Task 38643305

Name shp2_A14_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5943_2
Workunit 31589666
Created 7 May 2026, 12:10:05 UTC
Sent 7 May 2026, 12:10:10 UTC
Report deadline 12 May 2026, 12:10:10 UTC
Received 7 May 2026, 12:25:50 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 610900
Run time 13 min 45 sec
CPU time 11 min 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 785.08 MB
Peak swap size 10.05 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
08:11:18 (59880): wrapper (7.9.26016): starting
08:11:18 (59880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
08:11:19 (59880): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:11:19 (59880): 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
08:24:01 (59880): C:/Windows/system32/cmd.exe exited; CPU time 689.328125
08:24:01 (59880): app exit status: 0x16
08:24:01 (59880): 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: 15297319 bytes.
Dumping objects ->
{3835504} normal block at 0x000001B89B218630, 48 bytes long.
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{3835493} normal block at 0x000001B89B218BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001B8993D4F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835471} normal block at 0x000001B8993D4E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001B8993D4C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835429} normal block at 0x000001B89B22AB00, 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) : {3835416} normal block at 0x000001B8993CA940, 8 bytes long.
 Data: <  &#164; &#184;   > 00 00 A4 99 B8 01 00 00 
{3833963} normal block at 0x000001B8993CA5D0, 8 bytes long.
 Data: < &#228;J &#184;   > 20 E4 4A 99 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B8993CEC30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B8993C60C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001B8993D5800, 16 bytes long.
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{296} normal block at 0x000001B8993D62A0, 16 bytes long.
 Data: <0i= &#184;           > 30 69 3D 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B8993CFB10, 32 bytes long.
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{294} normal block at 0x000001B8993D5F30, 16 bytes long.
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{293} normal block at 0x000001B8993D6160, 16 bytes long.
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{292} normal block at 0x000001B8993D59E0, 16 bytes long.
 Data: <&#184;h= &#184;           > B8 68 3D 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B8993D5C10, 16 bytes long.
 Data: < h= &#184;           > 90 68 3D 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B8993D50F0, 48 bytes long.
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{289} normal block at 0x000001B8993D5DF0, 16 bytes long.
 Data: < &#180;; &#184;           > 88 B4 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B8993D0290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001B8993D5CB0, 16 bytes long.
 Data: <`&#180;; &#184;           > 60 B4 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B8993D5D50, 16 bytes long.
 Data: <8&#180;; &#184;           > 38 B4 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B8993D5760, 16 bytes long.
 Data: < &#180;; &#184;           > 10 B4 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B8993D5710, 16 bytes long.
 Data: <&#232;&#179;; &#184;           > E8 B3 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B8993D57B0, 16 bytes long.
 Data: <&#192;&#179;; &#184;           > C0 B3 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B8993D5B70, 16 bytes long.
 Data: < &#179;; &#184;           > 98 B3 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B8993D0410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001B8993D5BC0, 16 bytes long.
 Data: <p&#179;; &#184;           > 70 B3 3B 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B8993BB370, 320 bytes long.
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{277} normal block at 0x000001B8993D63E0, 16 bytes long.
 Data: <ph= &#184;           > 70 68 3D 99 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B8993D5A80, 16 bytes long.
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{275} normal block at 0x000001B8993CFF30, 32 bytes long.
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{274} normal block at 0x000001B8993D5B20, 16 bytes long.
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{273} normal block at 0x000001B8993D04D0, 32 bytes long.
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{272} normal block at 0x000001B8993D6480, 16 bytes long.
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{271} normal block at 0x000001B8993D5E90, 16 bytes long.
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{270} normal block at 0x000001B8993D5670, 16 bytes long.
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{269} normal block at 0x000001B8993D5AD0, 16 bytes long.
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{268} normal block at 0x000001B8993D6390, 16 bytes long.
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{267} normal block at 0x000001B8993D6570, 16 bytes long.
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{265} normal block at 0x000001B8993D5D00, 16 bytes long.
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{264} normal block at 0x000001B8993D4C90, 40 bytes long.
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{263} normal block at 0x000001B8993D65C0, 16 bytes long.
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{262} normal block at 0x000001B8993D6200, 16 bytes long.
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{261} normal block at 0x000001B8993CFC30, 32 bytes long.
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{260} normal block at 0x000001B8993D6110, 16 bytes long.
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{259} normal block at 0x000001B8993D6630, 992 bytes long.
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{95} normal block at 0x000001B8993D00B0, 32 bytes long.
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{94} normal block at 0x000001B8993CA350, 16 bytes long.
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{93} normal block at 0x000001B8993D5080, 40 bytes long.
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{72} normal block at 0x000001B8993CAC10, 16 bytes long.
 Data: < &#234;V &#247;           > 80 EA 56 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B8993CA210, 16 bytes long.
 Data: <@&#233;V &#247;           > 40 E9 56 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B8993CA2B0, 16 bytes long.
 Data: <&#248;WS &#247;           > F8 57 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B8993CAA30, 16 bytes long.
 Data: <&#216;WS &#247;           > D8 57 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B8993CB160, 16 bytes long.
 Data: <P S &#247;           > 50 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B8993CAE40, 16 bytes long.
 Data: <0 S &#247;           > 30 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B8993CA580, 16 bytes long.
 Data: <&#224; S &#247;           > E0 02 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B8993CA260, 16 bytes long.
 Data: <  S &#247;           > 10 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B8993CAB70, 16 bytes long.
 Data: <p S &#247;           > 70 04 53 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B8993CA3A0, 16 bytes long.
 Data: < &#192;Q &#247;           > 18 C0 51 1A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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