Task 38621658
| Name | p38_2_A05_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND8238_0 |
| Workunit | 31572521 |
| Created | 20 Apr 2026, 10:42:13 UTC |
| Sent | 20 Apr 2026, 10:42:19 UTC |
| Report deadline | 25 Apr 2026, 10:42:19 UTC |
| Received | 20 Apr 2026, 14:26:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 615825 |
| Run time | 1 hours 47 min 1 sec |
| CPU time | 1 hours 46 min 44 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,910.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 677.45 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 3.04 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>
20:38:34 (11120): wrapper (7.9.26016): starting
20:38:34 (11120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
20:38:35 (11120): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:38:35 (11120): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
22:25:24 (11120): C:/Windows/system32/cmd.exe exited; CPU time 6404.968750
22:25:24 (11120): app exit status: 0x16
22:25:24 (11120): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 133253567 bytes.
Dumping objects ->
{3835790} normal block at 0x00000250340ED930, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835779} normal block at 0x00000250340ED460, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835768} normal block at 0x00000250340ED380, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835757} normal block at 0x00000250340ED310, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835746} normal block at 0x0000025034017E20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835715} normal block at 0x0000025035D290D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835704} normal block at 0x0000025035C50B90, 160 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) : {3835701} normal block at 0x000002503400C240, 8 bytes long.
Data: < e4P > 00 00 65 34 50 02 00 00
{3834819} normal block at 0x0000025035C50F10, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000002503400BDE0, 8 bytes long.
Data: < œ×5P > 90 9C D7 35 50 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025034003E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000025034004D80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000250340187A0, 16 bytes long.
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{298} normal block at 0x00000250340190B0, 16 bytes long.
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Data: <X 4P > 58 98 01 34 50 02 00 00 00 00 00 00 00 00 00 00
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{294} normal block at 0x0000025034018930, 16 bytes long.
Data: < 4P > 08 98 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000250340186B0, 16 bytes long.
Data: <à— 4P > E0 97 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000025034018280, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000025034018E30, 16 bytes long.
Data: <hQ 4P > 68 51 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000025034013630, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000025034018CF0, 16 bytes long.
Data: <@Q 4P > 40 51 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000025034018980, 16 bytes long.
Data: < Q 4P > 18 51 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000025034019060, 16 bytes long.
Data: <ðP 4P > F0 50 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000025034018C50, 16 bytes long.
Data: <ÈP 4P > C8 50 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000250340191F0, 16 bytes long.
Data: < P 4P > A0 50 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025034019150, 16 bytes long.
Data: <xP 4P > 78 50 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000025034012F70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000025034019470, 16 bytes long.
Data: <PP 4P > 50 50 00 34 50 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000025034005050, 320 bytes long.
Data: <p” 4P p/ 4P > 70 94 01 34 50 02 00 00 70 2F 01 34 50 02 00 00
{279} normal block at 0x0000025034018660, 16 bytes long.
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{278} normal block at 0x0000025034018FC0, 16 bytes long.
Data: < — 4P > 98 97 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000250340134B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000025034018610, 16 bytes long.
Data: <p— 4P > 70 97 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025034012F10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000025034018890, 16 bytes long.
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{273} normal block at 0x0000025034019420, 16 bytes long.
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{272} normal block at 0x00000250340193D0, 16 bytes long.
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{271} normal block at 0x0000025034019330, 16 bytes long.
Data: <@– 4P > 40 96 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000250340192E0, 16 bytes long.
Data: < – 4P > 18 96 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000025034018B10, 16 bytes long.
Data: <ð• 4P > F0 95 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000250340188E0, 16 bytes long.
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{266} normal block at 0x0000025034017F70, 40 bytes long.
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{265} normal block at 0x0000025034018A70, 16 bytes long.
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{264} normal block at 0x0000025034019380, 16 bytes long.
Data: <¨• 4P > A8 95 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000025034012E50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000025034018F20, 16 bytes long.
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{261} normal block at 0x0000025034019580, 992 bytes long.
Data: < 4P P. 4P > 20 8F 01 34 50 02 00 00 50 2E 01 34 50 02 00 00
{97} normal block at 0x0000025034013330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002503400CBA0, 16 bytes long.
Data: <`ƒ 4P > 60 83 01 34 50 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000025034018360, 40 bytes long.
Data: < Ë 4P 03 4P > A0 CB 00 34 50 02 00 00 30 33 01 34 50 02 00 00
{74} normal block at 0x000002503400C6A0, 16 bytes long.
Data: < êï ÷ > 80 EA EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002503400C880, 16 bytes long.
Data: <@éï ÷ > 40 E9 EF 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002503400BCF0, 16 bytes long.
Data: <øWì ÷ > F8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002503400C290, 16 bytes long.
Data: <ØWì ÷ > D8 57 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002503400BF20, 16 bytes long.
Data: <P ì ÷ > 50 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002503400CB50, 16 bytes long.
Data: <0 ì ÷ > 30 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002503400CB00, 16 bytes long.
Data: <à ì ÷ > E0 02 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002503400CAB0, 16 bytes long.
Data: < ì ÷ > 10 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002503400CA10, 16 bytes long.
Data: <p ì ÷ > 70 04 EC 01 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002503400C1F0, 16 bytes long.
Data: < Àê ÷ > 18 C0 EA 01 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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