Task 38596118
| Name | TYK2_A05_A02_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9692_1 |
| Workunit | 31552131 |
| Created | 24 Mar 2026, 11:04:13 UTC |
| Sent | 24 Mar 2026, 11:04:19 UTC |
| Report deadline | 29 Mar 2026, 11:04:19 UTC |
| Received | 24 Mar 2026, 15:35:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 590806 |
| Run time | 3 min 17 sec |
| CPU time | 1 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 1,712.72 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 558.34 MB |
| Peak swap size | 2.04 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_start_hour>' in GLOBAL_PREFS::parse_day; skipping
24-Mar-2026 11:32:07: Unrecognized XML tag '<gpu_end_hour>' in GLOBAL_PREFS::parse_day; skipping
11:32:07 (22876): wrapper (7.9.26016): starting
11:32:07 (22876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A02_0.pdb
QB_A05_A02_0.xml
QB_A05_A02.inpcrd
QB_A05_A02_input.yaml
QB_A05_A02.pdb
QB_A05_A02.prmtop
QB_A05_A02_sys.xml
run.bat
run.sh
11:32:10 (22876): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:32:10 (22876): 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 'G:\ProgramData\BOINC\slots\3\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 'G:\ProgramData\BOINC\slots\3\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 "G:\ProgramData\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\ProgramData\BOINC\slots\3\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
11:33:36 (22876): C:/Windows/system32/cmd.exe exited; CPU time 62.125000
11:33:36 (22876): app exit status: 0x16
11:33:36 (22876): 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: 1117153 bytes.
Dumping objects ->
{3835493} normal block at 0x000002AF203607D0, 48 bytes long.
Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x000002AF20361480, 48 bytes long.
Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835471} normal block at 0x000002AF20360DF0, 48 bytes long.
Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835460} normal block at 0x000002AF20360D80, 48 bytes long.
Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835449} normal block at 0x000002AF203611E0, 48 bytes long.
Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61
{3835418} normal block at 0x000002AF2040D290, 64 bytes long.
Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44
{3835407} normal block at 0x000002AF2046E850, 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) : {3835404} normal block at 0x000002AF1E975E30, 8 bytes long.
Data: < ’ ¯ > 00 00 92 1E AF 02 00 00
{3834677} normal block at 0x000002AF2046E4E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000002AF1E975DE0, 8 bytes long.
Data: < Î6 ¯ > 00 CE 36 20 AF 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002AF1E9824E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002AF1E96BB20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000002AF1E983E80, 16 bytes long.
Data: < G ¯ > 18 47 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AF1E984240, 16 bytes long.
Data: <ðF ¯ > F0 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002AF1E97BFC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000002AF1E9836B0, 16 bytes long.
Data: <ÈF ¯ > C8 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002AF1E983610, 16 bytes long.
Data: < F ¯ > A0 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002AF1E983F70, 16 bytes long.
Data: <xF ¯ > 78 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002AF1E9835C0, 16 bytes long.
Data: <PF ¯ > 50 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AF1E97ABC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000002AF1E983C00, 16 bytes long.
Data: < \– ¯ > 08 5C 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AF1E97CB60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000002AF1E983FC0, 16 bytes long.
Data: <à[– ¯ > E0 5B 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002AF1E983930, 16 bytes long.
Data: <¸[– ¯ > B8 5B 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002AF1E983B60, 16 bytes long.
Data: < [– ¯ > 90 5B 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AF1E983B10, 16 bytes long.
Data: <h[– ¯ > 68 5B 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002AF1E9841F0, 16 bytes long.
Data: <@[– ¯ > 40 5B 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AF1E983520, 16 bytes long.
Data: < [– ¯ > 18 5B 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AF1E97C680, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000002AF1E983430, 16 bytes long.
Data: <ðZ– ¯ > F0 5A 96 1E AF 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002AF1E965AF0, 320 bytes long.
Data: <04 ¯ Æ— ¯ > 30 34 98 1E AF 02 00 00 80 C6 97 1E AF 02 00 00
{270} normal block at 0x000002AF1E983E30, 16 bytes long.
Data: <0F ¯ > 30 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AF1E983A20, 16 bytes long.
Data: < F ¯ > 08 46 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002AF1E97CC20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000002AF1E984010, 16 bytes long.
Data: <àE ¯ > E0 45 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AF1E97BDE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000002AF1E984380, 16 bytes long.
Data: <(E ¯ > 28 45 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AF1E983DE0, 16 bytes long.
Data: < E ¯ > 00 45 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002AF1E983700, 16 bytes long.
Data: <ØD ¯ > D8 44 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002AF1E983570, 16 bytes long.
Data: <°D ¯ > B0 44 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002AF1E9837F0, 16 bytes long.
Data: < D ¯ > 88 44 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002AF1E983BB0, 16 bytes long.
Data: <`D ¯ > 60 44 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002AF1E9834D0, 16 bytes long.
Data: <ગ ¯ > E0 AA 97 1E AF 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002AF1E97AAE0, 40 bytes long.
Data: <Ð4 ¯ Ò@ ¯ > D0 34 98 1E AF 02 00 00 90 D2 40 20 AF 02 00 00
{256} normal block at 0x000002AF1E983A70, 16 bytes long.
Data: <@D ¯ > 40 44 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002AF1E983CF0, 16 bytes long.
Data: < D ¯ > 18 44 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002AF1E97CA40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000002AF1E9837A0, 16 bytes long.
Data: <ðC ¯ > F0 43 98 1E AF 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002AF1E9843F0, 992 bytes long.
Data: < 7 ¯ @Ê— ¯ > A0 37 98 1E AF 02 00 00 40 CA 97 1E AF 02 00 00
{88} normal block at 0x000002AF1E97C260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000002AF1E976600, 16 bytes long.
Data: <P«— ¯ > 50 AB 97 1E AF 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002AF1E97AB50, 40 bytes long.
Data: < f— ¯ `— ¯ > 00 66 97 1E AF 02 00 00 60 C2 97 1E AF 02 00 00
{65} normal block at 0x000002AF1E975E80, 16 bytes long.
Data: < ê †ö > 80 EA 09 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002AF1E9764C0, 16 bytes long.
Data: <@é †ö > 40 E9 09 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002AF1E9760B0, 16 bytes long.
Data: <øW †ö > F8 57 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002AF1E976010, 16 bytes long.
Data: <ØW †ö > D8 57 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002AF1E975FC0, 16 bytes long.
Data: <P †ö > 50 04 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002AF1E975F70, 16 bytes long.
Data: <0 †ö > 30 04 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002AF1E9768D0, 16 bytes long.
Data: <à †ö > E0 02 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002AF1E976060, 16 bytes long.
Data: < †ö > 10 04 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002AF1E976740, 16 bytes long.
Data: <p †ö > 70 04 06 86 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002AF1E976510, 16 bytes long.
Data: < À †ö > 18 C0 04 86 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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