Task 38643706
| Name | shp2_A20_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9524_2 |
| Workunit | 31589713 |
| Created | 7 May 2026, 17:48:11 UTC |
| Sent | 7 May 2026, 17:48:13 UTC |
| Report deadline | 12 May 2026, 17:48:13 UTC |
| Received | 7 May 2026, 17:54:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645421 |
| Run time | 4 min 31 sec |
| CPU time | 3 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,392.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 764.41 MB |
| Peak swap size | 5.36 GB |
| Peak disk usage | 2.03 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>
10:48:18 (15376): wrapper (7.9.26016): starting
10:48:18 (15376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
10:48:20 (15376): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:48:20 (15376): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
10:51:36 (15376): C:/Windows/system32/cmd.exe exited; CPU time 181.328125
10:51:36 (15376): app exit status: 0x16
10:51:36 (15376): 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: 3659599 bytes.
Dumping objects ->
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{3835186} normal block at 0x0000022B86E78630, 48 bytes long.
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{3835175} normal block at 0x0000022B86E785C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835164} normal block at 0x0000022B86E78550, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835153} normal block at 0x0000022B86E784E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835122} normal block at 0x0000022B88ABBD20, 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) : {3835109} normal block at 0x0000022B86E6E450, 8 bytes long.
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Data: <pe± + > 70 65 B1 88 2B 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022B86E664D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{286} normal block at 0x0000022B86E79950, 16 bytes long.
Data: <¨ïå†+ > A8 EF E5 86 2B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022B86E743A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
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{282} normal block at 0x0000022B86E78FF0, 16 bytes long.
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{281} normal block at 0x0000022B86E78DC0, 16 bytes long.
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{280} normal block at 0x0000022B86E78F00, 16 bytes long.
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{279} normal block at 0x0000022B86E78F50, 16 bytes long.
Data: <àîå†+ > E0 EE E5 86 2B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022B86E794A0, 16 bytes long.
Data: <¸îå†+ > B8 EE E5 86 2B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022B86E74CA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000022B86E78CD0, 16 bytes long.
Data: < îå†+ > 90 EE E5 86 2B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022B86E5EE90, 320 bytes long.
Data: <ÐŒç†+  Lç†+ > D0 8C E7 86 2B 02 00 00 A0 4C E7 86 2B 02 00 00
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{272} normal block at 0x0000022B86E74B20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000022B86E79400, 16 bytes long.
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{270} normal block at 0x0000022B86E74940, 32 bytes long.
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{269} normal block at 0x0000022B86E798B0, 16 bytes long.
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Data: <À›ç†+ > C0 9B E7 86 2B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022B86E78FA0, 16 bytes long.
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{260} normal block at 0x0000022B86E79360, 16 bytes long.
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{258} normal block at 0x0000022B86E73EC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000022B86E796D0, 16 bytes long.
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{256} normal block at 0x0000022B86E79B00, 992 bytes long.
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{92} normal block at 0x0000022B86E74160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000022B86E6DEB0, 16 bytes long.
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{90} normal block at 0x0000022B86E78160, 40 bytes long.
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{68} normal block at 0x0000022B86E6E400, 16 bytes long.
Data: <@镶÷ > 40 E9 95 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022B86E6E3B0, 16 bytes long.
Data: <øW’¶÷ > F8 57 92 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022B86E6E090, 16 bytes long.
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{65} normal block at 0x0000022B86E6DE60, 16 bytes long.
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{64} normal block at 0x0000022B86E6D960, 16 bytes long.
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{63} normal block at 0x0000022B86E6E2C0, 16 bytes long.
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{62} normal block at 0x0000022B86E6E040, 16 bytes long.
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{61} normal block at 0x0000022B86E6E1D0, 16 bytes long.
Data: <p ’¶÷ > 70 04 92 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022B86E6E180, 16 bytes long.
Data: < À ¶÷ > 18 C0 90 B6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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