Task 38596140
| Name | TYK2_A08_A14_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9364_1 |
| Workunit | 31552167 |
| Created | 24 Mar 2026, 11:06:28 UTC |
| Sent | 24 Mar 2026, 11:06:34 UTC |
| Report deadline | 29 Mar 2026, 11:06:34 UTC |
| Received | 24 Mar 2026, 11:11:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630739 |
| Run time | 3 min 34 sec |
| CPU time | 53 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,304.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 622.30 MB |
| Peak swap size | 11.24 GB |
| Peak disk usage | 2.78 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>
07:08:50 (43096): wrapper (7.9.26016): starting
07:08:50 (43096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
07:08:53 (43096): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:08:53 (43096): 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\28\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\28\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\28\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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\28\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\28\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
07:10:26 (43096): C:/Windows/system32/cmd.exe exited; CPU time 52.984375
07:10:26 (43096): app exit status: 0x16
07:10:26 (43096): 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: 2410527 bytes.
Dumping objects ->
{3835272} normal block at 0x000001D9D6F2D910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x000001D9D6F2CE90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835250} normal block at 0x000001D9D6F2D4B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835239} normal block at 0x000001D9D6F2D590, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001D9D6F02DE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835197} normal block at 0x000001D9D8BBEC90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835186} normal block at 0x000001D9D8BD26F0, 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) : {3835183} normal block at 0x000001D9D6EFE9F0, 8 bytes long.
Data: < ëÖÙ > 00 00 EB D6 D9 01 00 00
{3834565} normal block at 0x000001D9D8BD2640, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001D9D6EFE950, 8 bytes long.
Data: < 9ïÖÙ > 90 39 EF D6 D9 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D9D6EF4AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001D9D6EF6260, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001D9D6F09C70, 16 bytes long.
Data: <H¡ðÖÙ > 48 A1 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D9D6F09680, 16 bytes long.
Data: < ¡ðÖÙ > 20 A1 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D9D6F04CE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001D9D6F092C0, 16 bytes long.
Data: <ø ðÖÙ > F8 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D9D6F09220, 16 bytes long.
Data: <РðÖÙ > D0 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D9D6F09180, 16 bytes long.
Data: <¨ ðÖÙ > A8 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D9D6F08F50, 16 bytes long.
Data: <  ðÖÙ > 80 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D9D6F03240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001D9D6F09C20, 16 bytes long.
Data: <ø4ïÖÙ > F8 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D9D6F050A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001D9D6F09B30, 16 bytes long.
Data: <Ð4ïÖÙ > D0 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D9D6F090E0, 16 bytes long.
Data: <¨4ïÖÙ > A8 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D9D6F09AE0, 16 bytes long.
Data: < 4ïÖÙ > 80 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D9D6F09630, 16 bytes long.
Data: <X4ïÖÙ > 58 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D9D6F09A40, 16 bytes long.
Data: <04ïÖÙ > 30 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D9D6F09BD0, 16 bytes long.
Data: < 4ïÖÙ > 08 34 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D9D6F046E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001D9D6F08E60, 16 bytes long.
Data: <à3ïÖÙ > E0 33 EF D6 D9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D9D6EF33E0, 320 bytes long.
Data: <`ŽðÖÙ àFðÖÙ > 60 8E F0 D6 D9 01 00 00 E0 46 F0 D6 D9 01 00 00
{277} normal block at 0x000001D9D6F09770, 16 bytes long.
Data: <` ðÖÙ > 60 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D9D6F09D60, 16 bytes long.
Data: <8 ðÖÙ > 38 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D9D6F04680, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001D9D6F099A0, 16 bytes long.
Data: <  ðÖÙ > 10 A0 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D9D6F04620, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001D9D6F099F0, 16 bytes long.
Data: <XŸðÖÙ > 58 9F F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D9D6F09950, 16 bytes long.
Data: <0ŸðÖÙ > 30 9F F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D9D6F09CC0, 16 bytes long.
Data: < ŸðÖÙ > 08 9F F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D9D6F09A90, 16 bytes long.
Data: <àžðÖÙ > E0 9E F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D9D6F095E0, 16 bytes long.
Data: <¸žðÖÙ > B8 9E F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D9D6F09270, 16 bytes long.
Data: < žðÖÙ > 90 9E F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D9D6F091D0, 16 bytes long.
Data: <0/ðÖÙ > 30 2F F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D9D6F02F30, 40 bytes long.
Data: <БðÖÙ ì»ØÙ > D0 91 F0 D6 D9 01 00 00 90 EC BB D8 D9 01 00 00
{263} normal block at 0x000001D9D6F09090, 16 bytes long.
Data: <pžðÖÙ > 70 9E F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D9D6F094A0, 16 bytes long.
Data: <HžðÖÙ > 48 9E F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D9D6F04920, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001D9D6F09860, 16 bytes long.
Data: < žðÖÙ > 20 9E F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D9D6F09E20, 992 bytes long.
Data: <` ðÖÙ IðÖÙ > 60 98 F0 D6 D9 01 00 00 20 49 F0 D6 D9 01 00 00
{95} normal block at 0x000001D9D6F048C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001D9D6EFE040, 16 bytes long.
Data: <`1ðÖÙ > 60 31 F0 D6 D9 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001D9D6F03160, 40 bytes long.
Data: <@àïÖÙ ÀHðÖÙ > 40 E0 EF D6 D9 01 00 00 C0 48 F0 D6 D9 01 00 00
{72} normal block at 0x000001D9D6EFE220, 16 bytes long.
Data: < êR{÷ > 80 EA 52 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D9D6EFE680, 16 bytes long.
Data: <@éR{÷ > 40 E9 52 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D9D6EFDCD0, 16 bytes long.
Data: <øWO{÷ > F8 57 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D9D6EFE4A0, 16 bytes long.
Data: <ØWO{÷ > D8 57 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D9D6EFE400, 16 bytes long.
Data: <P O{÷ > 50 04 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D9D6EFE4F0, 16 bytes long.
Data: <0 O{÷ > 30 04 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D9D6EFDFA0, 16 bytes long.
Data: <à O{÷ > E0 02 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D9D6EFEA40, 16 bytes long.
Data: < O{÷ > 10 04 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D9D6EFE5E0, 16 bytes long.
Data: <p O{÷ > 70 04 4F 7B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D9D6EFE450, 16 bytes long.
Data: < ÀM{÷ > 18 C0 4D 7B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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