Task 38614833

Name hif2a_2_A28_A08_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND7043_0
Workunit 31567190
Created 17 Apr 2026, 13:44:49 UTC
Sent 17 Apr 2026, 13:53:42 UTC
Report deadline 22 Apr 2026, 13:53:42 UTC
Received 17 Apr 2026, 21:56:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 3 hours 3 min 26 sec
CPU time 3 hours 3 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.45 MB
Peak swap size 12.54 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
20:52:45 (13496): wrapper (7.9.26016): starting
20:52:45 (13496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
20:52:46 (13496): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:52:46 (13496): 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\32\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\32\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
23:54:50 (13496): C:/Windows/system32/cmd.exe exited; CPU time 10990.250000
23:54:50 (13496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 149013031 bytes.
Dumping objects ->
{3835652} normal block at 0x000002E118D46F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000002E118D46790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x000002E118D46560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x000002E118D463A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x000002E118D46640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x000002E11AA3D5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000002E118D192A0, 200 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) : {3835563} normal block at 0x000002E118D16100, 8 bytes long.
 Data: <  w &#225;   > 00 00 77 1A E1 02 00 00 
{3834735} normal block at 0x000002E118D182B0, 200 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 0x000002E118D15F70, 8 bytes long.
 Data: < &#190;&#174; &#225;   > 20 BE AE 1A E1 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002E118D21DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E118D05B30, 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 0x000002E118D22D20, 16 bytes long.
 Data: <&#200;>&#210; &#225;           > C8 3E D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002E118D238B0, 16 bytes long.
 Data: <&#160;>&#210; &#225;           > A0 3E D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E118D16D50, 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 0x000002E118D23130, 16 bytes long.
 Data: <x>&#210; &#225;           > 78 3E D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E118D23540, 16 bytes long.
 Data: <P>&#210; &#225;           > 50 3E D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E118D22D70, 16 bytes long.
 Data: <(>&#210; &#225;           > 28 3E D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E118D230E0, 16 bytes long.
 Data: < >&#210; &#225;           > 00 3E D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E118D1B330, 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 0x000002E118D23770, 16 bytes long.
 Data: <&#200;Z&#208; &#225;           > C8 5A D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002E118D17470, 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 0x000002E118D22CD0, 16 bytes long.
 Data: <&#160;Z&#208; &#225;           > A0 5A D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E118D233B0, 16 bytes long.
 Data: <xZ&#208; &#225;           > 78 5A D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E118D23720, 16 bytes long.
 Data: <PZ&#208; &#225;           > 50 5A D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E118D22F50, 16 bytes long.
 Data: <(Z&#208; &#225;           > 28 5A D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E118D23810, 16 bytes long.
 Data: < Z&#208; &#225;           > 00 5A D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002E118D23590, 16 bytes long.
 Data: <&#216;Y&#208; &#225;           > D8 59 D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E118D16CF0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002E118D236D0, 16 bytes long.
 Data: <&#176;Y&#208; &#225;           > B0 59 D0 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E118D059B0, 320 bytes long.
 Data: <&#208;6&#210; &#225;   &#240;l&#209; &#225;   > D0 36 D2 18 E1 02 00 00 F0 6C D1 18 E1 02 00 00 
{268} normal block at 0x000002E118D23040, 16 bytes long.
 Data: <&#224;=&#210; &#225;           > E0 3D D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E118D23360, 16 bytes long.
 Data: <&#184;=&#210; &#225;           > B8 3D D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E118D17410, 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 0x000002E118D239A0, 16 bytes long.
 Data: < =&#210; &#225;           > 90 3D D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E118D17350, 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 0x000002E118D23310, 16 bytes long.
 Data: <&#216;<&#210; &#225;           > D8 3C D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E118D23090, 16 bytes long.
 Data: <&#176;<&#210; &#225;           > B0 3C D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E118D23A40, 16 bytes long.
 Data: < <&#210; &#225;           > 88 3C D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E118D237C0, 16 bytes long.
 Data: <`<&#210; &#225;           > 60 3C D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E118D22E10, 16 bytes long.
 Data: <8<&#210; &#225;           > 38 3C D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E118D23270, 16 bytes long.
 Data: < <&#210; &#225;           > 10 3C D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002E118D23450, 16 bytes long.
 Data: < &#180;&#209; &#225;           > 80 B4 D1 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E118D1B480, 40 bytes long.
 Data: <P4&#210; &#225;   &#192;&#213;&#163; &#225;   > 50 34 D2 18 E1 02 00 00 C0 D5 A3 1A E1 02 00 00 
{254} normal block at 0x000002E118D23680, 16 bytes long.
 Data: <&#240;;&#210; &#225;           > F0 3B D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002E118D22C30, 16 bytes long.
 Data: <&#200;;&#210; &#225;           > C8 3B D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002E118D16BD0, 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 0x000002E118D239F0, 16 bytes long.
 Data: <&#160;;&#210; &#225;           > A0 3B D2 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002E118D23BA0, 992 bytes long.
 Data: <&#240;9&#210; &#225;   &#208;k&#209; &#225;   > F0 39 D2 18 E1 02 00 00 D0 6B D1 18 E1 02 00 00 
{86} normal block at 0x000002E118D16930, 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 0x000002E118D15F20, 16 bytes long.
 Data: <&#192; &#209; &#225;           > C0 B2 D1 18 E1 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002E118D1B2C0, 40 bytes long.
 Data: < _&#209; &#225;   0i&#209; &#225;   > 20 5F D1 18 E1 02 00 00 30 69 D1 18 E1 02 00 00 
{63} normal block at 0x000002E118D157A0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E118D15930, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E118D15ED0, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E118D15C00, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E118D15E80, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E118D156B0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002E118D15BB0, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002E118D15C50, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002E118D161F0, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002E118D15DE0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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