Task 38629770
| Name | MCL1_RE_A29_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND9657_0 |
| Workunit | 31579183 |
| Created | 25 Apr 2026, 7:27:40 UTC |
| Sent | 25 Apr 2026, 7:27:42 UTC |
| Report deadline | 30 Apr 2026, 7:27:42 UTC |
| Received | 25 Apr 2026, 18:07:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630626 |
| Run time | 1 hours 54 min 40 sec |
| CPU time | 1 hours 41 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,330.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 479.63 MB |
| Peak swap size | 5.08 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:01:50 (7176): wrapper (7.9.26016): starting
12:01:50 (7176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
12:01:51 (7176): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:01:51 (7176): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
14:06:31 (7176): C:/Windows/system32/cmd.exe exited; CPU time 6103.562500
14:06:31 (7176): app exit status: 0x16
14:06:31 (7176): 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: 142687569 bytes.
Dumping objects ->
{3835560} normal block at 0x0000021674AB51F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x0000021674AB5180, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835538} normal block at 0x0000021674AB5420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835527} normal block at 0x0000021674AB5570, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835516} normal block at 0x0000021674AB50A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835485} normal block at 0x0000021676684AA0, 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) : {3835472} normal block at 0x0000021674AADB80, 8 bytes long.
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{3833945} normal block at 0x0000021674AADF90, 8 bytes long.
Data: < Ù©t > 10 D9 A9 74 16 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000021674AA0D00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021674AA2420, 80 bytes long.
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{288} normal block at 0x0000021674AB6920, 16 bytes long.
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{287} normal block at 0x0000021674AB5FC0, 16 bytes long.
Data: < n«t > 20 6E AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021674AB0340, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <øm«t > F8 6D AB 74 16 02 00 00 00 00 00 00 00 00 00 00
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{283} normal block at 0x0000021674AB60B0, 16 bytes long.
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{282} normal block at 0x0000021674AB5C00, 16 bytes long.
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{281} normal block at 0x0000021674AB5650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000021674AB5F70, 16 bytes long.
Data: <hô©t > 68 F4 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021674AB02E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000021674AB6790, 16 bytes long.
Data: <@ô©t > 40 F4 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021674AB5D40, 16 bytes long.
Data: < ô©t > 18 F4 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021674AB6880, 16 bytes long.
Data: <ðó©t > F0 F3 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021674AB6600, 16 bytes long.
Data: <Èó©t > C8 F3 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021674AB61A0, 16 bytes long.
Data: < ó©t > A0 F3 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021674AB6060, 16 bytes long.
Data: <xó©t > 78 F3 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021674AB03A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000021674AB6AB0, 16 bytes long.
Data: <Pó©t > 50 F3 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021674A9F350, 320 bytes long.
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{268} normal block at 0x0000021674AB5ED0, 16 bytes long.
Data: <`m«t > 60 6D AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021674AB67E0, 16 bytes long.
Data: <8m«t > 38 6D AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021674AAFE60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000021674AB5E80, 16 bytes long.
Data: < m«t > 10 6D AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021674AAF920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000021674AB6470, 16 bytes long.
Data: <Xl«t > 58 6C AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021674AB63D0, 16 bytes long.
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{261} normal block at 0x0000021674AB6290, 16 bytes long.
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{260} normal block at 0x0000021674AB5CA0, 16 bytes long.
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{259} normal block at 0x0000021674AB68D0, 16 bytes long.
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{258} normal block at 0x0000021674AB6830, 16 bytes long.
Data: < k«t > 90 6B AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021674AB6740, 16 bytes long.
Data: <àU«t > E0 55 AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021674AB55E0, 40 bytes long.
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{254} normal block at 0x0000021674AB6150, 16 bytes long.
Data: <pk«t > 70 6B AB 74 16 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000021674AB5DE0, 16 bytes long.
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{252} normal block at 0x0000021674AAFF80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000021674AB5CF0, 16 bytes long.
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{250} normal block at 0x0000021674AB6B20, 992 bytes long.
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{86} normal block at 0x0000021674AB00A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000021674AADC70, 16 bytes long.
Data: < È©t > 10 C8 A9 74 16 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000021674A9C810, 40 bytes long.
Data: <pܪt   «t > 70 DC AA 74 16 02 00 00 A0 00 AB 74 16 02 00 00
{63} normal block at 0x0000021674AADC20, 16 bytes long.
Data: < êU„÷ > 80 EA 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021674AAD7C0, 16 bytes long.
Data: <@éU„÷ > 40 E9 55 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021674AAD6D0, 16 bytes long.
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{60} normal block at 0x0000021674AAD720, 16 bytes long.
Data: <ØWR„÷ > D8 57 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021674AAE300, 16 bytes long.
Data: <P R„÷ > 50 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000021674AADE00, 16 bytes long.
Data: <0 R„÷ > 30 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000021674AAD8B0, 16 bytes long.
Data: <à R„÷ > E0 02 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000021674AADDB0, 16 bytes long.
Data: < R„÷ > 10 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000021674AAD4A0, 16 bytes long.
Data: <p R„÷ > 70 04 52 84 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000021674AAE120, 16 bytes long.
Data: < ÀP„÷ > 18 C0 50 84 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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