Task 38596052
| Name | TYK2_A08_A03_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND4398_0 |
| Workunit | 31552147 |
| Created | 24 Mar 2026, 11:00:32 UTC |
| Sent | 24 Mar 2026, 11:00:40 UTC |
| Report deadline | 29 Mar 2026, 11:00:40 UTC |
| Received | 24 Mar 2026, 11:04:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 530887 |
| Run time | 1 min 17 sec |
| CPU time | 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,472.31 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 520.25 MB |
| Peak swap size | 3.46 GB |
| Peak disk usage | 1.42 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>
08:02:18 (22380): wrapper (7.9.26016): starting
08:02:18 (22380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
08:02:32 (22380): Library/usr/bin/tar.exe exited; CPU time 0.125000
08:02:32 (22380): 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
08:03:06 (22380): C:/Windows/system32/cmd.exe exited; CPU time 21.609375
08:03:06 (22380): app exit status: 0x16
08:03:06 (22380): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 691525 bytes.
Dumping objects ->
{3835194} normal block at 0x0000023383BE5920, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835183} normal block at 0x0000023383BE58B0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x0000023383BE5840, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835161} normal block at 0x0000023383BE5370, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835150} normal block at 0x0000023383BE56F0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835119} normal block at 0x0000023385787A00, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x0000023383BDE170, 8 bytes long.
Data: < ºƒ3 > 00 00 BA 83 33 02 00 00
{3833951} normal block at 0x0000023383BDDA40, 8 bytes long.
Data: <Àå˃3 > C0 E5 CB 83 33 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023383BD1140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023383BD2430, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000023383BE60A0, 16 bytes long.
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{290} normal block at 0x0000023383BE6CD0, 16 bytes long.
Data: <Ðq¾ƒ3 > D0 71 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023383BDFA40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000023383BE6050, 16 bytes long.
Data: <¨q¾ƒ3 > A8 71 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023383BE6550, 16 bytes long.
Data: < q¾ƒ3 > 80 71 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023383BE6190, 16 bytes long.
Data: <Xq¾ƒ3 > 58 71 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023383BE5FB0, 16 bytes long.
Data: <0q¾ƒ3 > 30 71 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023383BE5530, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000023383BE6B40, 16 bytes long.
Data: <(ö¼ƒ3 > 28 F6 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023383BDFD40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000023383BE6460, 16 bytes long.
Data: < ö¼ƒ3 > 00 F6 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023383BE5F60, 16 bytes long.
Data: <Øõ¼ƒ3 > D8 F5 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023383BE61E0, 16 bytes long.
Data: <°õ¼ƒ3 > B0 F5 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023383BE6BE0, 16 bytes long.
Data: < õ¼ƒ3 > 88 F5 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023383BE6140, 16 bytes long.
Data: <`õ¼ƒ3 > 60 F5 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023383BE6690, 16 bytes long.
Data: <8õ¼ƒ3 > 38 F5 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023383BE0700, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000023383BE6D20, 16 bytes long.
Data: < õ¼ƒ3 > 10 F5 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023383BCF510, 320 bytes long.
Data: < m¾ƒ3 ¾ƒ3 > 20 6D BE 83 33 02 00 00 00 07 BE 83 33 02 00 00
{271} normal block at 0x0000023383BE6B90, 16 bytes long.
Data: < q¾ƒ3 > 10 71 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023383BE60F0, 16 bytes long.
Data: <èp¾ƒ3 > E8 70 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023383BDF920, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000023383BE6AF0, 16 bytes long.
Data: <Àp¾ƒ3 > C0 70 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023383BE07C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000023383BE6DC0, 16 bytes long.
Data: < p¾ƒ3 > 08 70 BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023383BE6E10, 16 bytes long.
Data: <ào¾ƒ3 > E0 6F BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023383BE6280, 16 bytes long.
Data: <¸o¾ƒ3 > B8 6F BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023383BE62D0, 16 bytes long.
Data: < o¾ƒ3 > 90 6F BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023383BE69B0, 16 bytes long.
Data: <ho¾ƒ3 > 68 6F BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023383BE67D0, 16 bytes long.
Data: <@o¾ƒ3 > 40 6F BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023383BE6E60, 16 bytes long.
Data: < Z¾ƒ3 > 00 5A BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023383BE5A00, 40 bytes long.
Data: <`n¾ƒ3 zx…3 > 60 6E BE 83 33 02 00 00 00 7A 78 85 33 02 00 00
{257} normal block at 0x0000023383BE6000, 16 bytes long.
Data: < o¾ƒ3 > 20 6F BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023383BE68C0, 16 bytes long.
Data: <øn¾ƒ3 > F8 6E BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023383BDFAA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000023383BE5F10, 16 bytes long.
Data: <Ðn¾ƒ3 > D0 6E BE 83 33 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023383BE6ED0, 992 bytes long.
Data: < _¾ƒ3  ú½ƒ3 > 10 5F BE 83 33 02 00 00 A0 FA BD 83 33 02 00 00
{89} normal block at 0x0000023383BE0640, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000023383BDD810, 16 bytes long.
Data: < ñ¼ƒ3 > A0 F1 BC 83 33 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000023383BCF1A0, 40 bytes long.
Data: < ؽƒ3 @ ¾ƒ3 > 10 D8 BD 83 33 02 00 00 40 06 BE 83 33 02 00 00
{66} normal block at 0x0000023383BDE580, 16 bytes long.
Data: < êÅL÷ > 80 EA C5 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023383BDE350, 16 bytes long.
Data: <@éÅL÷ > 40 E9 C5 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023383BDD8B0, 16 bytes long.
Data: <øWÂL÷ > F8 57 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023383BDD7C0, 16 bytes long.
Data: <ØWÂL÷ > D8 57 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023383BDDC20, 16 bytes long.
Data: <P ÂL÷ > 50 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023383BDDC70, 16 bytes long.
Data: <0 ÂL÷ > 30 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023383BDD770, 16 bytes long.
Data: <à ÂL÷ > E0 02 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023383BDDBD0, 16 bytes long.
Data: < ÂL÷ > 10 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023383BDE440, 16 bytes long.
Data: <p ÂL÷ > 70 04 C2 4C F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023383BDD630, 16 bytes long.
Data: < ÀÀL÷ > 18 C0 C0 4C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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