Task 38643843
| Name | shp2_A22_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4452_7 |
| Workunit | 31589744 |
| Created | 7 May 2026, 20:49:24 UTC |
| Sent | 7 May 2026, 20:49:28 UTC |
| Report deadline | 12 May 2026, 20:49:28 UTC |
| Received | 8 May 2026, 0:00:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619497 |
| Run time | 7 min 47 sec |
| CPU time | 5 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,905.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 697.70 MB |
| Peak swap size | 2.32 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:52:29 (18904): wrapper (7.9.26016): starting
19:52:29 (18904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
19:52:32 (18904): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:52:32 (18904): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
19:58:39 (18904): C:/Windows/system32/cmd.exe exited; CPU time 334.406250
19:58:39 (18904): app exit status: 0x16
19:58:39 (18904): 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: 4766331 bytes.
Dumping objects ->
{3835302} normal block at 0x0000024553AF1490, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x0000024553AF15E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x0000024553AF1420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x0000024553AF1880, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000024553AF0A80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x0000024553BE2E10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000024553BFD040, 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) : {3835213} normal block at 0x00000245520A7D10, 8 bytes long.
Data: < RE > 00 00 05 52 45 02 00 00
{3834564} normal block at 0x0000024553BFCCD0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x00000245520A7950, 8 bytes long.
Data: <0)ÇSE > 30 29 C7 53 45 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000245520B13F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002455209CE30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <H4 RE > 48 34 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000245520B2890, 16 bytes long.
Data: < 4 RE > 20 34 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000245520AE210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000245520B2C50, 16 bytes long.
Data: <ha RE > 68 61 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000245520AC2D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000245520B2CA0, 16 bytes long.
Data: <@a RE > 40 61 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000245520B27A0, 16 bytes long.
Data: < a RE > 18 61 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000245520B2DE0, 16 bytes long.
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{278} normal block at 0x00000245520B2930, 16 bytes long.
Data: <È` RE > C8 60 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000245520B2C00, 16 bytes long.
Data: < ` RE > A0 60 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000245520B3150, 16 bytes long.
Data: <x` RE > 78 60 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000245520ACD50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000245520B2520, 16 bytes long.
Data: <P` RE > 50 60 09 52 45 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024552096050, 320 bytes long.
Data: < % RE PÍ RE > 20 25 0B 52 45 02 00 00 50 CD 0A 52 45 02 00 00
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Data: <Ø3 RE > D8 33 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000245520AC030, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000245520B22F0, 16 bytes long.
Data: <°3 RE > B0 33 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000245520AC150, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000245520B2BB0, 16 bytes long.
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{266} normal block at 0x00000245520B2FC0, 16 bytes long.
Data: <Ð2 RE > D0 32 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000245520B2610, 16 bytes long.
Data: <¨2 RE > A8 32 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000245520B2AC0, 16 bytes long.
Data: < 2 RE > 80 32 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
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Data: <X2 RE > 58 32 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
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{259} normal block at 0x00000245520AE130, 40 bytes long.
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{258} normal block at 0x00000245520B2F70, 16 bytes long.
Data: < 2 RE > 10 32 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000245520B2390, 16 bytes long.
Data: <è1 RE > E8 31 0B 52 45 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000245520AC690, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000245520B2980, 16 bytes long.
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{254} normal block at 0x00000245520B31C0, 992 bytes long.
Data: < ) RE Æ RE > 80 29 0B 52 45 02 00 00 90 C6 0A 52 45 02 00 00
{90} normal block at 0x00000245520AC930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000245520A7E50, 16 bytes long.
Data: <ðÛ RE > F0 DB 0A 52 45 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000245520ADBF0, 40 bytes long.
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{67} normal block at 0x00000245520A7D60, 16 bytes long.
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Data: <@é– ÷ > 40 E9 96 03 F7 7F 00 00 00 00 00 00 00 00 00 00
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Data: <øW“ ÷ > F8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000245520A7180, 16 bytes long.
Data: <ØW“ ÷ > D8 57 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000245520A7C70, 16 bytes long.
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{62} normal block at 0x00000245520A7CC0, 16 bytes long.
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{61} normal block at 0x00000245520A79F0, 16 bytes long.
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{60} normal block at 0x00000245520A8080, 16 bytes long.
Data: < “ ÷ > 10 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000245520A7130, 16 bytes long.
Data: <p “ ÷ > 70 04 93 03 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000245520A7C20, 16 bytes long.
Data: < À‘ ÷ > 18 C0 91 03 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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