Task 38644093

Name shp2_A26_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0918_7
Workunit 31589773
Created 8 May 2026, 3:38:35 UTC
Sent 8 May 2026, 3:38:38 UTC
Report deadline 13 May 2026, 3:38:38 UTC
Received 8 May 2026, 3:56:53 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 638898
Run time 16 min 3 sec
CPU time 15 min 8 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,492.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.27 MB
Peak swap size 8.63 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:39:43 (32296): wrapper (7.9.26016): starting
12:39:43 (32296): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A23_0.pdb
QB_A26_A23_0.xml
QB_A26_A23.inpcrd
QB_A26_A23_input.yaml
QB_A26_A23.pdb
QB_A26_A23.prmtop
QB_A26_A23_sys.xml
run.bat
run.sh
12:39:44 (32296): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:39:44 (32296): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\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
12:55:01 (32296): C:/Windows/system32/cmd.exe exited; CPU time 908.906250
12:55:01 (32296): app exit status: 0x16
12:55:01 (32296): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 21928233 bytes.
Dumping objects ->
{3835537} normal block at 0x0000022AF0936780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000022AF0936710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x0000022AF09366A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835504} normal block at 0x0000022AF0936BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835493} normal block at 0x0000022AF0936860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835462} normal block at 0x0000022AF2AD8880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835449} normal block at 0x0000022AF092AA20, 8 bytes long.
 Data: <    *   > 00 00 8E F0 2A 02 00 00 
{3834065} normal block at 0x0000022AF092B1A0, 8 bytes long.
 Data: < E&#182; *   > E0 45 B6 F2 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022AF092E4F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022AF0925B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000022AF0934E80, 16 bytes long.
 Data: < d  *           > E8 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022AF0934E30, 16 bytes long.
 Data: <&#192;d  *           > C0 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022AF092FF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000022AF09351F0, 16 bytes long.
 Data: < d  *           > 98 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022AF0934C50, 16 bytes long.
 Data: <pd  *           > 70 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022AF0935B00, 16 bytes long.
 Data: <Hd  *           > 48 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022AF0935A10, 16 bytes long.
 Data: < d  *           > 20 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022AF09369B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000022AF0935060, 16 bytes long.
 Data: <x   *           > 78 8B 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022AF092FFF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000022AF0935AB0, 16 bytes long.
 Data: <P   *           > 50 8B 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022AF0935920, 16 bytes long.
 Data: <(   *           > 28 8B 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022AF0934F70, 16 bytes long.
 Data: <    *           > 00 8B 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022AF0934DE0, 16 bytes long.
 Data: <&#216;   *           > D8 8A 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022AF0935830, 16 bytes long.
 Data: <&#176;   *           > B0 8A 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022AF0934CA0, 16 bytes long.
 Data: <    *           > 88 8A 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022AF0930B30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000022AF0935380, 16 bytes long.
 Data: <`   *           > 60 8A 92 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022AF0928A60, 320 bytes long.
 Data: < S  *   0   *   > 80 53 93 F0 2A 02 00 00 30 0B 93 F0 2A 02 00 00 
{278} normal block at 0x0000022AF0935290, 16 bytes long.
 Data: < d  *           > 00 64 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022AF09356A0, 16 bytes long.
 Data: <&#216;c  *           > D8 63 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022AF0930A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000022AF09358D0, 16 bytes long.
 Data: <&#176;c  *           > B0 63 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022AF0930950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000022AF0935880, 16 bytes long.
 Data: < b  *           > F8 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022AF09351A0, 16 bytes long.
 Data: <&#208;b  *           > D0 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022AF0934D90, 16 bytes long.
 Data: <&#168;b  *           > A8 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022AF09359C0, 16 bytes long.
 Data: < b  *           > 80 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022AF0935420, 16 bytes long.
 Data: <Xb  *           > 58 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022AF0934F20, 16 bytes long.
 Data: <0b  *           > 30 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022AF0935790, 16 bytes long.
 Data: <P&#212;  *           > 50 D4 91 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022AF091D450, 40 bytes long.
 Data: < W  *     &#173; *   > 90 57 93 F0 2A 02 00 00 80 88 AD F2 2A 02 00 00 
{264} normal block at 0x0000022AF0935150, 16 bytes long.
 Data: < b  *           > 10 62 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022AF0935600, 16 bytes long.
 Data: < a  *           > E8 61 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022AF0930290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000022AF0935510, 16 bytes long.
 Data: <&#192;a  *           > C0 61 93 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022AF09361C0, 992 bytes long.
 Data: < U  *       *   > 10 55 93 F0 2A 02 00 00 90 02 93 F0 2A 02 00 00 
{96} normal block at 0x0000022AF09304D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000022AF092A930, 16 bytes long.
 Data: <    *           > 00 E6 91 F0 2A 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022AF091E600, 40 bytes long.
 Data: <0&#169;  *   &#208;   *   > 30 A9 92 F0 2A 02 00 00 D0 04 93 F0 2A 02 00 00 
{71} normal block at 0x0000022AF092AA70, 16 bytes long.
 Data: <  4g            > 80 EA 34 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022AF092A7A0, 16 bytes long.
 Data: <@ 4g            > 40 E9 34 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022AF092AFC0, 16 bytes long.
 Data: < W1g            > F8 57 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022AF092A570, 16 bytes long.
 Data: <&#216;W1g            > D8 57 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022AF092AF70, 16 bytes long.
 Data: <P 1g            > 50 04 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022AF092A750, 16 bytes long.
 Data: <0 1g            > 30 04 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022AF092A7F0, 16 bytes long.
 Data: <  1g            > E0 02 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022AF092ABB0, 16 bytes long.
 Data: <  1g            > 10 04 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022AF092B010, 16 bytes long.
 Data: <p 1g            > 70 04 31 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022AF092B290, 16 bytes long.
 Data: < &#192;/g            > 18 C0 2F 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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