Task 38616013
| Name | p38_2_A32_A23_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND0575_1 |
| Workunit | 31567995 |
| Created | 17 Apr 2026, 18:07:45 UTC |
| Sent | 17 Apr 2026, 18:07:51 UTC |
| Report deadline | 22 Apr 2026, 18:07:51 UTC |
| Received | 18 Apr 2026, 2:26:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639237 |
| Run time | 2 hours 21 min 27 sec |
| CPU time | 2 hours 21 min 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,330.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 702.21 MB |
| Peak swap size | 9.91 GB |
| Peak disk usage | 3.00 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>
19:09:39 (17456): wrapper (7.9.26016): starting
19:09:39 (17456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
19:09:40 (17456): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:09:40 (17456): 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 'D:\BOINCData\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 'D:\BOINCData\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 "D:\BOINCData\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINCData\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
21:24:56 (17456): C:/Windows/system32/cmd.exe exited; CPU time 8487.484375
21:24:56 (17456): app exit status: 0x16
21:24:56 (17456): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 103578511 bytes.
Dumping objects ->
{3835219} normal block at 0x000001DD841B36C0, 48 bytes long.
Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835208} normal block at 0x000001DD85FA69B0, 32 bytes long.
Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835197} normal block at 0x000001DD85FA6DD0, 32 bytes long.
Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61
{3835186} normal block at 0x000001DD85FA6F50, 32 bytes long.
Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835175} normal block at 0x000001DD85FA6B30, 32 bytes long.
Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44
{3835144} normal block at 0x000001DD841B39D0, 48 bytes long.
Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74
{3835133} normal block at 0x000001DD85F6E080, 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) : {3835130} normal block at 0x000001DD841AD380, 8 bytes long.
Data: < [„Ý > 00 00 5B 84 DD 01 00 00
{3834534} normal block at 0x000001DD85F6E760, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001DD841ADD30, 8 bytes long.
Data: <PKþ…Ý > 50 4B FE 85 DD 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DD841A0C50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DD841A17F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001DD841B5D20, 16 bytes long.
Data: < e „Ý > 18 65 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DD841B5500, 16 bytes long.
Data: <ðd „Ý > F0 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DD841B1060, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001DD841B5460, 16 bytes long.
Data: <Èd „Ý > C8 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DD841B5870, 16 bytes long.
Data: < d „Ý > A0 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DD841B5410, 16 bytes long.
Data: <xd „Ý > 78 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DD841B6180, 16 bytes long.
Data: <Pd „Ý > 50 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DD841B3AB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001DD841B5230, 16 bytes long.
Data: <øì „Ý > F8 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DD841B0CA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001DD841B53C0, 16 bytes long.
Data: <Ðì „Ý > D0 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DD841B5FF0, 16 bytes long.
Data: <¨ì „Ý > A8 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DD841B57D0, 16 bytes long.
Data: < ì „Ý > 80 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DD841B54B0, 16 bytes long.
Data: <Xì „Ý > 58 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DD841B55F0, 16 bytes long.
Data: <0ì „Ý > 30 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DD841B5B90, 16 bytes long.
Data: < ì „Ý > 08 EC 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DD841B0EE0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001DD841B5690, 16 bytes long.
Data: <àë „Ý > E0 EB 19 84 DD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DD8419EBE0, 320 bytes long.
Data: < V „Ý à „Ý > 90 56 1B 84 DD 01 00 00 E0 0E 1B 84 DD 01 00 00
{274} normal block at 0x000001DD841B5FA0, 16 bytes long.
Data: <0d „Ý > 30 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DD841B5CD0, 16 bytes long.
Data: < d „Ý > 08 64 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DD841B0E80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001DD841B5550, 16 bytes long.
Data: <àc „Ý > E0 63 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DD841B0D00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001DD841B5820, 16 bytes long.
Data: <(c „Ý > 28 63 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DD841B5C30, 16 bytes long.
Data: < c „Ý > 00 63 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DD841B5F50, 16 bytes long.
Data: <Øb „Ý > D8 62 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DD841B5280, 16 bytes long.
Data: <°b „Ý > B0 62 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DD841B5A50, 16 bytes long.
Data: < b „Ý > 88 62 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DD841B5A00, 16 bytes long.
Data: <`b „Ý > 60 62 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DD841B5370, 16 bytes long.
Data: <@: „Ý > 40 3A 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DD841B3A40, 40 bytes long.
Data: <pS „Ý Ð9 „Ý > 70 53 1B 84 DD 01 00 00 D0 39 1B 84 DD 01 00 00
{260} normal block at 0x000001DD841B52D0, 16 bytes long.
Data: <@b „Ý > 40 62 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DD841B59B0, 16 bytes long.
Data: < b „Ý > 18 62 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DD841B1360, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001DD841B5AF0, 16 bytes long.
Data: <ða „Ý > F0 61 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DD841B61F0, 992 bytes long.
Data: <ðZ „Ý ` „Ý > F0 5A 1B 84 DD 01 00 00 60 13 1B 84 DD 01 00 00
{92} normal block at 0x000001DD841B0BE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001DD841ADA10, 16 bytes long.
Data: <p< „Ý > 70 3C 1B 84 DD 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001DD841B3C70, 40 bytes long.
Data: < Ú „Ý à „Ý > 10 DA 1A 84 DD 01 00 00 E0 0B 1B 84 DD 01 00 00
{69} normal block at 0x000001DD841AD9C0, 16 bytes long.
Data: < êfå÷ > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DD841AD650, 16 bytes long.
Data: <@éfå÷ > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DD841AD6F0, 16 bytes long.
Data: <øWcå÷ > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DD841AD970, 16 bytes long.
Data: <ØWcå÷ > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DD841AD150, 16 bytes long.
Data: <P cå÷ > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DD841AD880, 16 bytes long.
Data: <0 cå÷ > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DD841ADB00, 16 bytes long.
Data: <à cå÷ > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DD841ADB50, 16 bytes long.
Data: < cå÷ > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DD841AD920, 16 bytes long.
Data: <p cå÷ > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DD841ADE70, 16 bytes long.
Data: < Àaå÷ > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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