Task 38643067

Name shp2_A20_A03_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4595_0
Workunit 31589685
Created 7 May 2026, 10:41:54 UTC
Sent 7 May 2026, 10:41:56 UTC
Report deadline 12 May 2026, 10:41:56 UTC
Received 8 May 2026, 17:00:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 491403
Run time 2 hours 52 min 22 sec
CPU time 2 hours 49 min 40 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,335.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 843.72 MB
Peak swap size 13.14 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:07:26 (10692): wrapper (7.9.26016): starting
16:07:26 (10692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
16:07:27 (10692): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:27 (10692): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "C:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
18:59:00 (10692): C:/Windows/system32/cmd.exe exited; CPU time 10180.734375
18:59:00 (10692): app exit status: 0x16
18:59:00 (10692): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 155954929 bytes.
Dumping objects ->
{3835281} normal block at 0x0000017D1EDB9120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000017D1EDB8E10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000017D1EDB9580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000017D1EDB99E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000017D1EDB90B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x0000017D20B19010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000017D20B2E9C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835192} normal block at 0x0000017D1ED8DAE0, 8 bytes long.
 Data: <  &#213; }   > 00 00 D5 1E 7D 01 00 00 
{3834568} normal block at 0x0000017D20B2EBD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017D1ED8DA90, 8 bytes long.
 Data: < &#216;&#215; }   > 80 D8 D7 1E 7D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017D1ED81030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017D1ED82270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000017D1ED965E0, 16 bytes long.
 Data: <Hl&#217; }           > 48 6C D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017D1ED963B0, 16 bytes long.
 Data: < l&#217; }           > 20 6C D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017D1ED91400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000017D1ED96720, 16 bytes long.
 Data: <&#248;k&#217; }           > F8 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017D1ED964A0, 16 bytes long.
 Data: <&#208;k&#217; }           > D0 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017D1ED95BE0, 16 bytes long.
 Data: <&#168;k&#217; }           > A8 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017D1ED96220, 16 bytes long.
 Data: < k&#217; }           > 80 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017D1ED94100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000017D1ED961D0, 16 bytes long.
 Data: <&#216;&#243;&#215; }           > D8 F3 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017D1ED90EC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000017D1ED96400, 16 bytes long.
 Data: <&#176;&#243;&#215; }           > B0 F3 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017D1ED95FF0, 16 bytes long.
 Data: < &#243;&#215; }           > 88 F3 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017D1ED96270, 16 bytes long.
 Data: <`&#243;&#215; }           > 60 F3 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017D1ED960E0, 16 bytes long.
 Data: <8&#243;&#215; }           > 38 F3 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017D1ED96040, 16 bytes long.
 Data: < &#243;&#215; }           > 10 F3 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017D1ED95FA0, 16 bytes long.
 Data: <&#232;&#242;&#215; }           > E8 F2 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017D1ED910A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000017D1ED966D0, 16 bytes long.
 Data: <&#192;&#242;&#215; }           > C0 F2 D7 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017D1ED7F2C0, 320 bytes long.
 Data: <&#208;f&#217; }   &#160; &#217; }   > D0 66 D9 1E 7D 01 00 00 A0 10 D9 1E 7D 01 00 00 
{277} normal block at 0x0000017D1ED95F00, 16 bytes long.
 Data: <`k&#217; }           > 60 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017D1ED96450, 16 bytes long.
 Data: <8k&#217; }           > 38 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017D1ED91940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000017D1ED95A00, 16 bytes long.
 Data: < k&#217; }           > 10 6B D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017D1ED91B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000017D1ED95EB0, 16 bytes long.
 Data: <Xj&#217; }           > 58 6A D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017D1ED96680, 16 bytes long.
 Data: <0j&#217; }           > 30 6A D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017D1ED95DC0, 16 bytes long.
 Data: < j&#217; }           > 08 6A D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017D1ED96360, 16 bytes long.
 Data: <&#224;i&#217; }           > E0 69 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017D1ED96130, 16 bytes long.
 Data: <&#184;i&#217; }           > B8 69 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017D1ED96810, 16 bytes long.
 Data: < i&#217; }           > 90 69 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017D1ED968B0, 16 bytes long.
 Data: <&#176;?&#217; }           > B0 3F D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017D1ED93FB0, 40 bytes long.
 Data: <&#176;h&#217; }     &#177; }   > B0 68 D9 1E 7D 01 00 00 10 90 B1 20 7D 01 00 00 
{263} normal block at 0x0000017D1ED96090, 16 bytes long.
 Data: <pi&#217; }           > 70 69 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017D1ED95CD0, 16 bytes long.
 Data: <Hi&#217; }           > 48 69 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017D1ED90E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000017D1ED95C30, 16 bytes long.
 Data: < i&#217; }           > 20 69 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017D1ED96920, 992 bytes long.
 Data: <0\&#217; }   ` &#217; }   > 30 5C D9 1E 7D 01 00 00 60 0E D9 1E 7D 01 00 00 
{95} normal block at 0x0000017D1ED91100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000017D1ED8DC20, 16 bytes long.
 Data: <&#192;B&#217; }           > C0 42 D9 1E 7D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017D1ED942C0, 40 bytes long.
 Data: < &#220;&#216; }     &#217; }   > 20 DC D8 1E 7D 01 00 00 00 11 D9 1E 7D 01 00 00 
{72} normal block at 0x0000017D1ED8E0D0, 16 bytes long.
 Data: < &#234;x &#247;           > 80 EA 78 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017D1ED8DD60, 16 bytes long.
 Data: <@&#233;x &#247;           > 40 E9 78 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017D1ED8D400, 16 bytes long.
 Data: <&#248;Wu &#247;           > F8 57 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017D1ED8D450, 16 bytes long.
 Data: <&#216;Wu &#247;           > D8 57 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017D1ED8DA40, 16 bytes long.
 Data: <P u &#247;           > 50 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017D1ED8DD10, 16 bytes long.
 Data: <0 u &#247;           > 30 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017D1ED8DCC0, 16 bytes long.
 Data: <&#224; u &#247;           > E0 02 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017D1ED8D860, 16 bytes long.
 Data: <  u &#247;           > 10 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017D1ED8D810, 16 bytes long.
 Data: <p u &#247;           > 70 04 75 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017D1ED8D680, 16 bytes long.
 Data: < &#192;s &#247;           > 18 C0 73 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra