Task 38596082
| Name | TYK2_A06_A07_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND4161_1 |
| Workunit | 31552143 |
| Created | 24 Mar 2026, 11:02:02 UTC |
| Sent | 24 Mar 2026, 11:02:10 UTC |
| Report deadline | 29 Mar 2026, 11:02:10 UTC |
| Received | 24 Mar 2026, 11:20:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 585486 |
| Run time | 4 min 2 sec |
| CPU time | 34 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 | 532.90 MB |
| Peak swap size | 6.56 GB |
| Peak disk usage | 4.02 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>
06:16:49 (45996): wrapper (7.9.26016): starting
06:16:49 (45996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
06:16:52 (45996): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:16:52 (45996): 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
06:17:56 (45996): C:/Windows/system32/cmd.exe exited; CPU time 34.453125
06:17:56 (45996): app exit status: 0x16
06:17:56 (45996): 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: 1293111 bytes.
Dumping objects ->
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{3835251} normal block at 0x000002137F925640, 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 0x000002137F9255D0, 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 0x000002137F925560, 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 0x000002137F925410, 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 0x00000213014F9B70, 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 0x000002137F91E260, 8 bytes long.
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Data: <PÚ > 50 DA 90 7F 13 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002137F910BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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Data: <`o’ > 60 6F 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002137F91FE40, 32 bytes long.
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{289} normal block at 0x000002137F925170, 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 0x000002137F9262E0, 16 bytes long.
Data: <¨õ > A8 F5 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002137F91FD80, 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 0x000002137F926420, 16 bytes long.
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{284} normal block at 0x000002137F9266F0, 16 bytes long.
Data: <Xõ > 58 F5 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002137F9260B0, 16 bytes long.
Data: <0õ > 30 F5 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002137F926060, 16 bytes long.
Data: < õ > 08 F5 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002137F925F70, 16 bytes long.
Data: <àô > E0 F4 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002137F925CF0, 16 bytes long.
Data: <¸ô > B8 F4 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002137F9201A0, 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 0x000002137F925E80, 16 bytes long.
Data: < ô > 90 F4 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002137F90F490, 320 bytes long.
Data: < ^’   ’ > 80 5E 92 7F 13 02 00 00 A0 01 92 7F 13 02 00 00
{276} normal block at 0x000002137F926560, 16 bytes long.
Data: < n’ > A0 6E 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002137F925F20, 16 bytes long.
Data: <Pn’ > 50 6E 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002137F91FC00, 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 0x000002137F925CA0, 16 bytes long.
Data: < m’ > 98 6D 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002137F926880, 16 bytes long.
Data: <pm’ > 70 6D 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
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Data: <Hm’ > 48 6D 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002137F926BA0, 16 bytes long.
Data: < m’ > 20 6D 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002137F926380, 16 bytes long.
Data: <øl’ > F8 6C 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002137F9267E0, 16 bytes long.
Data: <Ðl’ > D0 6C 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002137F926010, 16 bytes long.
Data: < P’ > 90 50 92 7F 13 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002137F925090, 40 bytes long.
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{262} normal block at 0x000002137F926790, 16 bytes long.
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{261} normal block at 0x000002137F925DE0, 16 bytes long.
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{260} normal block at 0x000002137F91FBA0, 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 0x000002137F926600, 16 bytes long.
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{258} normal block at 0x000002137F926C60, 992 bytes long.
Data: < f’  û‘ > 00 66 92 7F 13 02 00 00 A0 FB 91 7F 13 02 00 00
{94} normal block at 0x000002137F9200E0, 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 0x000002137F91D590, 16 bytes long.
Data: <pæ > 70 E6 90 7F 13 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002137F90E670, 40 bytes long.
Data: < Õ‘ à ’ > 90 D5 91 7F 13 02 00 00 E0 00 92 7F 13 02 00 00
{71} normal block at 0x000002137F91E440, 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 0x000002137F91DBD0, 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 0x000002137F91D540, 16 bytes long.
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{68} normal block at 0x000002137F91DD10, 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 0x000002137F91E030, 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 0x000002137F91D770, 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 0x000002137F91D6D0, 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 0x000002137F91E3F0, 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 0x000002137F91DEA0, 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 0x000002137F91D810, 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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