Task 38612861

Name p38_A04_A03_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND6392_0
Workunit 31565420
Created 16 Apr 2026, 12:46:21 UTC
Sent 16 Apr 2026, 12:46:23 UTC
Report deadline 21 Apr 2026, 12:46:23 UTC
Received 16 Apr 2026, 20:41:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 4 hours 30 min 39 sec
CPU time 4 hours 30 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.41 MB
Peak swap size 12.91 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:09:12 (11220): wrapper (7.9.26016): starting
18:09:12 (11220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
18:09:13 (11220): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:13 (11220): 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\7\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\7\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.
tar: run.log: file changed as we read it
22:36:19 (11220): C:/Windows/system32/cmd.exe exited; CPU time 16239.390625
22:36:19 (11220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 227308091 bytes.
Dumping objects ->
{3835679} normal block at 0x0000021EE9FECD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x0000021EE9FECEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x0000021EE82B4A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x0000021EE82B4930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000021EE82B48C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x0000021EEA035340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x0000021EE82AC320, 200 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) : {3835590} normal block at 0x0000021EE82ACF70, 8 bytes long.
 Data: <  h&#232;    > 00 00 68 E8 1E 02 00 00 
{3834756} normal block at 0x0000021EE82AB990, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021EE82AD510, 8 bytes long.
 Data: < 6	&#234;    > 10 36 09 EA 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021EE82A0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021EE82A19E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021EE82B5A50, 16 bytes long.
 Data: < e+&#232;            > 18 65 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021EE82B60E0, 16 bytes long.
 Data: <&#240;d+&#232;            > F0 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021EE82B0A40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021EE82B5A00, 16 bytes long.
 Data: <&#200;d+&#232;            > C8 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021EE82B5910, 16 bytes long.
 Data: <&#160;d+&#232;            > A0 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021EE82B58C0, 16 bytes long.
 Data: <xd+&#232;            > 78 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021EE82B5870, 16 bytes long.
 Data: <Pd+&#232;            > 50 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021EE82B4690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021EE82B53C0, 16 bytes long.
 Data: <8&#253;)&#232;            > 38 FD 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021EE82B1040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021EE82B5320, 16 bytes long.
 Data: < &#253;)&#232;            > 10 FD 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021EE82B54B0, 16 bytes long.
 Data: <&#232;&#252;)&#232;            > E8 FC 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021EE82B5780, 16 bytes long.
 Data: <&#192;&#252;)&#232;            > C0 FC 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021EE82B5640, 16 bytes long.
 Data: < &#252;)&#232;            > 98 FC 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021EE82B5820, 16 bytes long.
 Data: <p&#252;)&#232;            > 70 FC 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021EE82B52D0, 16 bytes long.
 Data: <H&#252;)&#232;            > 48 FC 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021EE82B1400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021EE82B5E60, 16 bytes long.
 Data: < &#252;)&#232;            > 20 FC 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021EE829FC20, 320 bytes long.
 Data: <`^+&#232;      +&#232;    > 60 5E 2B E8 1E 02 00 00 00 14 2B E8 1E 02 00 00 
{274} normal block at 0x0000021EE82B5960, 16 bytes long.
 Data: <0d+&#232;            > 30 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021EE82B6090, 16 bytes long.
 Data: < d+&#232;            > 08 64 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021EE82B0BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021EE82B6040, 16 bytes long.
 Data: <&#224;c+&#232;            > E0 63 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021EE82B0EC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021EE82B5CD0, 16 bytes long.
 Data: <(c+&#232;            > 28 63 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021EE82B59B0, 16 bytes long.
 Data: < c+&#232;            > 00 63 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021EE82B55F0, 16 bytes long.
 Data: <&#216;b+&#232;            > D8 62 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021EE82B5F50, 16 bytes long.
 Data: <&#176;b+&#232;            > B0 62 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021EE82B57D0, 16 bytes long.
 Data: < b+&#232;            > 88 62 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021EE82B5BE0, 16 bytes long.
 Data: <`b+&#232;            > 60 62 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021EE82B5F00, 16 bytes long.
 Data: < F+&#232;            > 20 46 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021EE82B4620, 40 bytes long.
 Data: < _+&#232;    @S &#234;    > 00 5F 2B E8 1E 02 00 00 40 53 03 EA 1E 02 00 00 
{260} normal block at 0x0000021EE82B56E0, 16 bytes long.
 Data: <@b+&#232;            > 40 62 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021EE82B5690, 16 bytes long.
 Data: < b+&#232;            > 18 62 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021EE82B0B00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021EE82B5E10, 16 bytes long.
 Data: <&#240;a+&#232;            > F0 61 2B E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021EE82B61F0, 992 bytes long.
 Data: < ^+&#232;      +&#232;    > 10 5E 2B E8 1E 02 00 00 00 0B 2B E8 1E 02 00 00 
{92} normal block at 0x0000021EE82B12E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021EE82AD650, 16 bytes long.
 Data: <&#160;&#227;)&#232;            > A0 E3 29 E8 1E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021EE829E3A0, 40 bytes long.
 Data: <P&#214;*&#232;    &#224; +&#232;    > 50 D6 2A E8 1E 02 00 00 E0 12 2B E8 1E 02 00 00 
{69} normal block at 0x0000021EE82AD470, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021EE82ADC90, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021EE82ADCE0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021EE82AD380, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021EE82AD420, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021EE82AD970, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021EE82AD600, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021EE82AD830, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021EE82AD1A0, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021EE82AD1F0, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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