Task 38614400

Name HIF2A_2_A04_A40_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND6642_0
Workunit 31566764
Created 17 Apr 2026, 13:36:20 UTC
Sent 17 Apr 2026, 13:36:26 UTC
Report deadline 22 Apr 2026, 13:36:26 UTC
Received 17 Apr 2026, 16:52:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 3 hours 14 min 52 sec
CPU time 2 hours 33 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 489.68 MB
Peak swap size 9.54 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:37:43 (7924): wrapper (7.9.26016): starting
15:37:43 (7924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
15:37:46 (7924): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:37:46 (7924): 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\5\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\5\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
18:51:41 (7924): C:/Windows/system32/cmd.exe exited; CPU time 9189.312500
18:51:41 (7924): 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: 131560491 bytes.
Dumping objects ->
{3835247} normal block at 0x0000016B1CC65EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000016B1CC65DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000016B1CC65FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x0000016B1CC659B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000016B1CC65B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x0000016B1E9983C0, 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) : {3835158} normal block at 0x0000016B1CC5D590, 8 bytes long.
 Data: <    k   > 00 00 03 1D 6B 01 00 00 
{3833963} normal block at 0x0000016B1CC5D6D0, 8 bytes long.
 Data: < &#214;&#196; k   > 90 D6 C4 1C 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016B1CC51870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016B1CC4EE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000016B1CC65370, 16 bytes long.
 Data: <&#184;c&#198; k           > B8 63 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016B1CC65320, 16 bytes long.
 Data: < c&#198; k           > 90 63 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016B1CC61180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000016B1CC645B0, 16 bytes long.
 Data: <hc&#198; k           > 68 63 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016B1CC64B50, 16 bytes long.
 Data: <@c&#198; k           > 40 63 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016B1CC64560, 16 bytes long.
 Data: < c&#198; k           > 18 63 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016B1CC64970, 16 bytes long.
 Data: <&#240;b&#198; k           > F0 62 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016B1CC65CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000016B1CC64EC0, 16 bytes long.
 Data: <x &#197; k           > 78 13 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016B1CC606A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000016B1CC64FB0, 16 bytes long.
 Data: <P &#197; k           > 50 13 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016B1CC65190, 16 bytes long.
 Data: <( &#197; k           > 28 13 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016B1CC64510, 16 bytes long.
 Data: <  &#197; k           > 00 13 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016B1CC64DD0, 16 bytes long.
 Data: <&#216; &#197; k           > D8 12 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016B1CC64D80, 16 bytes long.
 Data: <&#176; &#197; k           > B0 12 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016B1CC647E0, 16 bytes long.
 Data: <  &#197; k           > 88 12 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016B1CC60A60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000016B1CC64BF0, 16 bytes long.
 Data: <` &#197; k           > 60 12 C5 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016B1CC51260, 320 bytes long.
 Data: <&#240;K&#198; k   ` &#198; k   > F0 4B C6 1C 6B 01 00 00 60 0A C6 1C 6B 01 00 00 
{277} normal block at 0x0000016B1CC65230, 16 bytes long.
 Data: <&#208;b&#198; k           > D0 62 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016B1CC64740, 16 bytes long.
 Data: <&#168;b&#198; k           > A8 62 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016B1CC60AC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000016B1CC64AB0, 16 bytes long.
 Data: < b&#198; k           > 80 62 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016B1CC60700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000016B1CC652D0, 16 bytes long.
 Data: <&#200;a&#198; k           > C8 61 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016B1CC646F0, 16 bytes long.
 Data: <&#160;a&#198; k           > A0 61 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016B1CC64920, 16 bytes long.
 Data: <xa&#198; k           > 78 61 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016B1CC648D0, 16 bytes long.
 Data: <Pa&#198; k           > 50 61 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016B1CC64790, 16 bytes long.
 Data: <(a&#198; k           > 28 61 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016B1CC64D30, 16 bytes long.
 Data: < a&#198; k           > 00 61 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016B1CC644C0, 16 bytes long.
 Data: < ^&#198; k           > 80 5E C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016B1CC65E80, 40 bytes long.
 Data: <&#192;D&#198; k   &#192;&#131;  k   > C0 44 C6 1C 6B 01 00 00 C0 83 99 1E 6B 01 00 00 
{263} normal block at 0x0000016B1CC65000, 16 bytes long.
 Data: <&#224;`&#198; k           > E0 60 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016B1CC65280, 16 bytes long.
 Data: <&#184;`&#198; k           > B8 60 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016B1CC60640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000016B1CC64600, 16 bytes long.
 Data: < `&#198; k           > 90 60 C6 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016B1CC66090, 992 bytes long.
 Data: < F&#198; k   @ &#198; k   > 00 46 C6 1C 6B 01 00 00 40 06 C6 1C 6B 01 00 00 
{95} normal block at 0x0000016B1CC607C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000016B1CC5DB30, 16 bytes long.
 Data: < &#198;&#196; k           > 00 C6 C4 1C 6B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016B1CC4C600, 40 bytes long.
 Data: <0&#219;&#197; k   &#192; &#198; k   > 30 DB C5 1C 6B 01 00 00 C0 07 C6 1C 6B 01 00 00 
{72} normal block at 0x0000016B1CC5D0E0, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016B1CC5DAE0, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016B1CC5D2C0, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016B1CC5CE10, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016B1CC5DA90, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016B1CC5D9A0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016B1CC5DA40, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016B1CC5D630, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016B1CC5D5E0, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016B1CC5D900, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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