Task 38607068
| Name | MCL1_A28_A25_r0_5-QUICO_ATM_OpenFF_MCL1-0-6-RND4077_2 |
| Workunit | 31560469 |
| Created | 14 Apr 2026, 8:35:37 UTC |
| Sent | 14 Apr 2026, 8:35:56 UTC |
| Report deadline | 19 Apr 2026, 8:35:56 UTC |
| Received | 14 Apr 2026, 10:05:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 412361 |
| Run time | 1 hours 25 min 1 sec |
| CPU time | 1 hours 13 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,184.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 420.06 MB |
| Peak swap size | 3.42 GB |
| Peak disk usage | 2.86 GB |
Stderr output
<core_client_version>7.22.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:40:36 (88368): wrapper (7.9.26016): starting
04:40:36 (88368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
04:40:38 (88368): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:40:38 (88368): 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
06:03:46 (88368): C:/Windows/system32/cmd.exe exited; CPU time 4419.765625
06:03:46 (88368): app exit status: 0x16
06:03:46 (88368): called boinc_finish(195)
0 bytes in 0 Free Blocks.
428 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: 52185770 bytes.
Dumping objects ->
{3835302} normal block at 0x000001C912CD57B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835291} normal block at 0x000001C912CD5740, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x000001C912CD5C10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x000001C912CD5BA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001C912CD55F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x000001C912C760D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x000001C912C9B2A0, 86 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) : {3835213} normal block at 0x000001C911027490, 8 bytes long.
Data: < É > 00 00 00 11 C9 01 00 00
{3834569} normal block at 0x000001C912C9AB20, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001C911027760, 8 bytes long.
Data: < %Î É > 90 25 CE 12 C9 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C9110320F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C91101B580, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001C911033FA0, 16 bytes long.
Data: <8C É > 38 43 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C911033F50, 16 bytes long.
Data: < C É > 10 43 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C91102DCF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001C911033C80, 16 bytes long.
Data: <èB É > E8 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C911033BE0, 16 bytes long.
Data: <ÀB É > C0 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C911033AA0, 16 bytes long.
Data: < B É > 98 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C911033A50, 16 bytes long.
Data: <pB É > 70 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C91102F9F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001C911033690, 16 bytes long.
Data: < \ É > 18 5C 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C91102D330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001C911033E60, 16 bytes long.
Data: <ð[ É > F0 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C911033550, 16 bytes long.
Data: <È[ É > C8 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C9110331E0, 16 bytes long.
Data: < [ É > A0 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C9110330F0, 16 bytes long.
Data: <x[ É > 78 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C911033500, 16 bytes long.
Data: <P[ É > 50 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C911033A00, 16 bytes long.
Data: <([ É > 28 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C91102D7B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001C911033370, 16 bytes long.
Data: < [ É > 00 5B 01 11 C9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C911015B00, 320 bytes long.
Data: <p3 É °× É > 70 33 03 11 C9 01 00 00 B0 D7 02 11 C9 01 00 00
{273} normal block at 0x000001C911033960, 16 bytes long.
Data: <PB É > 50 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C911033640, 16 bytes long.
Data: <(B É > 28 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C91102E050, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001C9110338C0, 16 bytes long.
Data: < B É > 00 42 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C91102E0B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001C911033140, 16 bytes long.
Data: <HA É > 48 41 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C911033D70, 16 bytes long.
Data: < A É > 20 41 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C911033F00, 16 bytes long.
Data: <ø@ É > F8 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C9110335F0, 16 bytes long.
Data: <Ð@ É > D0 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C911033B90, 16 bytes long.
Data: <¨@ É > A8 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C911033E10, 16 bytes long.
Data: < @ É > 80 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C911033820, 16 bytes long.
Data: < ù É > 80 F9 02 11 C9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C91102F980, 40 bytes long.
Data: < 8 É Ð`Ç É > 20 38 03 11 C9 01 00 00 D0 60 C7 12 C9 01 00 00
{259} normal block at 0x000001C911033730, 16 bytes long.
Data: <`@ É > 60 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C911033190, 16 bytes long.
Data: <8@ É > 38 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C91102D450, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001C911033EB0, 16 bytes long.
Data: < @ É > 10 40 03 11 C9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C911034010, 992 bytes long.
Data: <°> É PÔ É > B0 3E 03 11 C9 01 00 00 50 D4 02 11 C9 01 00 00
{91} normal block at 0x000001C91102DC90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001C911027440, 16 bytes long.
Data: <`ó É > 60 F3 02 11 C9 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001C91102F360, 40 bytes long.
Data: <@t É Ü É > 40 74 02 11 C9 01 00 00 90 DC 02 11 C9 01 00 00
{68} normal block at 0x000001C911027300, 16 bytes long.
Data: < êéñö > 80 EA E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C911027260, 16 bytes long.
Data: <@ééñö > 40 E9 E9 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C911027670, 16 bytes long.
Data: <øWæñö > F8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C9110272B0, 16 bytes long.
Data: <ØWæñö > D8 57 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C911027D50, 16 bytes long.
Data: <P æñö > 50 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C911027210, 16 bytes long.
Data: <0 æñö > 30 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C911027BC0, 16 bytes long.
Data: <à æñö > E0 02 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C911027710, 16 bytes long.
Data: < æñö > 10 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C911027A30, 16 bytes long.
Data: <p æñö > 70 04 E6 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C911027B70, 16 bytes long.
Data: < Àäñö > 18 C0 E4 F1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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