Task 38643487
| Name | shp2_A01_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6696_4 |
| Workunit | 31589594 |
| Created | 7 May 2026, 14:51:27 UTC |
| Sent | 7 May 2026, 14:51:38 UTC |
| Report deadline | 12 May 2026, 14:51:38 UTC |
| Received | 8 May 2026, 0:21:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641455 |
| Run time | 5 hours 26 min 59 sec |
| CPU time | 3 hours 49 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,957.87 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.02 GB |
| Peak swap size | 9.66 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:54:39 (22084): wrapper (7.9.26016): starting
21:54:39 (22084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
21:54:42 (22084): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:54:42 (22084): 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
03:19:40 (22084): C:/Windows/system32/cmd.exe exited; CPU time 13773.718750
03:19:40 (22084): app exit status: 0x16
03:19:40 (22084): 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: 164963459 bytes.
Dumping objects ->
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{3835414} normal block at 0x0000020CF2683DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835403} normal block at 0x0000020CF2683D80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835392} normal block at 0x0000020CF26837D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835381} normal block at 0x0000020CF2683D10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835350} normal block at 0x0000020CF4347490, 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) : {3835337} normal block at 0x0000020CF267E100, 8 bytes long.
Data: < ¿ò > 00 00 BF F2 0C 02 00 00
{3833953} normal block at 0x0000020CF267E010, 8 bytes long.
Data: <°d:ô > B0 64 3A F4 0C 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020CF2676070, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x0000020CF2684510, 32 bytes long.
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Data: < žhò > 00 9E 68 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020CF2683CA0, 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 0x0000020CF2689630, 16 bytes long.
Data: <H3gò > 48 33 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CF2684C30, 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 0x0000020CF26894A0, 16 bytes long.
Data: < 3gò > 20 33 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CF2689680, 16 bytes long.
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{279} normal block at 0x0000020CF2689310, 16 bytes long.
Data: <Ð2gò > D0 32 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CF2689040, 16 bytes long.
Data: <¨2gò > A8 32 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020CF2688E10, 16 bytes long.
Data: < 2gò > 80 32 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020CF2688FF0, 16 bytes long.
Data: <X2gò > 58 32 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CF2684210, 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 0x0000020CF2689450, 16 bytes long.
Data: <02gò > 30 32 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CF2673230, 320 bytes long.
Data: <P”hò Bhò > 50 94 68 F2 0C 02 00 00 10 42 68 F2 0C 02 00 00
{272} normal block at 0x0000020CF2688C30, 16 bytes long.
Data: <à hò > E0 9D 68 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CF26894F0, 16 bytes long.
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{270} normal block at 0x0000020CF26850B0, 32 bytes long.
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{269} normal block at 0x0000020CF2689540, 16 bytes long.
Data: < hò > 90 9D 68 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CF26841B0, 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 0x0000020CF2689270, 16 bytes long.
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{264} normal block at 0x0000020CF2689180, 16 bytes long.
Data: <`œhò > 60 9C 68 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020CF2688F50, 16 bytes long.
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{262} normal block at 0x0000020CF26899F0, 16 bytes long.
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{260} normal block at 0x0000020CF2689900, 16 bytes long.
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{259} normal block at 0x0000020CF2683C30, 40 bytes long.
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{258} normal block at 0x0000020CF26895E0, 16 bytes long.
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Data: <È›hò > C8 9B 68 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020CF2684630, 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 0x0000020CF2688E60, 16 bytes long.
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{254} normal block at 0x0000020CF2689BA0, 992 bytes long.
Data: <`Žhò 0Fhò > 60 8E 68 F2 0C 02 00 00 30 46 68 F2 0C 02 00 00
{90} normal block at 0x0000020CF2684E10, 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 0x0000020CF267DF20, 16 bytes long.
Data: < gò > 00 10 67 F2 0C 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000020CF2671000, 40 bytes long.
Data: < ßgò Nhò > 20 DF 67 F2 0C 02 00 00 10 4E 68 F2 0C 02 00 00
{67} normal block at 0x0000020CF267DAC0, 16 bytes long.
Data: < ꑪ÷ > 80 EA 91 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CF267E420, 16 bytes long.
Data: <@鑪÷ > 40 E9 91 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CF267DE80, 16 bytes long.
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{64} normal block at 0x0000020CF267DE30, 16 bytes long.
Data: <ØWŽª÷ > D8 57 8E AA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CF267E060, 16 bytes long.
Data: <P Žª÷ > 50 04 8E AA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020CF267E330, 16 bytes long.
Data: <0 Žª÷ > 30 04 8E AA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020CF267E380, 16 bytes long.
Data: <à Žª÷ > E0 02 8E AA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020CF267DC50, 16 bytes long.
Data: < Žª÷ > 10 04 8E AA F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020CF267DDE0, 16 bytes long.
Data: <p Žª÷ > 70 04 8E AA F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020CF267DED0, 16 bytes long.
Data: < ÀŒª÷ > 18 C0 8C AA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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