Task 38596192
| Name | TYK2_A08_A14_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9364_2 |
| Workunit | 31552167 |
| Created | 24 Mar 2026, 11:11:43 UTC |
| Sent | 24 Mar 2026, 11:11:48 UTC |
| Report deadline | 29 Mar 2026, 11:11:48 UTC |
| Received | 24 Mar 2026, 11:15:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 598559 |
| Run time | 3 min 46 sec |
| CPU time | 45 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,496.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 559.26 MB |
| Peak swap size | 5.23 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>
07:12:50 (39532): wrapper (7.9.26016): starting
07:12:50 (39532): 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
07:12:52 (39532): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:12:52 (39532): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
07:13:38 (39532): C:/Windows/system32/cmd.exe exited; CPU time 5920.359375
07:13:38 (39532): app exit status: 0x16
07:13:38 (39532): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1099365 bytes.
Dumping objects ->
{3835296} normal block at 0x0000018707489CE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x0000018707465180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x0000018707465110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835263} normal block at 0x00000187074650A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835252} normal block at 0x0000018707464FC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835221} normal block at 0x000001870913AB10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x00000187074CAAE0, 140 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) : {3835207} normal block at 0x000001870745D520, 8 bytes long.
Data: < † ‡ > 00 00 86 07 87 01 00 00
{3834576} normal block at 0x00000187074CA940, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001870745E010, 8 bytes long.
Data: < ÚD ‡ > 80 DA 44 07 87 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000187074509C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000187074519E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000018707465E10, 16 bytes long.
Data: <¨kF ‡ > A8 6B 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018707465D70, 16 bytes long.
Data: < kF ‡ > 80 6B 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001870745FCA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000018707465DC0, 16 bytes long.
Data: <XkF ‡ > 58 6B 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018707466310, 16 bytes long.
Data: <0kF ‡ > 30 6B 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000187074663B0, 16 bytes long.
Data: < kF ‡ > 08 6B 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018707466360, 16 bytes long.
Data: <àjF ‡ > E0 6A 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018707464A80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000018707465960, 16 bytes long.
Data: < ýD ‡ > 08 FD 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000187074601E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000187074658C0, 16 bytes long.
Data: <àüD ‡ > E0 FC 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018707466180, 16 bytes long.
Data: <¸üD ‡ > B8 FC 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018707466270, 16 bytes long.
Data: < üD ‡ > 90 FC 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018707466220, 16 bytes long.
Data: <hüD ‡ > 68 FC 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018707465D20, 16 bytes long.
Data: <@üD ‡ > 40 FC 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018707465FF0, 16 bytes long.
Data: < üD ‡ > 18 FC 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018707460240, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000018707466810, 16 bytes long.
Data: <ðûD ‡ > F0 FB 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001870744FBF0, 320 bytes long.
Data: < hF ‡ @ F ‡ > 10 68 46 07 87 01 00 00 40 02 46 07 87 01 00 00
{276} normal block at 0x0000018707465CD0, 16 bytes long.
Data: <ÀjF ‡ > C0 6A 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018707465E60, 16 bytes long.
Data: < jF ‡ > 98 6A 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001870745F820, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000018707465B90, 16 bytes long.
Data: <pjF ‡ > 70 6A 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001870745F9A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000187074664A0, 16 bytes long.
Data: <¸iF ‡ > B8 69 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018707466450, 16 bytes long.
Data: < iF ‡ > 90 69 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018707466590, 16 bytes long.
Data: <hiF ‡ > 68 69 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000187074667C0, 16 bytes long.
Data: <@iF ‡ > 40 69 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018707466130, 16 bytes long.
Data: < iF ‡ > 18 69 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018707466770, 16 bytes long.
Data: <ðhF ‡ > F0 68 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018707466540, 16 bytes long.
Data: <0PF ‡ > 30 50 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018707465030, 40 bytes long.
Data: <@eF ‡ « ‡ > 40 65 46 07 87 01 00 00 10 AB 13 09 87 01 00 00
{262} normal block at 0x0000018707466720, 16 bytes long.
Data: <ÐhF ‡ > D0 68 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000187074659B0, 16 bytes long.
Data: <¨hF ‡ > A8 68 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001870745F940, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000018707465910, 16 bytes long.
Data: < hF ‡ > 80 68 46 07 87 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018707466880, 992 bytes long.
Data: < YF ‡ @ùE ‡ > 10 59 46 07 87 01 00 00 40 F9 45 07 87 01 00 00
{94} normal block at 0x000001870745FC40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001870745D480, 16 bytes long.
Data: <àÕD ‡ > E0 D5 44 07 87 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001870744D5E0, 40 bytes long.
Data: < ÔE ‡ @üE ‡ > 80 D4 45 07 87 01 00 00 40 FC 45 07 87 01 00 00
{71} normal block at 0x000001870745D430, 16 bytes long.
Data: < êú;ö > 80 EA FA 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001870745E060, 16 bytes long.
Data: <@éú;ö > 40 E9 FA 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001870745DCF0, 16 bytes long.
Data: <øW÷;ö > F8 57 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001870745E0B0, 16 bytes long.
Data: <ØW÷;ö > D8 57 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001870745D390, 16 bytes long.
Data: <P ÷;ö > 50 04 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001870745D340, 16 bytes long.
Data: <0 ÷;ö > 30 04 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001870745D6B0, 16 bytes long.
Data: <à ÷;ö > E0 02 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001870745DF70, 16 bytes long.
Data: < ÷;ö > 10 04 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001870745D930, 16 bytes long.
Data: <p ÷;ö > 70 04 F7 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001870745D7F0, 16 bytes long.
Data: < Àõ;ö > 18 C0 F5 3B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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