Task 38619009

Name HIF2A_2_A28_A06_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND4414_0
Workunit 31570419
Created 18 Apr 2026, 17:50:12 UTC
Sent 18 Apr 2026, 17:50:21 UTC
Report deadline 23 Apr 2026, 17:50:21 UTC
Received 19 Apr 2026, 3:13:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 2 hours 4 min 55 sec
CPU time 2 hours 4 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.64 MB
Peak swap size 9.53 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:09:48 (16872): wrapper (7.9.26016): starting
20:09:48 (16872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
20:09:49 (16872): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:49 (16872): 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 'D:\BOINCData\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 'D:\BOINCData\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
22:11:17 (16872): C:/Windows/system32/cmd.exe exited; CPU time 7495.718750
22:11:17 (16872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 93091149 bytes.
Dumping objects ->
{3835219} normal block at 0x00000172F9D459D0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x00000172FBAB2BD0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x00000172FBAB1F10, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x00000172FBAB2ED0, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x00000172FBAB2090, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x00000172F9D460D0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x00000172FBA7FC00, 102 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) : {3835130} normal block at 0x00000172F9D3E3F0, 8 bytes long.
 Data: <   &#250;r   > 00 00 16 FA 72 01 00 00 
{3834534} normal block at 0x00000172FBA7F520, 102 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 0x00000172F9D3E260, 8 bytes long.
 Data: <&#176;&#191;&#214;&#249;r   > B0 BF D6 F9 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000172F9D31FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000172F9D33070, 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 0x00000172F9D461E0, 16 bytes long.
 Data: <&#200;t&#212;&#249;r           > C8 74 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000172F9D462D0, 16 bytes long.
 Data: <&#160;t&#212;&#249;r           > A0 74 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000172F9D41930, 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 0x00000172F9D46B90, 16 bytes long.
 Data: <xt&#212;&#249;r           > 78 74 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000172F9D470E0, 16 bytes long.
 Data: <Pt&#212;&#249;r           > 50 74 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000172F9D46AA0, 16 bytes long.
 Data: <(t&#212;&#249;r           > 28 74 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000172F9D46910, 16 bytes long.
 Data: < t&#212;&#249;r           > 00 74 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000172F9D45AB0, 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 0x00000172F9D46F50, 16 bytes long.
 Data: <x &#211;&#249;r           > 78 14 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000172F9D41F90, 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 0x00000172F9D46960, 16 bytes long.
 Data: <P &#211;&#249;r           > 50 14 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000172F9D46CD0, 16 bytes long.
 Data: <( &#211;&#249;r           > 28 14 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000172F9D46FF0, 16 bytes long.
 Data: <  &#211;&#249;r           > 00 14 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000172F9D468C0, 16 bytes long.
 Data: <&#216; &#211;&#249;r           > D8 13 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000172F9D46F00, 16 bytes long.
 Data: <&#176; &#211;&#249;r           > B0 13 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000172F9D46870, 16 bytes long.
 Data: <  &#211;&#249;r           > 88 13 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000172F9D417B0, 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 0x00000172F9D46A00, 16 bytes long.
 Data: <` &#211;&#249;r           > 60 13 D3 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000172F9D31360, 320 bytes long.
 Data: < j&#212;&#249;r   &#176; &#212;&#249;r   > 00 6A D4 F9 72 01 00 00 B0 17 D4 F9 72 01 00 00 
{274} normal block at 0x00000172F9D467D0, 16 bytes long.
 Data: <&#224;s&#212;&#249;r           > E0 73 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000172F9D46820, 16 bytes long.
 Data: <&#184;s&#212;&#249;r           > B8 73 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000172F9D41C30, 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 0x00000172F9D46EB0, 16 bytes long.
 Data: < s&#212;&#249;r           > 90 73 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000172F9D421D0, 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 0x00000172F9D46320, 16 bytes long.
 Data: <&#216;r&#212;&#249;r           > D8 72 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000172F9D46730, 16 bytes long.
 Data: <&#176;r&#212;&#249;r           > B0 72 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000172F9D46550, 16 bytes long.
 Data: < r&#212;&#249;r           > 88 72 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000172F9D46D70, 16 bytes long.
 Data: <`r&#212;&#249;r           > 60 72 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000172F9D46DC0, 16 bytes long.
 Data: <8r&#212;&#249;r           > 38 72 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000172F9D46780, 16 bytes long.
 Data: < r&#212;&#249;r           > 10 72 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000172F9D466E0, 16 bytes long.
 Data: <p\&#212;&#249;r           > 70 5C D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000172F9D45C70, 40 bytes long.
 Data: <&#224;f&#212;&#249;r   &#208;`&#212;&#249;r   > E0 66 D4 F9 72 01 00 00 D0 60 D4 F9 72 01 00 00 
{260} normal block at 0x00000172F9D46FA0, 16 bytes long.
 Data: <&#240;q&#212;&#249;r           > F0 71 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000172F9D46280, 16 bytes long.
 Data: <&#200;q&#212;&#249;r           > C8 71 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000172F9D41810, 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 0x00000172F9D46500, 16 bytes long.
 Data: <&#160;q&#212;&#249;r           > A0 71 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000172F9D471A0, 992 bytes long.
 Data: < e&#212;&#249;r     &#212;&#249;r   > 00 65 D4 F9 72 01 00 00 10 18 D4 F9 72 01 00 00 
{92} normal block at 0x00000172F9D42050, 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 0x00000172F9D3DEF0, 16 bytes long.
 Data: <0 &#212;&#249;r           > 30 15 D4 F9 72 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000172F9D41530, 40 bytes long.
 Data: <&#240;&#222;&#211;&#249;r   P &#212;&#249;r   > F0 DE D3 F9 72 01 00 00 50 20 D4 F9 72 01 00 00 
{69} normal block at 0x00000172F9D3DEA0, 16 bytes long.
 Data: < &#234;f&#229;&#247;           > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000172F9D3EC60, 16 bytes long.
 Data: <@&#233;f&#229;&#247;           > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000172F9D3E850, 16 bytes long.
 Data: <&#248;Wc&#229;&#247;           > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000172F9D3E990, 16 bytes long.
 Data: <&#216;Wc&#229;&#247;           > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000172F9D3E210, 16 bytes long.
 Data: <P c&#229;&#247;           > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000172F9D3E670, 16 bytes long.
 Data: <0 c&#229;&#247;           > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000172F9D3E3A0, 16 bytes long.
 Data: <&#224; c&#229;&#247;           > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000172F9D3EDA0, 16 bytes long.
 Data: <  c&#229;&#247;           > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000172F9D3ECB0, 16 bytes long.
 Data: <p c&#229;&#247;           > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000172F9D3E080, 16 bytes long.
 Data: < &#192;a&#229;&#247;           > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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