Task 38615141
| Name | p38_2_A08_A20_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0357_0 |
| Workunit | 31567443 |
| Created | 17 Apr 2026, 16:46:46 UTC |
| Sent | 17 Apr 2026, 17:00:16 UTC |
| Report deadline | 22 Apr 2026, 17:00:16 UTC |
| Received | 18 Apr 2026, 1:29:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 505468 |
| Run time | 3 hours 8 min 35 sec |
| CPU time | 3 hours 8 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,612.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 683.08 MB |
| Peak swap size | 6.94 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:24:40 (68188): wrapper (7.9.26016): starting
00:24:40 (68188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
00:24:41 (68188): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:24:41 (68188): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 409, in _worker_getenergy
(u1, u0, alchemicalEBias) = self.ommsystem.atmforce.getPerturbationEnergy(self.simulation.context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\openmm\openmm.py", line 3920, in getPerturbationEnergy
val = _openmm.ATMForce_getPerturbationEnergy(self, context)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
03:27:25 (68188): C:/Windows/system32/cmd.exe exited; CPU time 11315.609375
03:27:25 (68188): app exit status: 0x16
03:27:25 (68188): 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: 223777093 bytes.
Dumping objects ->
{3835254} normal block at 0x00000150E802B110, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x00000150E802B3B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x00000150E802B180, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835221} normal block at 0x00000150E802BE30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x00000150E64EE760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835179} normal block at 0x00000150E80764C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x00000150E654BAC0, 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) : {3835165} normal block at 0x00000150E64E8480, 8 bytes long.
Data: < LæP > 00 00 4C E6 50 01 00 00
{3834551} normal block at 0x00000150E654B440, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x00000150E64E7C10, 8 bytes long.
Data: <`$ èP > 60 24 0D E8 50 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000150E64F2CE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000150E64DD5B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000150E64F42C0, 16 bytes long.
Data: < OOæP > 18 4F 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000150E64F4130, 16 bytes long.
Data: <ðNOæP > F0 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000150E64ED4E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000150E64F4540, 16 bytes long.
Data: <ÈNOæP > C8 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000150E64F4A40, 16 bytes long.
Data: < NOæP > A0 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000150E64F4720, 16 bytes long.
Data: <xNOæP > 78 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000150E64F3FA0, 16 bytes long.
Data: <PNOæP > 50 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000150E64EEC30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000150E64F40E0, 16 bytes long.
Data: <X`MæP > 58 60 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000150E64ECFA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000150E64F44F0, 16 bytes long.
Data: <0`MæP > 30 60 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000150E64F3F50, 16 bytes long.
Data: < `MæP > 08 60 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000150E64F3F00, 16 bytes long.
Data: <à_MæP > E0 5F 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000150E64F4090, 16 bytes long.
Data: <¸_MæP > B8 5F 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000150E64F48B0, 16 bytes long.
Data: < _MæP > 90 5F 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000150E64F3EB0, 16 bytes long.
Data: <h_MæP > 68 5F 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000150E64ECB80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000150E64F43B0, 16 bytes long.
Data: <@_MæP > 40 5F 4D E6 50 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000150E64D5F40, 320 bytes long.
Data: <°COæP ËNæP > B0 43 4F E6 50 01 00 00 80 CB 4E E6 50 01 00 00
{271} normal block at 0x00000150E64F49F0, 16 bytes long.
Data: <0NOæP > 30 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000150E64F3E60, 16 bytes long.
Data: < NOæP > 08 4E 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000150E64ED0C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000150E64F4270, 16 bytes long.
Data: <àMOæP > E0 4D 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000150E64ED3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000150E64F4220, 16 bytes long.
Data: <(MOæP > 28 4D 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000150E64F3E10, 16 bytes long.
Data: < MOæP > 00 4D 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000150E64F3DC0, 16 bytes long.
Data: <ØLOæP > D8 4C 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000150E64F49A0, 16 bytes long.
Data: <°LOæP > B0 4C 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000150E64F46D0, 16 bytes long.
Data: < LOæP > 88 4C 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000150E64F4A90, 16 bytes long.
Data: <`LOæP > 60 4C 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000150E64F3C80, 16 bytes long.
Data: <@èNæP > 40 E8 4E E6 50 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000150E64EE840, 40 bytes long.
Data: < <OæP Àd èP > 80 3C 4F E6 50 01 00 00 C0 64 07 E8 50 01 00 00
{257} normal block at 0x00000150E64F4450, 16 bytes long.
Data: <@LOæP > 40 4C 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000150E64F4180, 16 bytes long.
Data: < LOæP > 18 4C 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000150E64ED000, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000150E64F4630, 16 bytes long.
Data: <ðKOæP > F0 4B 4F E6 50 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000150E64F4BF0, 992 bytes long.
Data: <0FOæP ÐNæP > 30 46 4F E6 50 01 00 00 00 D0 4E E6 50 01 00 00
{89} normal block at 0x00000150E64EC820, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000150E64E7CB0, 16 bytes long.
Data: <ÀëNæP > C0 EB 4E E6 50 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000150E64EEBC0, 40 bytes long.
Data: <°|NæP ÈNæP > B0 7C 4E E6 50 01 00 00 20 C8 4E E6 50 01 00 00
{66} normal block at 0x00000150E64E8160, 16 bytes long.
Data: < ê6¯ö > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000150E64E8110, 16 bytes long.
Data: <@é6¯ö > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000150E64E7EE0, 16 bytes long.
Data: <øW3¯ö > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000150E64E7AD0, 16 bytes long.
Data: <ØW3¯ö > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000150E64E7A30, 16 bytes long.
Data: <P 3¯ö > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000150E64E8570, 16 bytes long.
Data: <0 3¯ö > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000150E64E8250, 16 bytes long.
Data: <à 3¯ö > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000150E64E79E0, 16 bytes long.
Data: < 3¯ö > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000150E64E8070, 16 bytes long.
Data: <p 3¯ö > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000150E64E7940, 16 bytes long.
Data: < À1¯ö > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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