Task 38596080
| Name | TYK2_A09_A05_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6331_0 |
| Workunit | 31552174 |
| Created | 24 Mar 2026, 11:01:57 UTC |
| Sent | 24 Mar 2026, 11:02:04 UTC |
| Report deadline | 29 Mar 2026, 11:02:04 UTC |
| Received | 24 Mar 2026, 11:10:55 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 332854 |
| Run time | 1 min 40 sec |
| CPU time | 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 17,077.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 572.61 MB |
| Peak swap size | 2.11 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:08:07 (23728): wrapper (7.9.26016): starting
08:08:07 (23728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
08:08:09 (23728): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:08:09 (23728): 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 'C:\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 'C:\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
08:09:26 (23728): C:/Windows/system32/cmd.exe exited; CPU time 34.125000
08:09:26 (23728): app exit status: 0x16
08:09:26 (23728): 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: 1480111 bytes.
Dumping objects ->
{3835203} normal block at 0x000001B01C880ED0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001B01C880CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001B01C8814F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x000001B01C881170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001B01C880E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x000001B01CA05FB0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835115} normal block at 0x000001B01AE3CA60, 8 bytes long.
Data: < ß ° > 00 00 DF 1A B0 01 00 00
{3833949} normal block at 0x000001B01AE3C6F0, 8 bytes long.
Data: < ïâ ° > 00 EF E2 1A B0 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B01AE42160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B01AE30BB0, 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 0x000001B01AE475B0, 16 bytes long.
Data: <¸ ä ° > B8 81 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B01AE47790, 16 bytes long.
Data: < ä ° > 90 81 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B01AE43A30, 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 0x000001B01AE474C0, 16 bytes long.
Data: <h ä ° > 68 81 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B01AE476A0, 16 bytes long.
Data: <@ ä ° > 40 81 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B01AE47470, 16 bytes long.
Data: < ä ° > 18 81 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B01AE47C40, 16 bytes long.
Data: <ð ä ° > F0 80 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B01AE428D0, 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 0x000001B01AE47420, 16 bytes long.
Data: <(ìâ ° > 28 EC E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B01AE43070, 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 0x000001B01AE47D80, 16 bytes long.
Data: < ìâ ° > 00 EC E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B01AE473D0, 16 bytes long.
Data: <Øëâ ° > D8 EB E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B01AE47060, 16 bytes long.
Data: <°ëâ ° > B0 EB E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B01AE47010, 16 bytes long.
Data: < ëâ ° > 88 EB E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B01AE47970, 16 bytes long.
Data: <`ëâ ° > 60 EB E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B01AE47650, 16 bytes long.
Data: <8ëâ ° > 38 EB E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B01AE43790, 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 0x000001B01AE47C90, 16 bytes long.
Data: < ëâ ° > 10 EB E2 1A B0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B01AE2EB10, 320 bytes long.
Data: < |ä ° 7ä ° > 90 7C E4 1A B0 01 00 00 90 37 E4 1A B0 01 00 00
{270} normal block at 0x000001B01AE472E0, 16 bytes long.
Data: <Ð ä ° > D0 80 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B01AE47920, 16 bytes long.
Data: <¨ ä ° > A8 80 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B01AE436D0, 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 0x000001B01AE47150, 16 bytes long.
Data: < ä ° > 80 80 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B01AE43010, 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 0x000001B01AE47BF0, 16 bytes long.
Data: <È ä ° > C8 7F E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B01AE47600, 16 bytes long.
Data: <  ä ° > A0 7F E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B01AE478D0, 16 bytes long.
Data: <x ä ° > 78 7F E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B01AE47B50, 16 bytes long.
Data: <P ä ° > 50 7F E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B01AE46F70, 16 bytes long.
Data: <( ä ° > 28 7F E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B01AE470B0, 16 bytes long.
Data: < ä ° > 00 7F E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B01AE47510, 16 bytes long.
Data: <`(ä ° > 60 28 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B01AE42860, 40 bytes long.
Data: < uä ° °_  ° > 10 75 E4 1A B0 01 00 00 B0 5F A0 1C B0 01 00 00
{256} normal block at 0x000001B01AE47290, 16 bytes long.
Data: <à~ä ° > E0 7E E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B01AE47380, 16 bytes long.
Data: <¸~ä ° > B8 7E E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B01AE43490, 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 0x000001B01AE471A0, 16 bytes long.
Data: < ~ä ° > 90 7E E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001B01AE47E90, 992 bytes long.
Data: < qä ° 4ä ° > A0 71 E4 1A B0 01 00 00 90 34 E4 1A B0 01 00 00
{88} normal block at 0x000001B01AE43190, 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 0x000001B01AE3D190, 16 bytes long.
Data: < 'ä ° > 80 27 E4 1A B0 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001B01AE42780, 40 bytes long.
Data: < Ñã ° 1ä ° > 90 D1 E3 1A B0 01 00 00 90 31 E4 1A B0 01 00 00
{65} normal block at 0x000001B01AE3CEC0, 16 bytes long.
Data: < ê¬O÷ > 80 EA AC 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B01AE3CA10, 16 bytes long.
Data: <@é¬O÷ > 40 E9 AC 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B01AE3CD80, 16 bytes long.
Data: <øW©O÷ > F8 57 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B01AE3CE20, 16 bytes long.
Data: <ØW©O÷ > D8 57 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B01AE3C650, 16 bytes long.
Data: <P ©O÷ > 50 04 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B01AE3C6A0, 16 bytes long.
Data: <0 ©O÷ > 30 04 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B01AE3C600, 16 bytes long.
Data: <à ©O÷ > E0 02 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B01AE3C2E0, 16 bytes long.
Data: < ©O÷ > 10 04 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B01AE3C9C0, 16 bytes long.
Data: <p ©O÷ > 70 04 A9 4F F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B01AE3CF60, 16 bytes long.
Data: < À§O÷ > 18 C0 A7 4F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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