Task 38596073
| Name | TYK2_A08_A14_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9364_0 |
| Workunit | 31552167 |
| Created | 24 Mar 2026, 11:01:32 UTC |
| Sent | 24 Mar 2026, 11:01:51 UTC |
| Report deadline | 29 Mar 2026, 11:01:51 UTC |
| Received | 24 Mar 2026, 11:06:23 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 585486 |
| Run time | 2 min 51 sec |
| CPU time | 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,380.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 534.40 MB |
| Peak swap size | 6.59 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>
06:03:36 (28684): wrapper (7.9.26016): starting
06:03:36 (28684): 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
06:03:38 (28684): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:03:38 (28684): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
06:04:49 (28684): C:/Windows/system32/cmd.exe exited; CPU time 28.140625
06:04:49 (28684): app exit status: 0x16
06:04:49 (28684): 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: 1291667 bytes.
Dumping objects ->
{3835262} normal block at 0x000002182D9A12B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835251} normal block at 0x000002182D9A1160, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000002182D9A0DE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835229} normal block at 0x000002182D9A1240, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000002182BDB5100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835187} normal block at 0x000002182D9E90D0, 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) : {3835174} normal block at 0x000002182BDAE1F0, 8 bytes long.
Data: < Š- > 00 00 8A 2D 18 02 00 00
{3833961} normal block at 0x000002182BDAE290, 8 bytes long.
Data: < ãÙ+ > A0 E3 D9 2B 18 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002182BDA6120, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002182BDA5850, 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 0x000002182BDB9E70, 16 bytes long.
Data: < ©Û+ > 88 A9 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002182BDB9B00, 16 bytes long.
Data: <`©Û+ > 60 A9 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002182BDB4230, 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 0x000002182BDB9A10, 16 bytes long.
Data: <8©Û+ > 38 A9 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002182BDBA1E0, 16 bytes long.
Data: < ©Û+ > 10 A9 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002182BDBA230, 16 bytes long.
Data: <è¨Û+ > E8 A8 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002182BDB9920, 16 bytes long.
Data: <À¨Û+ > C0 A8 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002182BDB5480, 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 0x000002182BDBA190, 16 bytes long.
Data: <x6Ú+ > 78 36 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002182BDB3450, 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 0x000002182BDB98D0, 16 bytes long.
Data: <P6Ú+ > 50 36 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002182BDBA140, 16 bytes long.
Data: <(6Ú+ > 28 36 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002182BDBA280, 16 bytes long.
Data: < 6Ú+ > 00 36 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002182BDBA0A0, 16 bytes long.
Data: <Ø5Ú+ > D8 35 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002182BDB96A0, 16 bytes long.
Data: <°5Ú+ > B0 35 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002182BDBA370, 16 bytes long.
Data: < 5Ú+ > 88 35 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002182BDB3B10, 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 0x000002182BDB9BF0, 16 bytes long.
Data: <`5Ú+ > 60 35 DA 2B 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002182BDA3560, 320 bytes long.
Data: <ð›Û+ ;Û+ > F0 9B DB 2B 18 02 00 00 10 3B DB 2B 18 02 00 00
{276} normal block at 0x000002182BDB9FB0, 16 bytes long.
Data: < ¨Û+ > A0 A8 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002182BDB97E0, 16 bytes long.
Data: <x¨Û+ > 78 A8 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002182BDB3990, 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 0x000002182BDBA5F0, 16 bytes long.
Data: <P¨Û+ > 50 A8 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002182BDB3CF0, 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 0x000002182BDB9970, 16 bytes long.
Data: < §Û+ > 98 A7 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002182BDBA5A0, 16 bytes long.
Data: <p§Û+ > 70 A7 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002182BDBA050, 16 bytes long.
Data: <H§Û+ > 48 A7 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002182BDBA550, 16 bytes long.
Data: < §Û+ > 20 A7 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002182BDB9A60, 16 bytes long.
Data: <ø¦Û+ > F8 A6 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002182BDB9CE0, 16 bytes long.
Data: <ЦÛ+ > D0 A6 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002182BDB9C40, 16 bytes long.
Data: <ÐNÛ+ > D0 4E DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002182BDB4ED0, 40 bytes long.
Data: <@œÛ+ Ð ž- > 40 9C DB 2B 18 02 00 00 D0 90 9E 2D 18 02 00 00
{262} normal block at 0x000002182BDBA500, 16 bytes long.
Data: <°¦Û+ > B0 A6 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002182BDB9880, 16 bytes long.
Data: < ¦Û+ > 88 A6 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002182BDB40B0, 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 0x000002182BDBA0F0, 16 bytes long.
Data: <`¦Û+ > 60 A6 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002182BDBA660, 992 bytes long.
Data: <ð Û+ °@Û+ > F0 A0 DB 2B 18 02 00 00 B0 40 DB 2B 18 02 00 00
{94} normal block at 0x000002182BDB3510, 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 0x000002182BDAE7E0, 16 bytes long.
Data: <pQÛ+ > 70 51 DB 2B 18 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002182BDB5170, 40 bytes long.
Data: <àçÚ+ 5Û+ > E0 E7 DA 2B 18 02 00 00 10 35 DB 2B 18 02 00 00
{71} normal block at 0x000002182BDAEB50, 16 bytes long.
Data: < êW+ö > 80 EA 57 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002182BDAEBF0, 16 bytes long.
Data: <@éW+ö > 40 E9 57 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002182BDAEE70, 16 bytes long.
Data: <øWT+ö > F8 57 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002182BDAEA10, 16 bytes long.
Data: <ØWT+ö > D8 57 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002182BDAE8D0, 16 bytes long.
Data: <P T+ö > 50 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002182BDAE9C0, 16 bytes long.
Data: <0 T+ö > 30 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002182BDAE4C0, 16 bytes long.
Data: <à T+ö > E0 02 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002182BDADFC0, 16 bytes long.
Data: < T+ö > 10 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002182BDAE740, 16 bytes long.
Data: <p T+ö > 70 04 54 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002182BDAE1A0, 16 bytes long.
Data: < ÀR+ö > 18 C0 52 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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