Task 38623636

Name HIF2A_2_A37_A07_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND6572_0
Workunit 31574216
Created 21 Apr 2026, 18:31:02 UTC
Sent 21 Apr 2026, 18:31:08 UTC
Report deadline 26 Apr 2026, 18:31:08 UTC
Received 21 Apr 2026, 21:04:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 32 min 24 sec
CPU time 2 hours 32 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 408.50 MB
Peak swap size 3.42 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:32:22 (5636): wrapper (7.9.26016): starting
20:32:22 (5636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
20:32:23 (5636): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:32:23 (5636): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
23:03:43 (5636): C:/Windows/system32/cmd.exe exited; CPU time 9131.515625
23:03:43 (5636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 108438507 bytes.
Dumping objects ->
{3835241} normal block at 0x00000231206C1270, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x00000231206C12E0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x00000231206C1200, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x00000231206C15F0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x00000231206C1580, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000002312076C990, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x0000023120884A80, 160 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) : {3835152} normal block at 0x000002311EBD7830, 8 bytes long.
 Data: <  &#185; 1   > 00 00 B9 1E 31 02 00 00 
{3834548} normal block at 0x0000023120885260, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002311EBD76A0, 8 bytes long.
 Data: <&#224;Zl 1   > E0 5A 6C 20 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002311EBE20C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002311EBC6300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002311EBE3D30, 16 bytes long.
 Data: <hC&#190; 1           > 68 43 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002311EBE3BF0, 16 bytes long.
 Data: <@C&#190; 1           > 40 43 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002311EBDC310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002311EBE3CE0, 16 bytes long.
 Data: < C&#190; 1           > 18 43 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002311EBE36A0, 16 bytes long.
 Data: <&#240;B&#190; 1           > F0 42 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002311EBE3650, 16 bytes long.
 Data: <&#200;B&#190; 1           > C8 42 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002311EBE32E0, 16 bytes long.
 Data: <&#160;B&#190; 1           > A0 42 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002311EBDDC40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002311EBE35B0, 16 bytes long.
 Data: < b&#188; 1           > 98 62 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002311EBDC430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002311EBE3470, 16 bytes long.
 Data: <pb&#188; 1           > 70 62 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002311EBE3B50, 16 bytes long.
 Data: <Hb&#188; 1           > 48 62 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002311EBE3600, 16 bytes long.
 Data: < b&#188; 1           > 20 62 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002311EBE3AB0, 16 bytes long.
 Data: <&#248;a&#188; 1           > F8 61 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002311EBE3B00, 16 bytes long.
 Data: <&#208;a&#188; 1           > D0 61 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002311EBE38D0, 16 bytes long.
 Data: <&#168;a&#188; 1           > A8 61 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002311EBDC0D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002311EBE3970, 16 bytes long.
 Data: < a&#188; 1           > 80 61 BC 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002311EBC6180, 320 bytes long.
 Data: <p9&#190; 1   &#208;&#192;&#189; 1   > 70 39 BE 1E 31 02 00 00 D0 C0 BD 1E 31 02 00 00 
{271} normal block at 0x000002311EBE3C40, 16 bytes long.
 Data: < B&#190; 1           > 80 42 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002311EBE3290, 16 bytes long.
 Data: <XB&#190; 1           > 58 42 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002311EBDC370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002311EBE2FC0, 16 bytes long.
 Data: <0B&#190; 1           > 30 42 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002311EBDBEF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002311EBE3560, 16 bytes long.
 Data: <xA&#190; 1           > 78 41 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002311EBE3E20, 16 bytes long.
 Data: <PA&#190; 1           > 50 41 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002311EBE3830, 16 bytes long.
 Data: <(A&#190; 1           > 28 41 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002311EBE3A60, 16 bytes long.
 Data: < A&#190; 1           > 00 41 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002311EBE39C0, 16 bytes long.
 Data: <&#216;@&#190; 1           > D8 40 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002311EBE2ED0, 16 bytes long.
 Data: <&#176;@&#190; 1           > B0 40 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002311EBE3DD0, 16 bytes long.
 Data: < &#222;&#189; 1           > 00 DE BD 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002311EBDDE00, 40 bytes long.
 Data: <&#208;=&#190; 1    &#201;v 1   > D0 3D BE 1E 31 02 00 00 90 C9 76 20 31 02 00 00 
{257} normal block at 0x000002311EBE31A0, 16 bytes long.
 Data: < @&#190; 1           > 90 40 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002311EBE3510, 16 bytes long.
 Data: <h@&#190; 1           > 68 40 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002311EBDC730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002311EBE33D0, 16 bytes long.
 Data: <@@&#190; 1           > 40 40 BE 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002311EBE4040, 992 bytes long.
 Data: <&#208;3&#190; 1   0&#199;&#189; 1   > D0 33 BE 1E 31 02 00 00 30 C7 BD 1E 31 02 00 00 
{89} normal block at 0x000002311EBDBE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002311EBD7650, 16 bytes long.
 Data: <&#160;&#224;&#189; 1           > A0 E0 BD 1E 31 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002311EBDE0A0, 40 bytes long.
 Data: <Pv&#189; 1   0&#190;&#189; 1   > 50 76 BD 1E 31 02 00 00 30 BE BD 1E 31 02 00 00 
{66} normal block at 0x000002311EBD7010, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002311EBD7A10, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002311EBD6FC0, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002311EBD7740, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002311EBD7600, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002311EBD6F70, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002311EBD7560, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002311EBD70B0, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002311EBD7BF0, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002311EBD7510, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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