RASSI is unable to run in PARALLEL mode, INTERNAL_ERROR was raised
Hi, I am running v19.11 code in OpenMPI-2.0.4, GA-5.6.3 gcc-4.8.5, and I found that once I run RASSI with more than 1 cpu it will crash immediately, could someone help for such issue? (IF I add >>> export MOLCAS_NPROCS=1
before start RASSI, it works without any error.)
full log file is here: c1-m.zip, input file is at the top of output
I paste rassi part here for convenience
Best thanks
Jingtao
>>> COPY c1.JobIph c1.JobIph.d
>>> SHELL ln -sf c1.JobIph.s JOB001
>>> SHELL ln -sf c1.JobIph.q JOB002
>>> SHELL ln -sf c1.JobIph.d JOB003
*** symbolic link created: INPORB -> c1.RasOrb
--- Start Module: rassi at Sun Mar 1 19:44:39 2020 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&RASSI
launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
available to each process: 16 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
********************************************************************************
* *
* General data section *
* *
********************************************************************************
Specific data for JOBIPH file JOB001
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Sun Mar 1 19:30:39 2020
CASSCF title (first line only):
Energy of sixtet state
STATE IRREP: 1
SPIN MULTIPLICITY: 6
ACTIVE ELECTRONS: 9
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 21
Specific data for JOBIPH file JOB002
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Sun Mar 1 19:30:39 2020
CASSCF title (first line only):
Energy of quartet state
STATE IRREP: 1
SPIN MULTIPLICITY: 4
ACTIVE ELECTRONS: 9
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 224
Specific data for JOBIPH file JOB003
-------------------------------------
Header from SEWARD:
Integrals generated by seward 4.2.0 , Sun Mar 1 19:30:39 2020
CASSCF title (first line only):
Energy of doublet state
STATE IRREP: 1
SPIN MULTIPLICITY: 2
ACTIVE ELECTRONS: 9
MAX RAS1 HOLES: 0
MAX RAS3 ELECTRONS: 0
NR OF CONFIG: 490
###############################################################################
###############################################################################
### ###
### ###
### WARNING: EJOB used when HEFF is available, possible ###
### extra interaction between states is ignored! ###
### ###
### ###
###############################################################################
###############################################################################
The following data are common to all the states:
------------------------------------------------
(note: frozen counts as inactive, deleted as secondary)
Nr of irreps: 1
Total No./Irrep
Irrep 1
a
INACTIVE 31 31
ACTIVE 7 7
SECONDARY 132 132
BASIS 170 170
RAS1 0 0
RAS2 7 7
RAS3 0 0
MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
EIGENSTATES OF A SPIN-FREE HAMILTONIAN WILL BE COMPUTED BASED ON:
a Hamiltonian matrix assumed to be diagonal with energies read from the wavefunction file(s).
SO coupling elements will be added.
EIGENSTATES OF SPIN-ORBIT HAMILTONIAN WILL BE COMPUTED
MATRIX ELEMENTS OVER SPIN EIGENSTATES FOR:
ANGMOM 1 (ANTISING) ANGMOM 2 (ANTISING) ANGMOM 3 (ANTISING)
AMFI 1 (ANTITRIP) AMFI 2 (ANTITRIP) AMFI 3 (ANTITRIP)
Nr of states: 279
State: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
JobIph: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Root nr: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
State: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
JobIph: 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19
State: 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
State: 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59
State: 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79
State: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99
State: 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140
JobIph: 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
Root nr: 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119
State: 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
JobIph: 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3
Root nr: 120 121 122 123 124 125 126 127 128 1 2 3 4 5 6 7 8 9 10 11
State: 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
State: 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51
State: 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
State: 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91
State: 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111
State: 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279
JobIph: 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
Root nr: 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130
[ process 11]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 6]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 9]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 3]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 4]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 10]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 2]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 14]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 15]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 1]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 13]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 8]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 5]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 12]: xquit (rc = 128): _INTERNAL_ERROR_
[ process 7]: xquit (rc = 128): _INTERNAL_ERROR_
#0 0x7F731E85E697
#1 0x5540FD in xabort_
#2 0x551EAB in xquit_
#3 0x554A88 in abend_
#4 0x4488AB in readin_rassi_
#5 0x49AE20 in inpctl_rassi_
#6 0x443A45 in rassi_
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 11 in communicator MPI_COMM_WORLD
with errorcode 128.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--- Stop Module: rassi at Sun Mar 1 19:44:42 2020 /rc=_RC_INTERNAL_ERROR_ ---
*** files: xmldump
saved to directory /home/xsm_713/CJT/speedup-test
--- Module rassi spent 3 seconds ---
Timing: Wall=884.09 User=8294.33 System=693.84
Edited by JingTao Chen