Task 38615026
| Name | p38_A27_A28_r0_4-QUICO_ATM_OpenFF_p38-5-6-RND4845_0 |
| Workunit | 31567342 |
| Created | 17 Apr 2026, 15:52:37 UTC |
| Sent | 17 Apr 2026, 15:52:59 UTC |
| Report deadline | 22 Apr 2026, 15:52:59 UTC |
| Received | 17 Apr 2026, 16:23:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 614448 |
| Run time | 21 min 10 sec |
| CPU time | 8 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,148.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 644.84 MB |
| Peak swap size | 3.82 GB |
| Peak disk usage | 3.02 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>
09:03:55 (7780): wrapper (7.9.26016): starting
09:04:01 (7780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A28_0.pdb
QB_A27_A28_0.xml
QB_A27_A28.inpcrd
QB_A27_A28_input.yaml
QB_A27_A28.pdb
QB_A27_A28.prmtop
QB_A27_A28_sys.xml
run.bat
run.sh
09:04:22 (7780): Library/usr/bin/tar.exe exited; CPU time 1.031250
09:04:28 (7780): 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:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
09:19:49 (7780): C:/Windows/system32/cmd.exe exited; CPU time 500.843750
09:19:49 (7780): app exit status: 0x16
09:19:49 (7780): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 6710271 bytes.
Dumping objects ->
{3835211} normal block at 0x000001B8BC185FE0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000001B8BC185F70, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x000001B8BC186360, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835178} normal block at 0x000001B8BC1861A0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835167} normal block at 0x000001B8BC186130, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835136} normal block at 0x000001B8BDCD6040, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835125} normal block at 0x000001B8BC1CEF20, 140 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) : {3835121} normal block at 0x000001B8BC17D790, 8 bytes long.
Data: < ¼¸ > 00 00 14 BC B8 01 00 00
{3834520} normal block at 0x000001B8BC1CEE50, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001B8BC17D7E0, 8 bytes long.
Data: < Ô ¼¸ > 80 D4 16 BC B8 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001B8BC1713B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B8BC171E70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001B8BC184EF0, 16 bytes long.
Data: < [ ¼¸ > 88 5B 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B8BC185120, 16 bytes long.
Data: <`[ ¼¸ > 60 5B 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B8BC180820, 32 bytes long.
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{283} normal block at 0x000001B8BC184BD0, 16 bytes long.
Data: <8[ ¼¸ > 38 5B 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B8BC185030, 16 bytes long.
Data: < [ ¼¸ > 10 5B 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B8BC1853F0, 16 bytes long.
Data: <èZ ¼¸ > E8 5A 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B8BC185300, 16 bytes long.
Data: <ÀZ ¼¸ > C0 5A 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8BC185E90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001B8BC1844F0, 16 bytes long.
Data: <Øï ¼¸ > D8 EF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B8BC180E20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001B8BC184900, 16 bytes long.
Data: <°ï ¼¸ > B0 EF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B8BC1847C0, 16 bytes long.
Data: < ï ¼¸ > 88 EF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B8BC184EA0, 16 bytes long.
Data: <`ï ¼¸ > 60 EF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B8BC184B80, 16 bytes long.
Data: <8ï ¼¸ > 38 EF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B8BC184E50, 16 bytes long.
Data: < ï ¼¸ > 10 EF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B8BC1845E0, 16 bytes long.
Data: <èî ¼¸ > E8 EE 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B8BC180F40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001B8BC184FE0, 16 bytes long.
Data: <Àî ¼¸ > C0 EE 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B8BC16EEC0, 320 bytes long.
Data: <àO ¼¸ @ ¼¸ > E0 4F 18 BC B8 01 00 00 40 0F 18 BC B8 01 00 00
{266} normal block at 0x000001B8BC1844A0, 16 bytes long.
Data: < Z ¼¸ > A0 5A 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B8BC184DB0, 16 bytes long.
Data: <xZ ¼¸ > 78 5A 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B8BC180700, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001B8BC184F40, 16 bytes long.
Data: <PZ ¼¸ > 50 5A 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B8BC1806A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001B8BC1850D0, 16 bytes long.
Data: < Y ¼¸ > 98 59 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B8BC184D60, 16 bytes long.
Data: <pY ¼¸ > 70 59 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B8BC184F90, 16 bytes long.
Data: <HY ¼¸ > 48 59 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B8BC184770, 16 bytes long.
Data: < Y ¼¸ > 20 59 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B8BC184720, 16 bytes long.
Data: <øX ¼¸ > F8 58 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B8BC1846D0, 16 bytes long.
Data: <ÐX ¼¸ > D0 58 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B8BC1849A0, 16 bytes long.
Data: <àÏ ¼¸ > E0 CF 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B8BC16CFE0, 40 bytes long.
Data: < I ¼¸ @`ͽ¸ > A0 49 18 BC B8 01 00 00 40 60 CD BD B8 01 00 00
{252} normal block at 0x000001B8BC184D10, 16 bytes long.
Data: <°X ¼¸ > B0 58 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001B8BC184CC0, 16 bytes long.
Data: < X ¼¸ > 88 58 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001B8BC180460, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001B8BC184E00, 16 bytes long.
Data: <`X ¼¸ > 60 58 18 BC B8 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001B8BC185860, 992 bytes long.
Data: < N ¼¸ ` ¼¸ > 00 4E 18 BC B8 01 00 00 60 04 18 BC B8 01 00 00
{84} normal block at 0x000001B8BC180940, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001B8BC17CC00, 16 bytes long.
Data: <ðà ¼¸ > F0 C3 16 BC B8 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001B8BC16C3F0, 40 bytes long.
Data: < Ì ¼¸ @ ¼¸ > 00 CC 17 BC B8 01 00 00 40 09 18 BC B8 01 00 00
{61} normal block at 0x000001B8BC17DA60, 16 bytes long.
Data: < ê M÷ > 80 EA 12 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B8BC17D6F0, 16 bytes long.
Data: <@é M÷ > 40 E9 12 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B8BC17CDE0, 16 bytes long.
Data: <øW M÷ > F8 57 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B8BC17D6A0, 16 bytes long.
Data: <ØW M÷ > D8 57 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B8BC17CE30, 16 bytes long.
Data: <P M÷ > 50 04 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B8BC17DA10, 16 bytes long.
Data: <0 M÷ > 30 04 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001B8BC17D650, 16 bytes long.
Data: <à M÷ > E0 02 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001B8BC17D2E0, 16 bytes long.
Data: < M÷ > 10 04 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001B8BC17D600, 16 bytes long.
Data: <p M÷ > 70 04 0F 4D F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001B8BC17D5B0, 16 bytes long.
Data: < À M÷ > 18 C0 0D 4D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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