Task 38643553

Name shp2_A20_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6367_2
Workunit 31589696
Created 7 May 2026, 15:33:20 UTC
Sent 7 May 2026, 15:33:24 UTC
Report deadline 12 May 2026, 15:33:24 UTC
Received 7 May 2026, 22:09:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 648534
Run time 2 hours 11 min 19 sec
CPU time 2 hours 11 min 19 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.04 GB
Peak swap size 9.19 GB
Peak disk usage 3.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:57:13 (8448): wrapper (7.9.26016): starting
21:57:13 (8448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
21:57:14 (8448): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:57:14 (8448): 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
00:07:35 (8448): C:/Windows/system32/cmd.exe exited; CPU time 7879.140625
00:07:35 (8448): app exit status: 0x16
00:07:35 (8448): 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: 124395615 bytes.
Dumping objects ->
{3835244} normal block at 0x0000025F0BFEFD60, 48 bytes long.
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{3835233} normal block at 0x0000025F0BFF0000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000025F0BFF0070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835211} normal block at 0x0000025F0A325A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000025F0A3259B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835169} normal block at 0x0000025F0C039B90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000025F0C050ED0, 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) : {3835155} normal block at 0x0000025F0A31D760, 8 bytes long.
 Data: <  . _   > 00 00 2E 0A 5F 02 00 00 
{3834547} normal block at 0x0000025F0C0512F0, 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 0x0000025F0A31DBC0, 8 bytes long.
 Data: <&#224;&#230;0 _   > E0 E6 30 0A 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025F0A327FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025F0A311710, 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 0x0000025F0A326720, 16 bytes long.
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{296} normal block at 0x0000025F0A326270, 16 bytes long.
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{295} normal block at 0x0000025F0A321880, 32 bytes long.
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{294} normal block at 0x0000025F0A326220, 16 bytes long.
 Data: < o2 _           > 18 6F 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025F0A326900, 16 bytes long.
 Data: <&#240;n2 _           > F0 6E 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025F0A326770, 16 bytes long.
 Data: <&#200;n2 _           > C8 6E 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025F0A3260E0, 16 bytes long.
 Data: <&#160;n2 _           > A0 6E 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025F0A325470, 48 bytes long.
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{289} normal block at 0x0000025F0A325D70, 16 bytes long.
 Data: <&#248; 1 _           > F8 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025F0A3215E0, 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 0x0000025F0A325DC0, 16 bytes long.
 Data: <&#208; 1 _           > D0 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025F0A326310, 16 bytes long.
 Data: <&#168; 1 _           > A8 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025F0A3265E0, 16 bytes long.
 Data: <  1 _           > 80 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025F0A325D20, 16 bytes long.
 Data: <X 1 _           > 58 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025F0A326040, 16 bytes long.
 Data: <0 1 _           > 30 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025F0A326590, 16 bytes long.
 Data: <  1 _           > 08 05 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025F0A321040, 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 0x0000025F0A326540, 16 bytes long.
 Data: <&#224; 1 _           > E0 04 31 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025F0A3104E0, 320 bytes long.
 Data: <@e2 _   @ 2 _   > 40 65 32 0A 5F 02 00 00 40 10 32 0A 5F 02 00 00 
{277} normal block at 0x0000025F0A3268B0, 16 bytes long.
 Data: < n2 _           > 80 6E 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025F0A3266D0, 16 bytes long.
 Data: <Xn2 _           > 58 6E 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025F0A321100, 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 0x0000025F0A325F00, 16 bytes long.
 Data: <0n2 _           > 30 6E 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025F0A321D60, 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 0x0000025F0A325E10, 16 bytes long.
 Data: <xm2 _           > 78 6D 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025F0A3264A0, 16 bytes long.
 Data: <Pm2 _           > 50 6D 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025F0A325F50, 16 bytes long.
 Data: <(m2 _           > 28 6D 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025F0A3267C0, 16 bytes long.
 Data: < m2 _           > 00 6D 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025F0A3261D0, 16 bytes long.
 Data: <&#216;l2 _           > D8 6C 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025F0A3262C0, 16 bytes long.
 Data: <&#176;l2 _           > B0 6C 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025F0A326680, 16 bytes long.
 Data: < Z2 _           > 90 5A 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025F0A325A90, 40 bytes long.
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{263} normal block at 0x0000025F0A326400, 16 bytes long.
 Data: < l2 _           > 90 6C 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025F0A326950, 16 bytes long.
 Data: <hl2 _           > 68 6C 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025F0A320F20, 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 0x0000025F0A326AE0, 16 bytes long.
 Data: <@l2 _           > 40 6C 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025F0A326C40, 992 bytes long.
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{95} normal block at 0x0000025F0A321220, 32 bytes long.
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{94} normal block at 0x0000025F0A31DDF0, 16 bytes long.
 Data: <@Y2 _           > 40 59 32 0A 5F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025F0A325940, 40 bytes long.
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{72} normal block at 0x0000025F0A31E3E0, 16 bytes long.
 Data: < &#234;&#253; &#247;           > 80 EA FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025F0A31DAD0, 16 bytes long.
 Data: <@&#233;&#253; &#247;           > 40 E9 FD 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025F0A31DA80, 16 bytes long.
 Data: <&#248;W&#250; &#247;           > F8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025F0A31D6C0, 16 bytes long.
 Data: <&#216;W&#250; &#247;           > D8 57 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025F0A31E2F0, 16 bytes long.
 Data: <P &#250; &#247;           > 50 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025F0A31DB70, 16 bytes long.
 Data: <0 &#250; &#247;           > 30 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025F0A31E250, 16 bytes long.
 Data: <&#224; &#250; &#247;           > E0 02 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025F0A31D940, 16 bytes long.
 Data: <  &#250; &#247;           > 10 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025F0A31D8A0, 16 bytes long.
 Data: <p &#250; &#247;           > 70 04 FA 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025F0A31E340, 16 bytes long.
 Data: < &#192;&#248; &#247;           > 18 C0 F8 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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