Task 38618850

Name HIF2A_2_A03_A28_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND1580_0
Workunit 31570286
Created 18 Apr 2026, 16:19:23 UTC
Sent 18 Apr 2026, 16:19:39 UTC
Report deadline 23 Apr 2026, 16:19:39 UTC
Received 19 Apr 2026, 1:11:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 2 hours 4 min 39 sec
CPU time 2 hours 4 min 39 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 464.18 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:07:51 (2496): wrapper (7.9.26016): starting
18:07:51 (2496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
18:07:52 (2496): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:07:52 (2496): 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
20:09:09 (2496): C:/Windows/system32/cmd.exe exited; CPU time 7479.828125
20:09:09 (2496): 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: 93018133 bytes.
Dumping objects ->
{3835219} normal block at 0x0000026ED4C84A40, 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 0x0000026ED6A55D10, 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 0x0000026ED6A55710, 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 0x0000026ED6A55230, 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 0x0000026ED6A55590, 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 0x0000026ED4C849D0, 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 0x0000026ED6A1E730, 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 0x0000026ED4C7D3E0, 8 bytes long.
 Data: <   &#213;n   > 00 00 14 D5 6E 02 00 00 
{3834534} normal block at 0x0000026ED6A1E470, 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 0x0000026ED4C7D840, 8 bytes long.
 Data: <p&#214;&#198;&#212;n   > 70 D6 C6 D4 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026ED4C71460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026ED4C71AC0, 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 0x0000026ED4C85510, 16 bytes long.
 Data: <&#216;d&#200;&#212;n           > D8 64 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026ED4C85790, 16 bytes long.
 Data: <&#176;d&#200;&#212;n           > B0 64 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026ED4C80840, 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 0x0000026ED4C85D80, 16 bytes long.
 Data: < d&#200;&#212;n           > 88 64 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026ED4C854C0, 16 bytes long.
 Data: <`d&#200;&#212;n           > 60 64 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026ED4C85740, 16 bytes long.
 Data: <8d&#200;&#212;n           > 38 64 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026ED4C85380, 16 bytes long.
 Data: < d&#200;&#212;n           > 10 64 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026ED4C84B90, 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 0x0000026ED4C86140, 16 bytes long.
 Data: <&#168; &#199;&#212;n           > A8 06 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026ED4C80900, 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 0x0000026ED4C85AB0, 16 bytes long.
 Data: <  &#199;&#212;n           > 80 06 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026ED4C85970, 16 bytes long.
 Data: <X &#199;&#212;n           > 58 06 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026ED4C85F60, 16 bytes long.
 Data: <0 &#199;&#212;n           > 30 06 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026ED4C85560, 16 bytes long.
 Data: <  &#199;&#212;n           > 08 06 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026ED4C85E70, 16 bytes long.
 Data: <&#224; &#199;&#212;n           > E0 05 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026ED4C852E0, 16 bytes long.
 Data: <&#184; &#199;&#212;n           > B8 05 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026ED4C80A20, 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 0x0000026ED4C85A10, 16 bytes long.
 Data: <  &#199;&#212;n           > 90 05 C7 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026ED4C70590, 320 bytes long.
 Data: < Z&#200;&#212;n     &#200;&#212;n   > 10 5A C8 D4 6E 02 00 00 20 0A C8 D4 6E 02 00 00 
{274} normal block at 0x0000026ED4C85E20, 16 bytes long.
 Data: <&#240;c&#200;&#212;n           > F0 63 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026ED4C85290, 16 bytes long.
 Data: <&#200;c&#200;&#212;n           > C8 63 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026ED4C811A0, 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 0x0000026ED4C85470, 16 bytes long.
 Data: <&#160;c&#200;&#212;n           > A0 63 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026ED4C80D80, 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 0x0000026ED4C85330, 16 bytes long.
 Data: <&#232;b&#200;&#212;n           > E8 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026ED4C85D30, 16 bytes long.
 Data: <&#192;b&#200;&#212;n           > C0 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026ED4C860F0, 16 bytes long.
 Data: < b&#200;&#212;n           > 98 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026ED4C85420, 16 bytes long.
 Data: <pb&#200;&#212;n           > 70 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026ED4C85A60, 16 bytes long.
 Data: <Hb&#200;&#212;n           > 48 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026ED4C860A0, 16 bytes long.
 Data: < b&#200;&#212;n           > 20 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026ED4C85F10, 16 bytes long.
 Data: <0G&#200;&#212;n           > 30 47 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026ED4C84730, 40 bytes long.
 Data: < _&#200;&#212;n   &#208;I&#200;&#212;n   > 10 5F C8 D4 6E 02 00 00 D0 49 C8 D4 6E 02 00 00 
{260} normal block at 0x0000026ED4C85DD0, 16 bytes long.
 Data: < b&#200;&#212;n           > 00 62 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026ED4C85240, 16 bytes long.
 Data: <&#216;a&#200;&#212;n           > D8 61 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026ED4C80AE0, 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 0x0000026ED4C859C0, 16 bytes long.
 Data: <&#176;a&#200;&#212;n           > B0 61 C8 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026ED4C861B0, 992 bytes long.
 Data: <&#192;Y&#200;&#212;n   &#224; &#200;&#212;n   > C0 59 C8 D4 6E 02 00 00 E0 0A C8 D4 6E 02 00 00 
{92} normal block at 0x0000026ED4C80780, 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 0x0000026ED4C7DAC0, 16 bytes long.
 Data: < &#226;&#198;&#212;n           > 90 E2 C6 D4 6E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026ED4C6E290, 40 bytes long.
 Data: <&#192;&#218;&#199;&#212;n     &#200;&#212;n   > C0 DA C7 D4 6E 02 00 00 80 07 C8 D4 6E 02 00 00 
{69} normal block at 0x0000026ED4C7D700, 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 0x0000026ED4C7D5C0, 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 0x0000026ED4C7CEE0, 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 0x0000026ED4C7DE30, 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 0x0000026ED4C7DDE0, 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 0x0000026ED4C7D610, 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 0x0000026ED4C7D2F0, 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 0x0000026ED4C7D0C0, 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 0x0000026ED4C7DCF0, 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 0x0000026ED4C7D2A0, 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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