Task 38618936

Name HIF2A_2_A32_A13_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4377_0
Workunit 31570356
Created 18 Apr 2026, 17:10:18 UTC
Sent 18 Apr 2026, 17:10:40 UTC
Report deadline 23 Apr 2026, 17:10:40 UTC
Received 18 Apr 2026, 21:11:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 533156
Run time 3 hours 58 min 4 sec
CPU time 2 hours 19 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,033.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.65 MB
Peak swap size 7.91 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:13:15 (22512): wrapper (7.9.26016): starting
18:13:15 (22512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
18:13:16 (22512): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:13:16 (22512): 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\9\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\9\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
22:10:15 (22512): C:/Windows/system32/cmd.exe exited; CPU time 8392.781250
22:10:15 (22512): called boinc_finish(0)
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: 342267549 bytes.
Dumping objects ->
{3835268} normal block at 0x0000012F8900D290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000012F8900CAB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000012F8900CA40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x0000012F8900D0D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000012F8900CB20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000012F8C5E5D60, 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) : {3835180} normal block at 0x0000012F89004BE0, 8 bytes long.
 Data: <  &#170;&#138;/   > 00 00 AA 8A 2F 01 00 00 
{3833965} normal block at 0x0000012F89004C80, 8 bytes long.
 Data: <p&#196;&#254; /   > 70 C4 FE 88 2F 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000012F88FEF3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000012F89003540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000012F8900A520, 16 bytes long.
 Data: <X&#151; &#137;/           > 58 97 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012F89009EE0, 16 bytes long.
 Data: <0&#151; &#137;/           > 30 97 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012F89003860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000012F89009AD0, 16 bytes long.
 Data: < &#151; &#137;/           > 08 97 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012F89009D50, 16 bytes long.
 Data: <&#224;&#150; &#137;/           > E0 96 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012F8900A4D0, 16 bytes long.
 Data: <&#184;&#150; &#137;/           > B8 96 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012F8900A110, 16 bytes long.
 Data: < &#150; &#137;/           > 90 96 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012F89002160, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000012F8900A020, 16 bytes long.
 Data: <&#216;4 &#137;/           > D8 34 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012F890037A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000012F8900A430, 16 bytes long.
 Data: <&#176;4 &#137;/           > B0 34 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012F8900A750, 16 bytes long.
 Data: < 4 &#137;/           > 88 34 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012F89009B70, 16 bytes long.
 Data: <`4 &#137;/           > 60 34 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012F8900A390, 16 bytes long.
 Data: <84 &#137;/           > 38 34 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012F89009C60, 16 bytes long.
 Data: < 4 &#137;/           > 10 34 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012F8900A6B0, 16 bytes long.
 Data: <&#232;3 &#137;/           > E8 33 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012F89004580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000012F8900A570, 16 bytes long.
 Data: <&#192;3 &#137;/           > C0 33 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012F890033C0, 320 bytes long.
 Data: <p&#165; &#137;/    E &#137;/   > 70 A5 00 89 2F 01 00 00 80 45 00 89 2F 01 00 00 
{278} normal block at 0x0000012F8900A610, 16 bytes long.
 Data: <p&#150; &#137;/           > 70 96 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012F8900A5C0, 16 bytes long.
 Data: <H&#150; &#137;/           > 48 96 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012F89003A40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000012F8900A700, 16 bytes long.
 Data: < &#150; &#137;/           > 20 96 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012F89003740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000012F8900A1B0, 16 bytes long.
 Data: <h&#149; &#137;/           > 68 95 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012F89009A30, 16 bytes long.
 Data: <@&#149; &#137;/           > 40 95 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012F8900A070, 16 bytes long.
 Data: < &#149; &#137;/           > 18 95 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012F8900A3E0, 16 bytes long.
 Data: <&#240;&#148; &#137;/           > F0 94 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012F89004EB0, 16 bytes long.
 Data: <&#200;&#148; &#137;/           > C8 94 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012F89004DC0, 16 bytes long.
 Data: <&#160;&#148; &#137;/           > A0 94 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012F89004B40, 16 bytes long.
 Data: <   &#137;/           > 00 1D 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012F89001D00, 40 bytes long.
 Data: <@K &#137;/   `]^&#140;/   > 40 4B 00 89 2F 01 00 00 60 5D 5E 8C 2F 01 00 00 
{264} normal block at 0x0000012F89004A50, 16 bytes long.
 Data: < &#148; &#137;/           > 80 94 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012F890054A0, 16 bytes long.
 Data: <X&#148; &#137;/           > 58 94 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012F89004400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000012F89005450, 16 bytes long.
 Data: <0&#148; &#137;/           > 30 94 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012F89009430, 992 bytes long.
 Data: <PT &#137;/    D &#137;/   > 50 54 00 89 2F 01 00 00 00 44 00 89 2F 01 00 00 
{96} normal block at 0x0000012F890044C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000012F89004AF0, 16 bytes long.
 Data: <&#240;  &#137;/           > F0 20 00 89 2F 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000012F890020F0, 40 bytes long.
 Data: <&#240;J &#137;/   &#192;D &#137;/   > F0 4A 00 89 2F 01 00 00 C0 44 00 89 2F 01 00 00 
{73} normal block at 0x0000012F890049B0, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000012F89004D70, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000012F89004690, 16 bytes long.
 Data: <&#248;W C&#246;           > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012F89004D20, 16 bytes long.
 Data: <&#216;W C&#246;           > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012F89004F00, 16 bytes long.
 Data: <P  C&#246;           > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012F89005040, 16 bytes long.
 Data: <0  C&#246;           > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012F89005270, 16 bytes long.
 Data: <&#224;  C&#246;           > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012F890050E0, 16 bytes long.
 Data: <   C&#246;           > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012F89004FF0, 16 bytes long.
 Data: <p  C&#246;           > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012F89004780, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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