Task 38610452
| Name | MCL1_A19_A25_r0_1-QUICO_ATM_OpenFF_MCL1-2-6-RND5507_0 |
| Workunit | 31563352 |
| Created | 15 Apr 2026, 10:01:38 UTC |
| Sent | 15 Apr 2026, 10:01:46 UTC |
| Report deadline | 20 Apr 2026, 10:01:46 UTC |
| Received | 15 Apr 2026, 10:17:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648995 |
| Run time | 11 min 38 sec |
| CPU time | 11 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,744.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 455.93 MB |
| Peak swap size | 9.63 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:03:28 (138676): wrapper (7.9.26016): starting
06:03:28 (138676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
06:03:29 (138676): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:03:29 (138676): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\15\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
06:16:07 (138676): C:/Windows/system32/cmd.exe exited; CPU time 698.078125
06:16:07 (138676): app exit status: 0x16
06:16:07 (138676): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 20177625 bytes.
Dumping objects ->
{3835659} normal block at 0x000001CE6F9AB650, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835648} normal block at 0x000001CE6F9ABAB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835637} normal block at 0x000001CE6F9ABB90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835626} normal block at 0x000001CE6F9AB730, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835615} normal block at 0x000001CE6F9AB880, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835584} normal block at 0x000001CE6F9809C0, 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) : {3835571} normal block at 0x000001CE6F97E580, 8 bytes long.
Data: < îoÎ > 00 00 EE 6F CE 01 00 00
{3833969} normal block at 0x000001CE6F97EB70, 8 bytes long.
Data: < äZqÎ > A0 E4 5A 71 CE 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001CE6F9719E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001CE6F972F50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001CE6F9889E0, 16 bytes long.
Data: < ‘ oÎ > 08 91 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001CE6F987D10, 16 bytes long.
Data: <à oÎ > E0 90 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CE6F982B60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001CE6F9882B0, 16 bytes long.
Data: <¸ oÎ > B8 90 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CE6F987F90, 16 bytes long.
Data: < oÎ > 90 90 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CE6F988670, 16 bytes long.
Data: <h oÎ > 68 90 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CE6F987F40, 16 bytes long.
Data: <@ oÎ > 40 90 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CE6F983A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001CE6F987CC0, 16 bytes long.
Data: < " oÎ > 88 22 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CE6F983460, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001CE6F988710, 16 bytes long.
Data: <`" oÎ > 60 22 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CE6F988620, 16 bytes long.
Data: <8" oÎ > 38 22 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CE6F988990, 16 bytes long.
Data: < " oÎ > 10 22 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CE6F987FE0, 16 bytes long.
Data: <è! oÎ > E8 21 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CE6F988AD0, 16 bytes long.
Data: <À! oÎ > C0 21 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CE6F988B20, 16 bytes long.
Data: < ! oÎ > 98 21 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CE6F9836A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001CE6F9888A0, 16 bytes long.
Data: <p! oÎ > 70 21 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CE6F982170, 320 bytes long.
Data: <  oÎ  6 oÎ > A0 88 98 6F CE 01 00 00 A0 36 98 6F CE 01 00 00
{280} normal block at 0x000001CE6F9888F0, 16 bytes long.
Data: < oÎ > 20 90 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CE6F988BC0, 16 bytes long.
Data: <ø oÎ > F8 8F 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CE6F982DA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001CE6F988350, 16 bytes long.
Data: <Ð oÎ > D0 8F 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CE6F982C80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001CE6F987DB0, 16 bytes long.
Data: < oÎ > 18 8F 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CE6F988260, 16 bytes long.
Data: <ðŽ oÎ > F0 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CE6F9884E0, 16 bytes long.
Data: <ÈŽ oÎ > C8 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CE6F988210, 16 bytes long.
Data: < Ž oÎ > A0 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CE6F988170, 16 bytes long.
Data: <xŽ oÎ > 78 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CE6F988A80, 16 bytes long.
Data: <PŽ oÎ > 50 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CE6F9881C0, 16 bytes long.
Data: < = oÎ > 00 3D 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CE6F983D00, 40 bytes long.
Data: <À oÎ À oÎ > C0 81 98 6F CE 01 00 00 C0 09 98 6F CE 01 00 00
{266} normal block at 0x000001CE6F987C70, 16 bytes long.
Data: <0Ž oÎ > 30 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CE6F988940, 16 bytes long.
Data: < Ž oÎ > 08 8E 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CE6F983640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001CE6F988A30, 16 bytes long.
Data: <à oÎ > E0 8D 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CE6F988DE0, 992 bytes long.
Data: <0Š oÎ @6 oÎ > 30 8A 98 6F CE 01 00 00 40 36 98 6F CE 01 00 00
{98} normal block at 0x000001CE6F9837C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001CE6F97E850, 16 bytes long.
Data: < ? oÎ > A0 3F 98 6F CE 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001CE6F983FA0, 40 bytes long.
Data: <Pè—oÎ À7 oÎ > 50 E8 97 6F CE 01 00 00 C0 37 98 6F CE 01 00 00
{75} normal block at 0x000001CE6F97E300, 16 bytes long.
Data: < êÒÖö > 80 EA D2 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001CE6F97E670, 16 bytes long.
Data: <@éÒÖö > 40 E9 D2 D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CE6F97EEE0, 16 bytes long.
Data: <øWÏÖö > F8 57 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CE6F97E7B0, 16 bytes long.
Data: <ØWÏÖö > D8 57 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CE6F97E760, 16 bytes long.
Data: <P ÏÖö > 50 04 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CE6F97ED50, 16 bytes long.
Data: <0 ÏÖö > 30 04 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CE6F97E8F0, 16 bytes long.
Data: <à ÏÖö > E0 02 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CE6F97EF30, 16 bytes long.
Data: < ÏÖö > 10 04 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CE6F97E120, 16 bytes long.
Data: <p ÏÖö > 70 04 CF D6 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CE6F97E490, 16 bytes long.
Data: < ÀÍÖö > 18 C0 CD D6 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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