Task 38644726
| Name | shp2_A09_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4270_4 |
| Workunit | 31589635 |
| Created | 9 May 2026, 9:24:07 UTC |
| Sent | 9 May 2026, 9:24:09 UTC |
| Report deadline | 14 May 2026, 9:24:09 UTC |
| Received | 9 May 2026, 9:54:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628466 |
| Run time | 15 min 47 sec |
| CPU time | 10 min 56 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 806.68 MB |
| Peak swap size | 7.13 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:38:36 (11852): wrapper (7.9.26016): starting
02:38:36 (11852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
02:38:41 (11852): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:38:41 (11852): 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
02:53:22 (11852): C:/Windows/system32/cmd.exe exited; CPU time 656.656250
02:53:22 (11852): app exit status: 0x16
02:53:22 (11852): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 10514213 bytes.
Dumping objects ->
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{3835624} normal block at 0x000002165D8D4D20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000002165D8D4A80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835602} normal block at 0x000002165D8D4A10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835591} normal block at 0x000002165D8D4C40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835560} normal block at 0x000002165F4A80C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000002165F4BE3A0, 102 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) : {3835546} normal block at 0x000002165D8CA7A0, 8 bytes long.
Data: < Ç] > 00 00 C7 5D 16 02 00 00
{3834720} normal block at 0x000002165F4BE870, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002165D8CA660, 8 bytes long.
Data: <ðª ] > F0 AA 8F 5D 16 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002165D8D1460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002165D8C67B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002165D8D5E70, 16 bytes long.
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{294} normal block at 0x000002165D8D5D80, 16 bytes long.
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{293} normal block at 0x000002165D8CFC50, 32 bytes long.
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{292} normal block at 0x000002165D8D56A0, 16 bytes long.
Data: <Xg ] > 58 67 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002165D8D5B00, 16 bytes long.
Data: <0g ] > 30 67 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002165D8D61E0, 16 bytes long.
Data: < g ] > 08 67 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002165D8D5650, 16 bytes long.
Data: <àf ] > E0 66 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002165D8D4AF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002165D8D5600, 16 bytes long.
Data: <h Œ] > 68 90 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002165D8D0310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002165D8D55B0, 16 bytes long.
Data: <@ Œ] > 40 90 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002165D8D5DD0, 16 bytes long.
Data: < Œ] > 18 90 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002165D8D58D0, 16 bytes long.
Data: <ð Œ] > F0 8F 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002165D8D5A10, 16 bytes long.
Data: <È Œ] > C8 8F 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002165D8D5970, 16 bytes long.
Data: <  Œ] > A0 8F 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002165D8D5560, 16 bytes long.
Data: <x Œ] > 78 8F 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002165D8CFBF0, 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 0x000002165D8D5D30, 16 bytes long.
Data: <P Œ] > 50 8F 8C 5D 16 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002165D8C8F50, 320 bytes long.
Data: <0] ] ðûŒ] > 30 5D 8D 5D 16 02 00 00 F0 FB 8C 5D 16 02 00 00
{275} normal block at 0x000002165D8D5C90, 16 bytes long.
Data: <Àf ] > C0 66 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002165D8D63C0, 16 bytes long.
Data: < f ] > 98 66 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002165D8CF830, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002165D8D6370, 16 bytes long.
Data: <pf ] > 70 66 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002165D8CF7D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002165D8D6320, 16 bytes long.
Data: <¸e ] > B8 65 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002165D8D5CE0, 16 bytes long.
Data: < e ] > 90 65 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002165D8D6000, 16 bytes long.
Data: <he ] > 68 65 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002165D8D54C0, 16 bytes long.
Data: <@e ] > 40 65 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002165D8D60A0, 16 bytes long.
Data: < e ] > 18 65 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002165D8D5880, 16 bytes long.
Data: <ðd ] > F0 64 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002165D8D5F60, 16 bytes long.
Data: <`K ] > 60 4B 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002165D8D4B60, 40 bytes long.
Data: <`_ ] À J_ > 60 5F 8D 5D 16 02 00 00 C0 80 4A 5F 16 02 00 00
{261} normal block at 0x000002165D8D6410, 16 bytes long.
Data: <Ðd ] > D0 64 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002165D8D6280, 16 bytes long.
Data: <¨d ] > A8 64 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002165D8D0010, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002165D8D5C40, 16 bytes long.
Data: < d ] > 80 64 8D 5D 16 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002165D8D6480, 992 bytes long.
Data: <@\ ] ] > 40 5C 8D 5D 16 02 00 00 10 00 8D 5D 16 02 00 00
{93} normal block at 0x000002165D8CFFB0, 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 0x000002165D8CA5C0, 16 bytes long.
Data: < Ò‹] > 80 D2 8B 5D 16 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002165D8BD280, 40 bytes long.
Data: <À¥Œ] °ÿŒ] > C0 A5 8C 5D 16 02 00 00 B0 FF 8C 5D 16 02 00 00
{70} normal block at 0x000002165D8CAB10, 16 bytes long.
Data: < êùtö > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002165D8CA890, 16 bytes long.
Data: <@éùtö > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002165D8CB100, 16 bytes long.
Data: <øWötö > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002165D8CA930, 16 bytes long.
Data: <ØWötö > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002165D8CA610, 16 bytes long.
Data: <P ötö > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002165D8CA1B0, 16 bytes long.
Data: <0 ötö > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002165D8CA980, 16 bytes long.
Data: <à ötö > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002165D8CB060, 16 bytes long.
Data: < ötö > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002165D8CA3E0, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002165D8CAED0, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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