Task 38597293
| Name | MCL1_A37_A32_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND8146_0 |
| Workunit | 31553196 |
| Created | 8 Apr 2026, 7:45:26 UTC |
| Sent | 8 Apr 2026, 8:03:54 UTC |
| Report deadline | 13 Apr 2026, 8:03:54 UTC |
| Received | 8 Apr 2026, 8:21:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629467 |
| Run time | 15 min 36 sec |
| CPU time | 10 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,190.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 406.30 MB |
| Peak swap size | 4.90 GB |
| Peak disk usage | 3.54 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:07:09 (10332): wrapper (7.9.26016): starting
01:07:09 (10332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A32_0.pdb
QB_A37_A32_0.xml
QB_A37_A32.inpcrd
QB_A37_A32_input.yaml
QB_A37_A32.pdb
QB_A37_A32.prmtop
QB_A37_A32_sys.xml
run.bat
run.sh
01:07:11 (10332): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:07:11 (10332): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
01:19:48 (10332): C:/Windows/system32/cmd.exe exited; CPU time 647.484375
01:19:48 (10332): app exit status: 0x16
01:19:48 (10332): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 11272127 bytes.
Dumping objects ->
{3835228} normal block at 0x000001B144BD0B30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x000001B144BD0900, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001B144BD05F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x000001B144BD1000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001B142FA4D40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835153} normal block at 0x000001B144C1EB50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000001B1430017E0, 141 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) : {3835139} normal block at 0x000001B142F9E870, 8 bytes long.
Data: < öB± > 00 00 F6 42 B1 01 00 00
{3834539} normal block at 0x000001B143001CC0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001B142F9E5F0, 8 bytes long.
Data: < ä²D± > 80 E4 B2 44 B1 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B142F96000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B142F94C80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001B142FAA200, 16 bytes long.
Data: <x§úB± > 78 A7 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B142FA9B20, 16 bytes long.
Data: <P§úB± > 50 A7 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B142FA3CA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001B142FA9710, 16 bytes long.
Data: <(§úB± > 28 A7 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B142FA9530, 16 bytes long.
Data: < §úB± > 00 A7 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B142FAA1B0, 16 bytes long.
Data: <ئúB± > D8 A6 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B142FA9490, 16 bytes long.
Data: <°¦úB± > B0 A6 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B142FA4E90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001B142FAA3E0, 16 bytes long.
Data: <èëøB± > E8 EB F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B142FA36A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001B142FAA070, 16 bytes long.
Data: <ÀëøB± > C0 EB F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B142FA9760, 16 bytes long.
Data: < ëøB± > 98 EB F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B142FA99E0, 16 bytes long.
Data: <pëøB± > 70 EB F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B142FAA020, 16 bytes long.
Data: <HëøB± > 48 EB F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B142FA9FD0, 16 bytes long.
Data: < ëøB± > 20 EB F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B142FA9BC0, 16 bytes long.
Data: <øêøB± > F8 EA F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B142FA3640, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001B142FA9AD0, 16 bytes long.
Data: <ÐêøB± > D0 EA F8 42 B1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B142F8EAD0, 320 bytes long.
Data: <КúB± @6úB± > D0 9A FA 42 B1 01 00 00 40 36 FA 42 B1 01 00 00
{274} normal block at 0x000001B142FA9940, 16 bytes long.
Data: < ¦úB± > 90 A6 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B142FA94E0, 16 bytes long.
Data: <h¦úB± > 68 A6 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B142FA3400, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001B142FAA250, 16 bytes long.
Data: <@¦úB± > 40 A6 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B142FA3A00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001B142FA9D00, 16 bytes long.
Data: < ¥úB± > 88 A5 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B142FAA390, 16 bytes long.
Data: <`¥úB± > 60 A5 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B142FA9A30, 16 bytes long.
Data: <8¥úB± > 38 A5 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B142FA98F0, 16 bytes long.
Data: < ¥úB± > 10 A5 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B142FAA2F0, 16 bytes long.
Data: <è¤úB± > E8 A4 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B142FA9850, 16 bytes long.
Data: <À¤úB± > C0 A4 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B142FA9670, 16 bytes long.
Data: <°MúB± > B0 4D FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B142FA4DB0, 40 bytes long.
Data: <p–úB± PëÁD± > 70 96 FA 42 B1 01 00 00 50 EB C1 44 B1 01 00 00
{260} normal block at 0x000001B142FA9F80, 16 bytes long.
Data: < ¤úB± > A0 A4 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B142FA9F30, 16 bytes long.
Data: <x¤úB± > 78 A4 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B142FA3EE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001B142FAA110, 16 bytes long.
Data: <P¤úB± > 50 A4 FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B142FAA450, 992 bytes long.
Data: < ¡úB± à>úB± > 10 A1 FA 42 B1 01 00 00 E0 3E FA 42 B1 01 00 00
{92} normal block at 0x000001B142FA3340, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001B142F9DFB0, 16 bytes long.
Data: < JúB± > A0 4A FA 42 B1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001B142FA4AA0, 40 bytes long.
Data: <°ßùB± @3úB± > B0 DF F9 42 B1 01 00 00 40 33 FA 42 B1 01 00 00
{69} normal block at 0x000001B142F9EEB0, 16 bytes long.
Data: < ê g÷ > 80 EA A0 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B142F9E370, 16 bytes long.
Data: <@é g÷ > 40 E9 A0 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B142F9EB40, 16 bytes long.
Data: <øW g÷ > F8 57 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B142F9E140, 16 bytes long.
Data: <ØW g÷ > D8 57 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B142F9E5A0, 16 bytes long.
Data: <P g÷ > 50 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B142F9E9B0, 16 bytes long.
Data: <0 g÷ > 30 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B142F9E960, 16 bytes long.
Data: <à g÷ > E0 02 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B142F9EE60, 16 bytes long.
Data: < g÷ > 10 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B142F9EBE0, 16 bytes long.
Data: <p g÷ > 70 04 9D 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B142F9E4B0, 16 bytes long.
Data: < À›g÷ > 18 C0 9B 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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