Task 38642076
| Name | tnks2_A18_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1731_4 |
| Workunit | 31585290 |
| Created | 4 May 2026, 15:24:40 UTC |
| Sent | 4 May 2026, 15:24:44 UTC |
| Report deadline | 9 May 2026, 15:24:44 UTC |
| Received | 4 May 2026, 16:11:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622623 |
| Run time | 3 min 53 sec |
| CPU time | 1 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,703.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 477.41 MB |
| Peak swap size | 4.93 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:08:02 (32428): wrapper (7.9.26016): starting
09:08:02 (32428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
09:08:04 (32428): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:08:04 (32428): 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 'B:\Boinc\Boinc-data\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 'B:\Boinc\Boinc-data\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 "B:\Boinc\Boinc-data\slots\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "B:\Boinc\Boinc-data\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "B:\Boinc\Boinc-data\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
09:09:52 (32428): C:/Windows/system32/cmd.exe exited; CPU time 83.781250
09:09:52 (32428): app exit status: 0x16
09:09:52 (32428): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 1821781 bytes.
Dumping objects ->
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{3835269} normal block at 0x000002A02BF56340, 48 bytes long.
Data: <HOME=B:\Boinc\Bo> 48 4F 4D 45 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F
{3835258} normal block at 0x000002A02BF56C70, 48 bytes long.
Data: <TMP=B:\Boinc\Boi> 54 4D 50 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 69
{3835247} normal block at 0x000002A02BF56EA0, 48 bytes long.
Data: <TEMP=B:\Boinc\Bo> 54 45 4D 50 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F
{3835236} normal block at 0x000002A02BF569D0, 48 bytes long.
Data: <TMPDIR=B:\Boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 42 6F 69 6E 63 5C
{3835205} normal block at 0x000002A02D9ECA00, 64 bytes long.
Data: <PATH=B:\Boinc\Bo> 50 41 54 48 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F
{3835194} normal block at 0x000002A02DA91FF0, 141 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) : {3835191} normal block at 0x000002A02BF27740, 8 bytes long.
Data: < ï+  > 00 00 EF 2B A0 02 00 00
{3834565} normal block at 0x000002A02DA91970, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000002A02BF26D40, 8 bytes long.
Data: < ê ,  > 10 EA 00 2C A0 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A02BF30B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A02BF16160, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{291} normal block at 0x000002A02BF321B0, 16 bytes long.
Data: <PAó+  > 50 41 F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A02BF2C080, 32 bytes long.
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{289} normal block at 0x000002A02BF32890, 16 bytes long.
Data: <(Aó+  > 28 41 F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A02BF32570, 16 bytes long.
Data: < Aó+  > 00 41 F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A02BF32340, 16 bytes long.
Data: <Ø@ó+  > D8 40 F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A02BF32020, 16 bytes long.
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{285} normal block at 0x000002A02BF2DBF0, 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 0x000002A02BF32750, 16 bytes long.
Data: <ø`ñ+  > F8 60 F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A02BF2C1A0, 32 bytes long.
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{282} normal block at 0x000002A02BF327F0, 16 bytes long.
Data: <Ð`ñ+  > D0 60 F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A02BF31F30, 16 bytes long.
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{279} normal block at 0x000002A02BF31EE0, 16 bytes long.
Data: < `ñ+  > 80 60 F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A02BF32160, 16 bytes long.
Data: <X`ñ+  > 58 60 F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A02BF32200, 16 bytes long.
Data: <0`ñ+  > 30 60 F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A02BF31E40, 16 bytes long.
Data: < `ñ+  > 08 60 F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A02BF2C740, 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 0x000002A02BF322A0, 16 bytes long.
Data: <à_ñ+  > E0 5F F1 2B A0 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A02BF15FE0, 320 bytes long.
Data: < "ó+  @Çò+  > A0 22 F3 2B A0 02 00 00 40 C7 F2 2B A0 02 00 00
{272} normal block at 0x000002A02BF32520, 16 bytes long.
Data: < @ó+  > 90 40 F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A02BF31DA0, 16 bytes long.
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{270} normal block at 0x000002A02BF2BAE0, 32 bytes long.
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{269} normal block at 0x000002A02BF32700, 16 bytes long.
Data: <@@ó+  > 40 40 F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
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{267} normal block at 0x000002A02BF31FD0, 16 bytes long.
Data: < ?ó+  > 88 3F F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A02BF32980, 16 bytes long.
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{265} normal block at 0x000002A02BF326B0, 16 bytes long.
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{264} normal block at 0x000002A02BF32250, 16 bytes long.
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{263} normal block at 0x000002A02BF31F80, 16 bytes long.
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{262} normal block at 0x000002A02BF31D00, 16 bytes long.
Data: <À>ó+  > C0 3E F3 2B A0 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A02BF32430, 16 bytes long.
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{259} normal block at 0x000002A02BF2D870, 40 bytes long.
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{258} normal block at 0x000002A02BF31E90, 16 bytes long.
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{257} normal block at 0x000002A02BF32390, 16 bytes long.
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{256} normal block at 0x000002A02BF2C320, 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 0x000002A02BF320C0, 16 bytes long.
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{254} normal block at 0x000002A02BF33E50, 992 bytes long.
Data: <À ó+  Ãò+  > C0 20 F3 2B A0 02 00 00 20 C3 F2 2B A0 02 00 00
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{89} normal block at 0x000002A02BF27650, 16 bytes long.
Data: <ÀÙò+  > C0 D9 F2 2B A0 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002A02BF2D9C0, 40 bytes long.
Data: <Pvò+  Âò+  > 50 76 F2 2B A0 02 00 00 00 C2 F2 2B A0 02 00 00
{67} normal block at 0x000002A02BF275B0, 16 bytes long.
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{66} normal block at 0x000002A02BF272E0, 16 bytes long.
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{65} normal block at 0x000002A02BF278D0, 16 bytes long.
Data: <øW‡ø÷ > F8 57 87 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A02BF26E30, 16 bytes long.
Data: <ØW‡ø÷ > D8 57 87 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A02BF27100, 16 bytes long.
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{62} normal block at 0x000002A02BF26CF0, 16 bytes long.
Data: <0 ‡ø÷ > 30 04 87 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A02BF27560, 16 bytes long.
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{60} normal block at 0x000002A02BF276F0, 16 bytes long.
Data: < ‡ø÷ > 10 04 87 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A02BF270B0, 16 bytes long.
Data: <p ‡ø÷ > 70 04 87 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002A02BF274C0, 16 bytes long.
Data: < À…ø÷ > 18 C0 85 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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