Task 38643596
| Name | shp2_A20_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4075_7 |
| Workunit | 31589686 |
| Created | 7 May 2026, 16:00:46 UTC |
| Sent | 7 May 2026, 16:00:49 UTC |
| Report deadline | 12 May 2026, 16:00:49 UTC |
| Received | 7 May 2026, 16:22:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641223 |
| Run time | 14 min 36 sec |
| CPU time | 14 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,556.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.95 MB |
| Peak swap size | 7.07 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>
09:06:29 (46332): wrapper (7.9.26016): starting
09:06:29 (46332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
09:06:30 (46332): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:06:30 (46332): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
09:21:19 (46332): C:/Windows/system32/cmd.exe exited; CPU time 869.687500
09:21:19 (46332): app exit status: 0x16
09:21:19 (46332): 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: 22078167 bytes.
Dumping objects ->
{3836230} normal block at 0x00000248DA8A3DC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836219} normal block at 0x00000248DA8A3B90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836208} normal block at 0x00000248DA8A3D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3836197} normal block at 0x00000248D8D262D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3836186} normal block at 0x00000248D8D26260, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3836155} normal block at 0x00000248DA9AE4F0, 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) : {3836142} normal block at 0x00000248D8D1CBB0, 8 bytes long.
Data: < ÙH > 00 00 1A D9 48 02 00 00
{3833971} normal block at 0x00000248D8D1CB10, 8 bytes long.
Data: <P­ ÚH > 50 AD A0 DA 48 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000248D8D16D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000248D8D17340, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x00000248D8D26880, 16 bytes long.
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{300} normal block at 0x00000248D8D26C90, 16 bytes long.
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{299} normal block at 0x00000248D8D20C10, 32 bytes long.
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{297} normal block at 0x00000248D8D26BF0, 16 bytes long.
Data: <àxÒØH > E0 78 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000248D8D26740, 16 bytes long.
Data: <¸xÒØH > B8 78 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000248D8D27320, 16 bytes long.
Data: < xÒØH > 90 78 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000248D8D25E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x00000248D8D27000, 16 bytes long.
Data: <ÈÿÐØH > C8 FF D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000248D8D206D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x00000248D8D269C0, 16 bytes long.
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{289} normal block at 0x00000248D8D26B50, 16 bytes long.
Data: <xÿÐØH > 78 FF D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000248D8D26560, 16 bytes long.
Data: <PÿÐØH > 50 FF D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000248D8D270F0, 16 bytes long.
Data: <(ÿÐØH > 28 FF D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000248D8D272D0, 16 bytes long.
Data: < ÿÐØH > 00 FF D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000248D8D265B0, 16 bytes long.
Data: <ØþÐØH > D8 FE D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000248D8D20670, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x00000248D8D26FB0, 16 bytes long.
Data: <°þÐØH > B0 FE D0 D8 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000248D8D0FEB0, 320 bytes long.
Data: <°oÒØH p ÒØH > B0 6F D2 D8 48 02 00 00 70 06 D2 D8 48 02 00 00
{281} normal block at 0x00000248D8D27190, 16 bytes long.
Data: <pxÒØH > 70 78 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000248D8D26A10, 16 bytes long.
Data: <HxÒØH > 48 78 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000248D8D20B50, 32 bytes long.
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{278} normal block at 0x00000248D8D26650, 16 bytes long.
Data: < xÒØH > 20 78 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000248D8D20250, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x00000248D8D26F60, 16 bytes long.
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{275} normal block at 0x00000248D8D268D0, 16 bytes long.
Data: <@wÒØH > 40 77 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000248D8D26D30, 16 bytes long.
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{273} normal block at 0x00000248D8D26D80, 16 bytes long.
Data: <ðvÒØH > F0 76 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000248D8D26510, 16 bytes long.
Data: <ÈvÒØH > C8 76 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000248D8D273C0, 16 bytes long.
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{269} normal block at 0x00000248D8D26B00, 16 bytes long.
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{268} normal block at 0x00000248D8D25D20, 40 bytes long.
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{267} normal block at 0x00000248D8D26970, 16 bytes long.
Data: < vÒØH > 80 76 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000248D8D26830, 16 bytes long.
Data: <XvÒØH > 58 76 D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000248D8D201F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x00000248D8D26F10, 16 bytes long.
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{263} normal block at 0x00000248D8D27630, 992 bytes long.
Data: < oÒØH ð ÒØH > 10 6F D2 D8 48 02 00 00 F0 01 D2 D8 48 02 00 00
{99} normal block at 0x00000248D8D20850, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x00000248D8D1C840, 16 bytes long.
Data: <à^ÒØH > E0 5E D2 D8 48 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000248D8D25EE0, 40 bytes long.
Data: <@ÈÑØH P ÒØH > 40 C8 D1 D8 48 02 00 00 50 08 D2 D8 48 02 00 00
{76} normal block at 0x00000248D8D1BF80, 16 bytes long.
Data: < êM¿÷ > 80 EA 4D BF F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000248D8D1C700, 16 bytes long.
Data: <@éM¿÷ > 40 E9 4D BF F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000248D8D1C6B0, 16 bytes long.
Data: <øWJ¿÷ > F8 57 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000248D8D1C250, 16 bytes long.
Data: <ØWJ¿÷ > D8 57 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000248D8D1C7F0, 16 bytes long.
Data: <P J¿÷ > 50 04 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000248D8D1BDA0, 16 bytes long.
Data: <0 J¿÷ > 30 04 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000248D8D1C390, 16 bytes long.
Data: <à J¿÷ > E0 02 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000248D8D1C660, 16 bytes long.
Data: < J¿÷ > 10 04 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000248D8D1C8E0, 16 bytes long.
Data: <p J¿÷ > 70 04 4A BF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000248D8D1CAC0, 16 bytes long.
Data: < ÀH¿÷ > 18 C0 48 BF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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