Task 38643110
| Name | shp2_A21_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9164_0 |
| Workunit | 31589726 |
| Created | 7 May 2026, 10:45:50 UTC |
| Sent | 7 May 2026, 10:45:54 UTC |
| Report deadline | 12 May 2026, 10:45:54 UTC |
| Received | 7 May 2026, 11:14:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617107 |
| Run time | 27 min 32 sec |
| CPU time | 16 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,352.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 861.70 MB |
| Peak swap size | 8.54 GB |
| Peak disk usage | 2.81 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>
06:50:27 (45680): wrapper (7.9.26016): starting
06:50:28 (45680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
06:50:30 (45680): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:50:30 (45680): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
07:13:34 (45680): C:/Windows/system32/cmd.exe exited; CPU time 980.703125
07:13:34 (45680): app exit status: 0x16
07:13:34 (45680): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 27094359 bytes.
Dumping objects ->
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{3835477} normal block at 0x00000277F5C3CD60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835466} normal block at 0x00000277F5C3D460, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835455} normal block at 0x00000277F3E04BB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835444} normal block at 0x00000277F3E04AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835413} normal block at 0x00000277F5C86A80, 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) : {3835399} normal block at 0x00000277F3DFE860, 8 bytes long.
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{3833959} normal block at 0x00000277F3DFF580, 8 bytes long.
Data: <ÀÝÉõw > C0 DD C9 F5 77 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000277F3E01370, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{293} normal block at 0x00000277F3E00180, 32 bytes long.
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{287} normal block at 0x00000277F3E05880, 16 bytes long.
Data: <Ø ßów > D8 90 DF F3 77 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000277F3E00000, 32 bytes long.
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{285} normal block at 0x00000277F3E063C0, 16 bytes long.
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{283} normal block at 0x00000277F3E058D0, 16 bytes long.
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{282} normal block at 0x00000277F3E05830, 16 bytes long.
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{281} normal block at 0x00000277F3E05D30, 16 bytes long.
Data: <8 ßów > 38 90 DF F3 77 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000277F3E05790, 16 bytes long.
Data: < ßów > 10 90 DF F3 77 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000277F3E056F0, 16 bytes long.
Data: <è ßów > E8 8F DF F3 77 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000277F3DFF820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000277F3E05EC0, 16 bytes long.
Data: <À ßów > C0 8F DF F3 77 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000277F3DF8FC0, 320 bytes long.
Data: <À^àów øßów > C0 5E E0 F3 77 02 00 00 20 F8 DF F3 77 02 00 00
{275} normal block at 0x00000277F3E05740, 16 bytes long.
Data: < gàów > 10 67 E0 F3 77 02 00 00 00 00 00 00 00 00 00 00
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{273} normal block at 0x00000277F3DFFA00, 32 bytes long.
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{272} normal block at 0x00000277F3E06280, 16 bytes long.
Data: <Àfàów > C0 66 E0 F3 77 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000277F3DFFB80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
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{267} normal block at 0x00000277F3E05DD0, 16 bytes long.
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{266} normal block at 0x00000277F3E05BF0, 16 bytes long.
Data: <heàów > 68 65 E0 F3 77 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000277F3E05650, 16 bytes long.
Data: <@eàów > 40 65 E0 F3 77 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000277F3E05970, 16 bytes long.
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{262} normal block at 0x00000277F3E04C20, 40 bytes long.
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{261} normal block at 0x00000277F3E06050, 16 bytes long.
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{260} normal block at 0x00000277F3E05A60, 16 bytes long.
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{259} normal block at 0x00000277F3DFF880, 32 bytes long.
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{258} normal block at 0x00000277F3E05600, 16 bytes long.
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{257} normal block at 0x00000277F3E064D0, 992 bytes long.
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{93} normal block at 0x00000277F3E004E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000277F3DFED60, 16 bytes long.
Data: <àMàów > E0 4D E0 F3 77 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000277F3E04DE0, 40 bytes long.
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{70} normal block at 0x00000277F3DFE900, 16 bytes long.
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{68} normal block at 0x00000277F3DFEEA0, 16 bytes long.
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{67} normal block at 0x00000277F3DFF030, 16 bytes long.
Data: <ØW7Ú÷ > D8 57 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000277F3DFEEF0, 16 bytes long.
Data: <P 7Ú÷ > 50 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000277F3DFF0D0, 16 bytes long.
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{64} normal block at 0x00000277F3DFECC0, 16 bytes long.
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{63} normal block at 0x00000277F3DFEC20, 16 bytes long.
Data: < 7Ú÷ > 10 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000277F3DFE8B0, 16 bytes long.
Data: <p 7Ú÷ > 70 04 37 DA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000277F3DFEFE0, 16 bytes long.
Data: < À5Ú÷ > 18 C0 35 DA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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