_unix)
133 0 : CALL section_vals_val_get(drv_section, "SLEEP_TIME", r_val=sleeptime)
134 0 : CPASSERT(sleeptime >= 0)
135 :
136 : ! opens the socket
137 0 : socket = 0
138 0 : inet = 1
139 0 : i_drv_unix = 1 ! a bit convoluted. socket.c uses a different convention...
140 0 : IF (drv_unix) i_drv_unix = 0
141 0 : IF (output_unit > 0) THEN
142 0 : WRITE (output_unit, *) "@ i-PI DRIVER BEING LOADED"
143 0 : WRITE (output_unit, *) "@ INPUT DATA: ", TRIM(drv_hostname), drv_port, drv_unix
144 : END IF
145 :
146 0 : c_hostname = TRIM(drv_hostname)//C_NULL_CHAR
147 0 : IF (ionode) CALL open_connect_socket(socket, i_drv_unix, drv_port, c_hostname)
148 :
149 : NULLIFY (wait_msg)
150 0 : ALLOCATE (wait_msg(1))
151 : !now we have a socket, so we can initialize the CP2K environments.
152 0 : NULLIFY (cpcell)
153 0 : CALL cell_create(cpcell)
154 : driver_loop: DO
155 : ! do communication on master node only...
156 0 : header = ""
157 :
158 0 : CALL para_env%sync()
159 :
160 : ! non-blocking sync to avoid useless CPU consumption
161 0 : IF (ionode) THEN
162 0 : CALL readbuffer(socket, header, MSGLEN)
163 0 : wait_msg = 0
164 0 : DO iwait = 0, para_env%num_pe - 1
165 0 : IF (iwait /= para_env%source) THEN
166 0 : CALL para_env%send(msg=wait_msg, dest=iwait, tag=666)
167 : END IF
168 : END DO
169 : ELSE
170 : CALL para_env%irecv(msgout=wait_msg, source=para_env%source, &
171 0 : tag=666, request=wait_req(2))
172 0 : CALL mp_testany(wait_req(2:), flag=fwait)
173 0 : DO WHILE (.NOT. fwait)
174 0 : CALL mp_testany(wait_req(2:), flag=fwait)
175 0 : CALL uwait(sleeptime)
176 : END DO
177 : END IF
178 :
179 0 : CALL para_env%sync()
180 :
181 0 : CALL para_env%bcast(header)
182 :
183 0 : IF (output_unit > 0) WRITE (output_unit, *) " @ DRIVER MODE: Message from server: ", TRIM(header)
184 0 : IF (TRIM(header) == "STATUS") THEN
185 :
186 0 : CALL para_env%sync()
187 0 : IF (ionode) THEN ! does not need init (well, maybe it should, just to check atom numbers and the like... )
188 0 : IF (hasdata) THEN
189 0 : CALL writebuffer(socket, "HAVEDATA ", MSGLEN)
190 : ELSE
191 0 : CALL writebuffer(socket, "READY ", MSGLEN)
192 : END IF
193 : END IF
194 0 : CALL para_env%sync()
195 0 : ELSE IF (TRIM(header) == "POSDATA") THEN
196 0 : IF (ionode) THEN
197 0 : CALL readbuffer(socket, mxmat, 9)
198 0 : cellh = RESHAPE(mxmat, (/3, 3/))
199 0 : CALL readbuffer(socket, mxmat, 9)
200 0 : cellih = RESHAPE(mxmat, (/3, 3/))
201 0 : CALL readbuffer(socket, nat)
202 0 : cellh = TRANSPOSE(cellh)
203 0 : cellih = TRANSPOSE(cellih)
204 : END IF
205 0 : CALL para_env%bcast(cellh)
206 0 : CALL para_env%bcast(cellih)
207 0 : CALL para_env%bcast(nat)
208 0 : IF (.NOT. ALLOCATED(combuf)) ALLOCATE (combuf(3*nat))
209 0 : IF (ionode) CALL readbuffer(socket, combuf, nat*3)
210 0 : CALL para_env%bcast(combuf)
211 :
212 0 : CALL force_env_get(force_env, subsys=subsys)
213 0 : IF (nat /= subsys%particles%n_els) &
214 0 : CPABORT("@DRIVER MODE: Uh-oh! Particle number mismatch between i-PI and cp2k input!")
215 0 : ii = 0
216 0 : DO ip = 1, subsys%particles%n_els
217 0 : DO idir = 1, 3
218 0 : ii = ii + 1
219 0 : subsys%particles%els(ip)%r(idir) = combuf(ii)
220 : END DO
221 : END DO
222 0 : CALL init_cell(cpcell, hmat=cellh)
223 0 : CALL cp_subsys_set(subsys, cell=cpcell)
224 :
225 0 : CALL force_env_calc_energy_force(force_env, calc_force=.TRUE.)
226 :
227 0 : IF (output_unit > 0) WRITE (output_unit, *) " @ DRIVER MODE: Received positions "
228 :
229 0 : combuf = 0
230 0 : ii = 0
231 0 : DO ip = 1, subsys%particles%n_els
232 0 : DO idir = 1, 3
233 0 : ii = ii + 1
234 0 : combuf(ii) = subsys%particles%els(ip)%f(idir)
235 : END DO
236 : END DO
237 0 : CALL force_env_get(force_env, potential_energy=pot)
238 0 : CALL force_env_get(force_env, cell=cpcell)
239 0 : CALL cp_subsys_get(subsys, virial=virial)
240 0 : vir = TRANSPOSE(virial%pv_virial)
241 :
242 0 : CALL external_control(should_stop, "IPI", globenv=globenv)
243 0 : IF (should_stop) EXIT
244 :
245 : hasdata = .TRUE.
246 0 : ELSE IF (TRIM(header) == "GETFORCE") THEN
247 0 : IF (output_unit > 0) WRITE (output_unit, *) " @ DRIVER MODE: Returning v,forces,stress "
248 0 : IF (ionode) THEN
249 0 : CALL writebuffer(socket, "FORCEREADY ", MSGLEN)
250 0 : CALL writebuffer(socket, pot)
251 0 : CALL writebuffer(socket, nat)
252 0 : CALL writebuffer(socket, combuf, 3*nat)
253 0 : CALL writebuffer(socket, RESHAPE(vir, (/9/)), 9)
254 :
255 : ! i-pi can also receive an arbitrary string, that will be printed out to the "extra"
256 : ! trajectory file. this is useful if you want to return additional information, e.g.
257 : ! atomic charges, wannier centres, etc. one must return the number of characters, then
258 : ! the string. here we just send back zero characters.
259 0 : nat = 0
260 0 : CALL writebuffer(socket, nat) ! writes out zero for the length of the "extra" field (not implemented yet!)
261 : END IF
262 : hasdata = .FALSE.
263 : ELSE
264 0 : IF (output_unit > 0) WRITE (output_unit, *) " @DRIVER MODE: Socket disconnected, time to exit."
265 : EXIT
266 : END IF
267 : END DO driver_loop
268 :
269 : ! clean up
270 0 : CALL cell_release(cpcell)
271 0 : DEALLOCATE (wait_msg)
272 : #endif
273 :
274 0 : CALL timestop(handle)
275 :
276 0 : END SUBROUTINE run_driver
277 : END MODULE ipi_driver
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