Task 38627972

Name MCL1_RE_A24_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND5130_0
Workunit 31577709
Created 24 Apr 2026, 14:47:23 UTC
Sent 24 Apr 2026, 14:47:33 UTC
Report deadline 29 Apr 2026, 14:47:33 UTC
Received 24 Apr 2026, 15:38:18 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641876
Run time 46 min 1 sec
CPU time 46 min 1 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 467.29 MB
Peak swap size 9.63 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:52:04 (32036): wrapper (7.9.26016): starting
16:52:04 (32036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A13_0.pdb
QB_A24_A13_0.xml
QB_A24_A13.inpcrd
QB_A24_A13_input.yaml
QB_A24_A13.pdb
QB_A24_A13.prmtop
QB_A24_A13_sys.xml
run.bat
run.sh
16:52:05 (32036): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:52:05 (32036): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
17:36:42 (32036): C:/Windows/system32/cmd.exe exited; CPU time 2761.937500
17:36:42 (32036): app exit status: 0x16
17:36:42 (32036): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 47678137 bytes.
Dumping objects ->
{3835293} normal block at 0x0000018BA65D9400, 48 bytes long.
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{3835282} normal block at 0x0000018BA65D8C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000018BA65D9390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835260} normal block at 0x0000018BA65D8FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000018BA65D94E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835218} normal block at 0x0000018BA8443C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000018BA65A1500, 255 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) : {3835204} normal block at 0x0000018BA65AD590, 8 bytes long.
 Data: <  &#185;&#166;&#139;   > 00 00 B9 A6 8B 01 00 00 
{3834587} normal block at 0x0000018BA65A0D80, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000018BA65AD4F0, 8 bytes long.
 Data: < &#215;Y&#166;&#139;   > 10 D7 59 A6 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018BA65A0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018BA65A2070, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018BA65B5E90, 16 bytes long.
 Data: <&#216;f[&#166;&#139;           > D8 66 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018BA65B5E40, 16 bytes long.
 Data: <&#176;f[&#166;&#139;           > B0 66 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018BA65B1760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018BA65B5F80, 16 bytes long.
 Data: < f[&#166;&#139;           > 88 66 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018BA65B5990, 16 bytes long.
 Data: <`f[&#166;&#139;           > 60 66 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018BA65B5850, 16 bytes long.
 Data: <8f[&#166;&#139;           > 38 66 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018BA65B5800, 16 bytes long.
 Data: < f[&#166;&#139;           > 10 66 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018BA65B3A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018BA65B5DF0, 16 bytes long.
 Data: <H Z&#166;&#139;           > 48 07 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018BA65B09E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018BA65B5620, 16 bytes long.
 Data: <  Z&#166;&#139;           > 20 07 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018BA65B5DA0, 16 bytes long.
 Data: <&#248; Z&#166;&#139;           > F8 06 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018BA65B6020, 16 bytes long.
 Data: <&#208; Z&#166;&#139;           > D0 06 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018BA65B59E0, 16 bytes long.
 Data: <&#168; Z&#166;&#139;           > A8 06 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018BA65B57B0, 16 bytes long.
 Data: <  Z&#166;&#139;           > 80 06 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018BA65B5C60, 16 bytes long.
 Data: <X Z&#166;&#139;           > 58 06 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018BA65B0EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000018BA65B5C10, 16 bytes long.
 Data: <0 Z&#166;&#139;           > 30 06 5A A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018BA65A0630, 320 bytes long.
 Data: < \[&#166;&#139;   &#192; [&#166;&#139;   > 10 5C 5B A6 8B 01 00 00 C0 0E 5B A6 8B 01 00 00 
{275} normal block at 0x0000018BA65B6200, 16 bytes long.
 Data: <&#240;e[&#166;&#139;           > F0 65 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018BA65B5490, 16 bytes long.
 Data: <&#200;e[&#166;&#139;           > C8 65 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018BA65B1340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018BA65B5BC0, 16 bytes long.
 Data: <&#160;e[&#166;&#139;           > A0 65 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018BA65B1580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018BA65B5760, 16 bytes long.
 Data: <&#232;d[&#166;&#139;           > E8 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018BA65B6340, 16 bytes long.
 Data: <&#192;d[&#166;&#139;           > C0 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018BA65B5D00, 16 bytes long.
 Data: < d[&#166;&#139;           > 98 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018BA65B5B20, 16 bytes long.
 Data: <pd[&#166;&#139;           > 70 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018BA65B5AD0, 16 bytes long.
 Data: <Hd[&#166;&#139;           > 48 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018BA65B56C0, 16 bytes long.
 Data: < d[&#166;&#139;           > 20 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018BA65B5940, 16 bytes long.
 Data: <&#176;:[&#166;&#139;           > B0 3A 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018BA65B3AB0, 40 bytes long.
 Data: <@Y[&#166;&#139;   @<D&#168;&#139;   > 40 59 5B A6 8B 01 00 00 40 3C 44 A8 8B 01 00 00 
{261} normal block at 0x0000018BA65B55D0, 16 bytes long.
 Data: < d[&#166;&#139;           > 00 64 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018BA65B5D50, 16 bytes long.
 Data: <&#216;c[&#166;&#139;           > D8 63 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018BA65B0FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018BA65B5670, 16 bytes long.
 Data: <&#176;c[&#166;&#139;           > B0 63 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018BA65B63B0, 992 bytes long.
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{93} normal block at 0x0000018BA65B1220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018BA65AD270, 16 bytes long.
 Data: <&#192;=[&#166;&#139;           > C0 3D 5B A6 8B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018BA65B3DC0, 40 bytes long.
 Data: <p&#210;Z&#166;&#139;     [&#166;&#139;   > 70 D2 5A A6 8B 01 00 00 20 12 5B A6 8B 01 00 00 
{70} normal block at 0x0000018BA65AD0E0, 16 bytes long.
 Data: < &#234;8'&#247;           > 80 EA 38 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018BA65ADF40, 16 bytes long.
 Data: <@&#233;8'&#247;           > 40 E9 38 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018BA65ADD10, 16 bytes long.
 Data: <&#248;W5'&#247;           > F8 57 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018BA65ACFF0, 16 bytes long.
 Data: <&#216;W5'&#247;           > D8 57 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018BA65AD9A0, 16 bytes long.
 Data: <P 5'&#247;           > 50 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018BA65AD770, 16 bytes long.
 Data: <0 5'&#247;           > 30 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018BA65AD090, 16 bytes long.
 Data: <&#224; 5'&#247;           > E0 02 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018BA65ADC20, 16 bytes long.
 Data: <  5'&#247;           > 10 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018BA65AD130, 16 bytes long.
 Data: <p 5'&#247;           > 70 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018BA65ADEF0, 16 bytes long.
 Data: < &#192;3'&#247;           > 18 C0 33 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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