Task 38596129
| Name | TYK2_A08_A13_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6137_1 |
| Workunit | 31552163 |
| Created | 24 Mar 2026, 11:04:38 UTC |
| Sent | 24 Mar 2026, 11:04:43 UTC |
| Report deadline | 29 Mar 2026, 11:04:43 UTC |
| Received | 24 Mar 2026, 11:24:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648252 |
| Run time | 1 min 16 sec |
| CPU time | 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,458.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 597.93 MB |
| Peak swap size | 3.70 GB |
| Peak disk usage | 1.52 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>
07:21:21 (29864): wrapper (7.9.26016): starting
07:21:21 (29864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
07:21:22 (29864): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:21:22 (29864): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
07:22:24 (29864): C:/Windows/system32/cmd.exe exited; CPU time 28.750000
07:22:24 (29864): app exit status: 0x16
07:22:24 (29864): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 1307632 bytes.
Dumping objects ->
{3835293} normal block at 0x000001B1CB0E7F90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x000001B1CB0E8B60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835271} normal block at 0x000001B1CB0E82A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835260} normal block at 0x000001B1CB0E8230, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835249} normal block at 0x000001B1C9335D70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835218} normal block at 0x000001B1CB05FBA0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835207} normal block at 0x000001B1CB0723E0, 85 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) : {3835204} normal block at 0x000001B1C932EFF0, 8 bytes long.
Data: < ɱ > 00 00 80 C9 B1 01 00 00
{3834573} normal block at 0x000001B1CB071DA0, 85 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 0x000001B1C932EB90, 8 bytes long.
Data: <ðò1ɱ > F0 F2 31 C9 B1 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B1C9326D50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B1C9325860, 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 0x000001B1C9339E40, 16 bytes long.
Data: <H¯3ɱ > 48 AF 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B1C933A390, 16 bytes long.
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{295} normal block at 0x000001B1C93345A0, 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 0x000001B1C933A480, 16 bytes long.
Data: <ø®3ɱ > F8 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B1C933A570, 16 bytes long.
Data: <Ю3ɱ > D0 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B1C933A0C0, 16 bytes long.
Data: <¨®3ɱ > A8 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B1C9339DF0, 16 bytes long.
Data: < ®3ɱ > 80 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B1C9335830, 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 0x000001B1C933A6B0, 16 bytes long.
Data: <È 2ɱ > C8 1B 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B1C9333760, 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 0x000001B1C933A610, 16 bytes long.
Data: <  2ɱ > A0 1B 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B1C9339F80, 16 bytes long.
Data: <x 2ɱ > 78 1B 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B1C933AB60, 16 bytes long.
Data: <P 2ɱ > 50 1B 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B1C933A9D0, 16 bytes long.
Data: <( 2ɱ > 28 1B 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B1C933A340, 16 bytes long.
Data: < 2ɱ > 00 1B 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B1C933A1B0, 16 bytes long.
Data: <Ø 2ɱ > D8 1A 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B1C9333820, 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 0x000001B1C933A930, 16 bytes long.
Data: <° 2ɱ > B0 1A 32 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B1C9321AB0, 320 bytes long.
Data: <0©3ɱ 83ɱ > 30 A9 33 C9 B1 01 00 00 20 38 33 C9 B1 01 00 00
{277} normal block at 0x000001B1C933A020, 16 bytes long.
Data: <`®3ɱ > 60 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B1C933AB10, 16 bytes long.
Data: <8®3ɱ > 38 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B1C9334540, 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 0x000001B1C9339D50, 16 bytes long.
Data: < ®3ɱ > 10 AE 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B1C9333D60, 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 0x000001B1C933A250, 16 bytes long.
Data: <X­3ɱ > 58 AD 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B1C9339DA0, 16 bytes long.
Data: <0­3ɱ > 30 AD 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B1C933A110, 16 bytes long.
Data: < ­3ɱ > 08 AD 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B1C9339FD0, 16 bytes long.
Data: <à¬3ɱ > E0 AC 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B1C933ABB0, 16 bytes long.
Data: <¸¬3ɱ > B8 AC 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B1C933A8E0, 16 bytes long.
Data: < ¬3ɱ > 90 AC 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B1C933A5C0, 16 bytes long.
Data: <ÀW3ɱ > C0 57 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B1C93357C0, 40 bytes long.
Data: <À¥3ɱ  û ˱ > C0 A5 33 C9 B1 01 00 00 A0 FB 05 CB B1 01 00 00
{263} normal block at 0x000001B1C933A200, 16 bytes long.
Data: <p¬3ɱ > 70 AC 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B1C9339D00, 16 bytes long.
Data: <H¬3ɱ > 48 AC 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B1C93344E0, 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 0x000001B1C933A430, 16 bytes long.
Data: < ¬3ɱ > 20 AC 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B1C933AC20, 992 bytes long.
Data: <0¤3ɱ àD3ɱ > 30 A4 33 C9 B1 01 00 00 E0 44 33 C9 B1 01 00 00
{95} normal block at 0x000001B1C9334360, 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 0x000001B1C932F4F0, 16 bytes long.
Data: <PW3ɱ > 50 57 33 C9 B1 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001B1C9335750, 40 bytes long.
Data: <ðô2ɱ `C3ɱ > F0 F4 32 C9 B1 01 00 00 60 43 33 C9 B1 01 00 00
{72} normal block at 0x000001B1C932F590, 16 bytes long.
Data: < ê †÷ > 80 EA 1C 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B1C932EB40, 16 bytes long.
Data: <@é †÷ > 40 E9 1C 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B1C932F630, 16 bytes long.
Data: <øW †÷ > F8 57 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B1C932EAF0, 16 bytes long.
Data: <ØW †÷ > D8 57 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B1C932F220, 16 bytes long.
Data: <P †÷ > 50 04 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B1C932EA00, 16 bytes long.
Data: <0 †÷ > 30 04 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B1C932EAA0, 16 bytes long.
Data: <à †÷ > E0 02 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B1C932E9B0, 16 bytes long.
Data: < †÷ > 10 04 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B1C932E870, 16 bytes long.
Data: <p †÷ > 70 04 19 86 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B1C932E960, 16 bytes long.
Data: < À †÷ > 18 C0 17 86 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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