Task 38644851
| Name | shp2_A08_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5584_8 |
| Workunit | 31589633 |
| Created | 10 May 2026, 4:41:10 UTC |
| Sent | 10 May 2026, 4:41:14 UTC |
| Report deadline | 15 May 2026, 4:41:14 UTC |
| Received | 10 May 2026, 4:51:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648831 |
| Run time | 7 min 46 sec |
| CPU time | 5 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 783.39 MB |
| Peak swap size | 13.31 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</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>
13:37:57 (10972): wrapper (7.9.26016): starting
13:37:57 (10972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
13:38:00 (10972): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:38:00 (10972): 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\28\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\28\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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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
13:44:02 (10972): C:/Windows/system32/cmd.exe exited; CPU time 337.671875
13:44:02 (10972): app exit status: 0x16
13:44:02 (10972): 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: 6020989 bytes.
Dumping objects ->
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{3835319} normal block at 0x000002C36C00E060, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835308} normal block at 0x000002C36C00E3E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835297} normal block at 0x000002C36C00D960, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835266} normal block at 0x000002C36E05BC80, 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) : {3835253} normal block at 0x000002C36BFDE270, 8 bytes long.
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{3834061} normal block at 0x000002C36BFDE8B0, 8 bytes long.
Data: <ÐØ là > D0 D8 0B 6C C3 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002C36BFD9540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{290} normal block at 0x000002C36BFE48D0, 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 0x000002C36BFEA490, 16 bytes long.
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{288} normal block at 0x000002C36BFE64C0, 32 bytes long.
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{285} normal block at 0x000002C36BFEAD00, 16 bytes long.
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{284} normal block at 0x000002C36BFEAC10, 16 bytes long.
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{283} normal block at 0x000002C36BFEA440, 16 bytes long.
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{282} normal block at 0x000002C36BFEA0D0, 16 bytes long.
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{281} normal block at 0x000002C36BFEA760, 16 bytes long.
Data: <H kà > 48 9C FE 6B C3 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002C36BFE6280, 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 0x000002C36BFE9EF0, 16 bytes long.
Data: < kà > 20 9C FE 6B C3 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002C36BFE9C20, 320 bytes long.
Data: < kà b kà > F0 9E FE 6B C3 02 00 00 80 62 FE 6B C3 02 00 00
{277} normal block at 0x000002C36BFEA1C0, 16 bytes long.
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Data: <(² kà > 28 B2 FE 6B C3 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002C36BFE5F80, 32 bytes long.
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{274} normal block at 0x000002C36BFEAB20, 16 bytes long.
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{273} normal block at 0x000002C36BFE5B00, 32 bytes long.
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{272} normal block at 0x000002C36BFE9EA0, 16 bytes long.
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{271} normal block at 0x000002C36BFEA3A0, 16 bytes long.
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{270} normal block at 0x000002C36BFEA210, 16 bytes long.
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{269} normal block at 0x000002C36BFEA5D0, 16 bytes long.
Data: <а kà > D0 B0 FE 6B C3 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002C36BFEADF0, 16 bytes long.
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{265} normal block at 0x000002C36BFEA300, 16 bytes long.
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{264} normal block at 0x000002C36BFE4550, 40 bytes long.
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{263} normal block at 0x000002C36BFEAA80, 16 bytes long.
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{262} normal block at 0x000002C36BFEA4E0, 16 bytes long.
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{261} normal block at 0x000002C36BFE5FE0, 32 bytes long.
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{260} normal block at 0x000002C36BFE9F40, 16 bytes long.
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{259} normal block at 0x000002C36BFEB010, 992 bytes long.
Data: <@ kà _ kà > 40 9F FE 6B C3 02 00 00 E0 5F FE 6B C3 02 00 00
{95} normal block at 0x000002C36BFE6160, 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 0x000002C36BFDDFF0, 16 bytes long.
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{93} normal block at 0x000002C36BFE4710, 40 bytes long.
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{70} normal block at 0x000002C36BFDE220, 16 bytes long.
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{69} normal block at 0x000002C36BFDE1D0, 16 bytes long.
Data: <@ ¨ > 40 E9 95 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002C36BFDDF00, 16 bytes long.
Data: < W ¨ > F8 57 92 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002C36BFDDEB0, 16 bytes long.
Data: <ØW ¨ > D8 57 92 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002C36BFDE040, 16 bytes long.
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{65} normal block at 0x000002C36BFDEC20, 16 bytes long.
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{64} normal block at 0x000002C36BFDE630, 16 bytes long.
Data: < ¨ > E0 02 92 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002C36BFDE7C0, 16 bytes long.
Data: < ¨ > 10 04 92 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002C36BFDEB30, 16 bytes long.
Data: <p ¨ > 70 04 92 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002C36BFDDF50, 16 bytes long.
Data: < À ¨ > 18 C0 90 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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