Task 38596148
| Name | TYK2_A10_A04_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7340_1 |
| Workunit | 31552179 |
| Created | 24 Mar 2026, 11:07:13 UTC |
| Sent | 24 Mar 2026, 11:07:20 UTC |
| Report deadline | 29 Mar 2026, 11:07:20 UTC |
| Received | 24 Mar 2026, 11:12:19 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629435 |
| Run time | 2 min 16 sec |
| CPU time | 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,880.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 602.64 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 2.78 GB |
Stderr output
<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:09:39 (9856): wrapper (7.9.26016): starting
20:09:39 (9856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
20:09:41 (9856): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:41 (9856): 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 'H:\ProgramData\BOINC\slots\8\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 'H:\ProgramData\BOINC\slots\8\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 "H:\ProgramData\BOINC\slots\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "H:\ProgramData\BOINC\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "H:\ProgramData\BOINC\slots\8\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
20:10:24 (9856): C:/Windows/system32/cmd.exe exited; CPU time 29.140625
20:10:24 (9856): app exit status: 0x16
20:10:24 (9856): 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: 790437 bytes.
Dumping objects ->
{3835385} normal block at 0x000001FECA5A0DF0, 48 bytes long.
Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44
{3835374} normal block at 0x000001FECA5A1250, 48 bytes long.
Data: <HOME=H:\ProgramD> 48 4F 4D 45 3D 48 3A 5C 50 72 6F 67 72 61 6D 44
{3835363} normal block at 0x000001FECA5A12C0, 48 bytes long.
Data: <TMP=H:\ProgramDa> 54 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835352} normal block at 0x000001FECA5A0D10, 48 bytes long.
Data: <TEMP=H:\ProgramD> 54 45 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44
{3835341} normal block at 0x000001FECA5A1410, 48 bytes long.
Data: <TMPDIR=H:\Progra> 54 4D 50 44 49 52 3D 48 3A 5C 50 72 6F 67 72 61
{3835310} normal block at 0x000001FECAA6D5E0, 64 bytes long.
Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835297} normal block at 0x000001FEC894ECD0, 8 bytes long.
Data: < È > 00 00 E7 C8 FE 01 00 00
{3834077} normal block at 0x000001FEC894E0A0, 8 bytes long.
Data: <0x¬Ê > 30 78 AC CA FE 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001FEC8946770, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001FEC8944E10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001FEC895A880, 16 bytes long.
Data: < ­ È > F8 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001FEC8959CF0, 16 bytes long.
Data: <Э È > D0 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001FEC8953CC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001FEC895A470, 16 bytes long.
Data: <¨­ È > A8 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FEC8959ED0, 16 bytes long.
Data: < ­ È > 80 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FEC895A380, 16 bytes long.
Data: <X­ È > 58 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FEC895A790, 16 bytes long.
Data: <0­ È > 30 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FEC8956710, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001FEC8959E80, 16 bytes long.
Data: <È È > C8 1B 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FEC89545C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001FEC895A330, 16 bytes long.
Data: < È > A0 1B 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FEC895A290, 16 bytes long.
Data: <x È > 78 1B 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FEC895A1F0, 16 bytes long.
Data: <P È > 50 1B 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FEC895A2E0, 16 bytes long.
Data: <( È > 28 1B 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FEC895A240, 16 bytes long.
Data: < È > 00 1B 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEC8959BB0, 16 bytes long.
Data: <Ø È > D8 1A 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FEC8954260, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001FEC895A7E0, 16 bytes long.
Data: <° È > B0 1A 94 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEC8941AB0, 320 bytes long.
Data: < § È `B È > E0 A7 95 C8 FE 01 00 00 60 42 95 C8 FE 01 00 00
{281} normal block at 0x000001FEC8959C50, 16 bytes long.
Data: < ­ È > 10 AD 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEC895A6F0, 16 bytes long.
Data: < ¬ È > E8 AC 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FEC89540E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001FEC895A600, 16 bytes long.
Data: <À¬ È > C0 AC 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FEC8953EA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001FEC895A1A0, 16 bytes long.
Data: < ¬ È > 08 AC 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FEC895A970, 16 bytes long.
Data: < « È > E0 AB 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FEC8959E30, 16 bytes long.
Data: <¸« È > B8 AB 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEC895A3D0, 16 bytes long.
Data: < « È > 90 AB 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FEC8959F70, 16 bytes long.
Data: <h« È > 68 AB 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FEC895A5B0, 16 bytes long.
Data: <@« È > 40 AB 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FEC895A920, 16 bytes long.
Data: < d È > 00 64 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FEC8956400, 40 bytes long.
Data: < © È Õ¦Ê > 20 A9 95 C8 FE 01 00 00 E0 D5 A6 CA FE 01 00 00
{267} normal block at 0x000001FEC895A010, 16 bytes long.
Data: < « È > 20 AB 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FEC895A0B0, 16 bytes long.
Data: < ª È > F8 AA 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FEC8954200, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001FEC8959FC0, 16 bytes long.
Data: <Ъ È > D0 AA 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FEC895AAD0, 992 bytes long.
Data: <À È B È > C0 9F 95 C8 FE 01 00 00 00 42 95 C8 FE 01 00 00
{99} normal block at 0x000001FEC89539C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001FEC894ED20, 16 bytes long.
Data: < ` È > 80 60 95 C8 FE 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001FEC8956080, 40 bytes long.
Data: < È À9 È > 20 ED 94 C8 FE 01 00 00 C0 39 95 C8 FE 01 00 00
{74} normal block at 0x000001FEC894EF50, 16 bytes long.
Data: < Õ > 80 EA FC D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001FEC894EF00, 16 bytes long.
Data: <@ Õ > 40 E9 FC D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FEC894E7D0, 16 bytes long.
Data: < W Õ > F8 57 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FEC894E960, 16 bytes long.
Data: <ØW Õ > D8 57 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FEC894EEB0, 16 bytes long.
Data: <P Õ > 50 04 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FEC894EFA0, 16 bytes long.
Data: <0 Õ > 30 04 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEC894EBE0, 16 bytes long.
Data: < Õ > E0 02 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FEC894E190, 16 bytes long.
Data: < Õ > 10 04 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FEC894E460, 16 bytes long.
Data: <p Õ > 70 04 F9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FEC894E910, 16 bytes long.
Data: < À Õ > 18 C0 F7 D5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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