Task 38614936

Name HIF2A_2_A03_A34_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND5209_1
Workunit 31566747
Created 17 Apr 2026, 14:16:23 UTC
Sent 17 Apr 2026, 14:16:34 UTC
Report deadline 22 Apr 2026, 14:16:34 UTC
Received 17 Apr 2026, 16:40:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 2 hours 23 min 49 sec
CPU time 2 hours 23 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,776.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 406.34 MB
Peak swap size 6.58 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:20:39 (17400): wrapper (7.9.26016): starting
16:20:39 (17400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
16:20:40 (17400): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:20:40 (17400): 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.
tar: run.log: file changed as we read it
18:39:59 (17400): C:/Windows/system32/cmd.exe exited; CPU time 8635.156250
18:39:59 (17400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 109396761 bytes.
Dumping objects ->
{3835214} normal block at 0x00000214A2291410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000214A2290BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x00000214A22913A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835181} normal block at 0x00000214A2291480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x00000214A2291640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835139} normal block at 0x00000214A234B600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835128} normal block at 0x00000214A091F910, 140 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) : {3835125} normal block at 0x00000214A08A7CA0, 8 bytes long.
 Data: <  &#135;&#160;    > 00 00 87 A0 14 02 00 00 
{3834527} normal block at 0x00000214A091F500, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000214A08A8010, 8 bytes long.
 Data: < &#195; &#160;    > 00 C3 90 A0 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000214A08B0CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214A089A990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000214A08B2750, 16 bytes long.
 Data: <&#168;4&#139;&#160;            > A8 34 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214A08B1DF0, 16 bytes long.
 Data: < 4&#139;&#160;            > 80 34 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214A08AD4F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000214A08B1E40, 16 bytes long.
 Data: <X4&#139;&#160;            > 58 34 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000214A08B2570, 16 bytes long.
 Data: <04&#139;&#160;            > 30 34 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214A08B2430, 16 bytes long.
 Data: < 4&#139;&#160;            > 08 34 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214A08B26B0, 16 bytes long.
 Data: <&#224;3&#139;&#160;            > E0 33 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214A08AC0B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000214A08B27A0, 16 bytes long.
 Data: <&#184;&#208;&#138;&#160;            > B8 D0 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214A08ADD30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000214A08B1E90, 16 bytes long.
 Data: < &#208;&#138;&#160;            > 90 D0 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214A08B23E0, 16 bytes long.
 Data: <h&#208;&#138;&#160;            > 68 D0 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214A08B2480, 16 bytes long.
 Data: <@&#208;&#138;&#160;            > 40 D0 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214A08B2AC0, 16 bytes long.
 Data: < &#208;&#138;&#160;            > 18 D0 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214A08B28E0, 16 bytes long.
 Data: <&#240;&#207;&#138;&#160;            > F0 CF 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214A08B2390, 16 bytes long.
 Data: <&#200;&#207;&#138;&#160;            > C8 CF 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214A08AD430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000214A08B1DA0, 16 bytes long.
 Data: <&#160;&#207;&#138;&#160;            > A0 CF 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214A08ACFA0, 320 bytes long.
 Data: <&#160; &#139;&#160;    0&#212;&#138;&#160;    > A0 1D 8B A0 14 02 00 00 30 D4 8A A0 14 02 00 00 
{268} normal block at 0x00000214A08B22A0, 16 bytes long.
 Data: <&#192;3&#139;&#160;            > C0 33 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214A08B2160, 16 bytes long.
 Data: < 3&#139;&#160;            > 98 33 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214A08AD8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000214A08B2660, 16 bytes long.
 Data: <p3&#139;&#160;            > 70 33 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000214A08AE030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000214A08B2110, 16 bytes long.
 Data: <&#184;2&#139;&#160;            > B8 32 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214A08B1D00, 16 bytes long.
 Data: < 2&#139;&#160;            > 90 32 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214A08B2A70, 16 bytes long.
 Data: <h2&#139;&#160;            > 68 32 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214A08B2200, 16 bytes long.
 Data: <@2&#139;&#160;            > 40 32 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214A08B2610, 16 bytes long.
 Data: < 2&#139;&#160;            > 18 32 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214A08B2520, 16 bytes long.
 Data: <&#240;1&#139;&#160;            > F0 31 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000214A08B2700, 16 bytes long.
 Data: <0&#196;&#138;&#160;            > 30 C4 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000214A08AC430, 40 bytes long.
 Data: < '&#139;&#160;     &#182;4&#162;    > 00 27 8B A0 14 02 00 00 00 B6 34 A2 14 02 00 00 
{254} normal block at 0x00000214A08B1D50, 16 bytes long.
 Data: <&#208;1&#139;&#160;            > D0 31 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000214A08B2250, 16 bytes long.
 Data: <&#168;1&#139;&#160;            > A8 31 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000214A08AD370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000214A08B1C10, 16 bytes long.
 Data: < 1&#139;&#160;            > 80 31 8B A0 14 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000214A08B3180, 992 bytes long.
 Data: <  &#139;&#160;    p&#211;&#138;&#160;    > 10 1C 8B A0 14 02 00 00 70 D3 8A A0 14 02 00 00 
{86} normal block at 0x00000214A08AD550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000214A08A7660, 16 bytes long.
 Data: <&#240;&#190;&#138;&#160;            > F0 BE 8A A0 14 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000214A08ABEF0, 40 bytes long.
 Data: <`v&#138;&#160;    P&#213;&#138;&#160;    > 60 76 8A A0 14 02 00 00 50 D5 8A A0 14 02 00 00 
{63} normal block at 0x00000214A08A7B10, 16 bytes long.
 Data: < &#234; &#179;&#246;           > 80 EA 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214A08A7610, 16 bytes long.
 Data: <@&#233; &#179;&#246;           > 40 E9 80 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214A08A7E30, 16 bytes long.
 Data: <&#248;W}&#179;&#246;           > F8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214A08A7A20, 16 bytes long.
 Data: <&#216;W}&#179;&#246;           > D8 57 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000214A08A7570, 16 bytes long.
 Data: <P }&#179;&#246;           > 50 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000214A08A77F0, 16 bytes long.
 Data: <0 }&#179;&#246;           > 30 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000214A08A79D0, 16 bytes long.
 Data: <&#224; }&#179;&#246;           > E0 02 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000214A08A7CF0, 16 bytes long.
 Data: <  }&#179;&#246;           > 10 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000214A08A8060, 16 bytes long.
 Data: <p }&#179;&#246;           > 70 04 7D B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000214A08A7C50, 16 bytes long.
 Data: < &#192;{&#179;&#246;           > 18 C0 7B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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