Task 38609652

Name hif2a_A36_A24_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND2675_0
Workunit 31562670
Created 15 Apr 2026, 1:33:25 UTC
Sent 15 Apr 2026, 1:34:01 UTC
Report deadline 20 Apr 2026, 1:34:01 UTC
Received 15 Apr 2026, 6:54:47 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 590887
Run time 2 min 44 sec
CPU time 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,980.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 52.40 MB
Peak swap size 38.50 MB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:50:58 (15520): wrapper (7.9.26016): starting
01:50:58 (15520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
01:51:00 (15520): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:51:00 (15520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000017C1C8DBE10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000017C1C9CC950>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000017C1C9CD350>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000017C1C9CDB10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x0000017C1C9CE410>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
ERROR: Could not find a version that satisfies the requirement pyaml (from versions: none)
ERROR: No matching distribution found for pyaml
  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 'E:\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 "E:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
    super().__init__(command_file, options)
  File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
    super().__init__(command_file, options)
  File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 51, in __init__
    self.keywords = parse_config(self.command_file)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\utils\config.py", line 83, in parse_config
    import yaml
ModuleNotFoundError: No module named 'yaml'
01:52:19 (15520): C:/Windows/system32/cmd.exe exited; CPU time 2.750000
01:52:19 (15520): app exit status: 0x16
01:52:19 (15520): 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: 1100261 bytes.
Dumping objects ->
{3835283} normal block at 0x000001862D118430, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001862D117940, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001862D117FD0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x000001862B4A5F90, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001862B4A5DD0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x000001862D0CC590, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001862B50BAF0, 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) : {3835194} normal block at 0x000001862B49E350, 8 bytes long.
 Data: <  C+&#134;   > 00 00 43 2B 86 01 00 00 
{3834568} normal block at 0x000001862B50AF90, 141 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 0x000001862B49E0D0, 8 bytes long.
 Data: < &#228;W+&#134;   > 00 E4 57 2B 86 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001862B4910D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001862B492D20, 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 0x000001862B4A6CA0, 16 bytes long.
 Data: <HyJ+&#134;           > 48 79 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001862B4A68E0, 16 bytes long.
 Data: < yJ+&#134;           > 20 79 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001862B4A0540, 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 0x000001862B4A7470, 16 bytes long.
 Data: <&#248;xJ+&#134;           > F8 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001862B4A7420, 16 bytes long.
 Data: <&#208;xJ+&#134;           > D0 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001862B4A6D40, 16 bytes long.
 Data: <&#168;xJ+&#134;           > A8 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001862B4A7380, 16 bytes long.
 Data: < xJ+&#134;           > 80 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001862B4A5EB0, 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 0x000001862B4A6A70, 16 bytes long.
 Data: <X I+&#134;           > 58 0E 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001862B4A0BA0, 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 0x000001862B4A6980, 16 bytes long.
 Data: <0 I+&#134;           > 30 0E 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001862B4A75B0, 16 bytes long.
 Data: <  I+&#134;           > 08 0E 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001862B4A7330, 16 bytes long.
 Data: <&#224; I+&#134;           > E0 0D 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001862B4A7100, 16 bytes long.
 Data: <&#184; I+&#134;           > B8 0D 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001862B4A6840, 16 bytes long.
 Data: <  I+&#134;           > 90 0D 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001862B4A6B10, 16 bytes long.
 Data: <h I+&#134;           > 68 0D 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001862B4A0420, 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 0x000001862B4A72E0, 16 bytes long.
 Data: <@ I+&#134;           > 40 0D 49 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001862B490D40, 320 bytes long.
 Data: <&#224;rJ+&#134;     J+&#134;   > E0 72 4A 2B 86 01 00 00 20 04 4A 2B 86 01 00 00 
{275} normal block at 0x000001862B4A7290, 16 bytes long.
 Data: <`xJ+&#134;           > 60 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001862B4A6F70, 16 bytes long.
 Data: <8xJ+&#134;           > 38 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001862B4A03C0, 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 0x000001862B4A7560, 16 bytes long.
 Data: < xJ+&#134;           > 10 78 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001862B4A04E0, 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 0x000001862B4A6C00, 16 bytes long.
 Data: <XwJ+&#134;           > 58 77 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001862B4A7510, 16 bytes long.
 Data: <0wJ+&#134;           > 30 77 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001862B4A67F0, 16 bytes long.
 Data: < wJ+&#134;           > 08 77 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001862B4A6F20, 16 bytes long.
 Data: <&#224;vJ+&#134;           > E0 76 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001862B4A6AC0, 16 bytes long.
 Data: <&#184;vJ+&#134;           > B8 76 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001862B4A6BB0, 16 bytes long.
 Data: < vJ+&#134;           > 90 76 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001862B4A7240, 16 bytes long.
 Data: <@^J+&#134;           > 40 5E 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001862B4A5E40, 40 bytes long.
 Data: <@rJ+&#134;    &#197; -&#134;   > 40 72 4A 2B 86 01 00 00 90 C5 0C 2D 86 01 00 00 
{261} normal block at 0x000001862B4A6890, 16 bytes long.
 Data: <pvJ+&#134;           > 70 76 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001862B4A71A0, 16 bytes long.
 Data: <HvJ+&#134;           > 48 76 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001862B49FE80, 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 0x000001862B4A6FC0, 16 bytes long.
 Data: < vJ+&#134;           > 20 76 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001862B4A7620, 992 bytes long.
 Data: <&#192;oJ+&#134;    &#254;I+&#134;   > C0 6F 4A 2B 86 01 00 00 80 FE 49 2B 86 01 00 00 
{93} normal block at 0x000001862B4A0060, 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 0x000001862B49DBD0, 16 bytes long.
 Data: <p`J+&#134;           > 70 60 4A 2B 86 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001862B4A6070, 40 bytes long.
 Data: <&#208;&#219;I+&#134;   ` J+&#134;   > D0 DB 49 2B 86 01 00 00 60 00 4A 2B 86 01 00 00 
{70} normal block at 0x000001862B49E6C0, 16 bytes long.
 Data: < &#234;&#137;2&#247;           > 80 EA 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001862B49E9E0, 16 bytes long.
 Data: <@&#233;&#137;2&#247;           > 40 E9 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001862B49E1C0, 16 bytes long.
 Data: <&#248;W&#134;2&#247;           > F8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001862B49E530, 16 bytes long.
 Data: <&#216;W&#134;2&#247;           > D8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001862B49DF90, 16 bytes long.
 Data: <P &#134;2&#247;           > 50 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001862B49E620, 16 bytes long.
 Data: <0 &#134;2&#247;           > 30 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001862B49DF40, 16 bytes long.
 Data: <&#224; &#134;2&#247;           > E0 02 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001862B49E2B0, 16 bytes long.
 Data: <  &#134;2&#247;           > 10 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001862B49E990, 16 bytes long.
 Data: <p &#134;2&#247;           > 70 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001862B49E120, 16 bytes long.
 Data: < &#192;&#132;2&#247;           > 18 C0 84 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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