Task 38619160

Name hif2a_2_A28_A34_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND6769_0
Workunit 31570558
Created 18 Apr 2026, 19:18:20 UTC
Sent 18 Apr 2026, 19:18:29 UTC
Report deadline 23 Apr 2026, 19:18:29 UTC
Received 19 Apr 2026, 3:49:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 4 hours 22 min 21 sec
CPU time 3 hours 47 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.60 MB
Peak swap size 12.56 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:18:06 (5692): wrapper (7.9.26016): starting
18:18:06 (5692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
18:18:07 (5692): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:18:07 (5692): 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\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:\ProgramData\BOINC\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
22:39:49 (5692): C:/Windows/system32/cmd.exe exited; CPU time 13656.390625
22:39:49 (5692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 184311169 bytes.
Dumping objects ->
{3835567} normal block at 0x00000196C17E31B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000196C17E3140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000196C17E3060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000196C17E2E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000196C17E3300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000196C3558D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000196C17E3700, 235 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) : {3835478} normal block at 0x00000196C17DD1D0, 8 bytes long.
 Data: <  y&#193;&#150;   > 00 00 79 C1 96 01 00 00 
{3834701} normal block at 0x00000196C17E35D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000196C17DD860, 8 bytes long.
 Data: <&#208;#[&#195;&#150;   > D0 23 5B C3 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000196C17D07E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000196C17D21F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000196C17E47F0, 16 bytes long.
 Data: <&#200;P~&#193;&#150;           > C8 50 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000196C17E47A0, 16 bytes long.
 Data: <&#160;P~&#193;&#150;           > A0 50 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000196C17E0D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000196C17E3E90, 16 bytes long.
 Data: <xP~&#193;&#150;           > 78 50 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000196C17E44D0, 16 bytes long.
 Data: <PP~&#193;&#150;           > 50 50 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000196C17E4480, 16 bytes long.
 Data: <(P~&#193;&#150;           > 28 50 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000196C17E4750, 16 bytes long.
 Data: < P~&#193;&#150;           > 00 50 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000196C17D57C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000196C17E4610, 16 bytes long.
 Data: <H&#252;|&#193;&#150;           > 48 FC 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000196C17E0B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000196C17E4570, 16 bytes long.
 Data: < &#252;|&#193;&#150;           > 20 FC 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000196C17E3C10, 16 bytes long.
 Data: <&#248;&#251;|&#193;&#150;           > F8 FB 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000196C17E3A30, 16 bytes long.
 Data: <&#208;&#251;|&#193;&#150;           > D0 FB 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000196C17E4930, 16 bytes long.
 Data: <&#168;&#251;|&#193;&#150;           > A8 FB 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000196C17E4700, 16 bytes long.
 Data: < &#251;|&#193;&#150;           > 80 FB 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000196C17E4020, 16 bytes long.
 Data: <X&#251;|&#193;&#150;           > 58 FB 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000196C17E0890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000196C17E3B70, 16 bytes long.
 Data: <0&#251;|&#193;&#150;           > 30 FB 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000196C17CFB30, 320 bytes long.
 Data: <p;~&#193;&#150;     ~&#193;&#150;   > 70 3B 7E C1 96 01 00 00 90 08 7E C1 96 01 00 00 
{272} normal block at 0x00000196C17E3DF0, 16 bytes long.
 Data: <&#224;O~&#193;&#150;           > E0 4F 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000196C17E4660, 16 bytes long.
 Data: <&#184;O~&#193;&#150;           > B8 4F 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000196C17E12B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000196C17E3DA0, 16 bytes long.
 Data: < O~&#193;&#150;           > 90 4F 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000196C17E0FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000196C17E4430, 16 bytes long.
 Data: <&#216;N~&#193;&#150;           > D8 4E 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000196C17E3A80, 16 bytes long.
 Data: <&#176;N~&#193;&#150;           > B0 4E 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000196C17E4110, 16 bytes long.
 Data: < N~&#193;&#150;           > 88 4E 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000196C17E46B0, 16 bytes long.
 Data: <`N~&#193;&#150;           > 60 4E 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000196C17E3FD0, 16 bytes long.
 Data: <8N~&#193;&#150;           > 38 4E 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000196C17E4520, 16 bytes long.
 Data: < N~&#193;&#150;           > 10 4E 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000196C17E3D50, 16 bytes long.
 Data: < &#196;|&#193;&#150;           > 20 C4 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000196C17CC420, 40 bytes long.
 Data: <P=~&#193;&#150;     U&#195;&#150;   > 50 3D 7E C1 96 01 00 00 80 8D 55 C3 96 01 00 00 
{258} normal block at 0x00000196C17E3D00, 16 bytes long.
 Data: <&#240;M~&#193;&#150;           > F0 4D 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000196C17E43E0, 16 bytes long.
 Data: <&#200;M~&#193;&#150;           > C8 4D 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000196C17E0A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000196C17E4070, 16 bytes long.
 Data: <&#160;M~&#193;&#150;           > A0 4D 7E C1 96 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000196C17E4DA0, 992 bytes long.
 Data: <p@~&#193;&#150;   p ~&#193;&#150;   > 70 40 7E C1 96 01 00 00 70 0A 7E C1 96 01 00 00 
{90} normal block at 0x00000196C17E0F50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000196C17DDBD0, 16 bytes long.
 Data: <&#160;&#174;|&#193;&#150;           > A0 AE 7C C1 96 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000196C17CAEA0, 40 bytes long.
 Data: <&#208;&#219;}&#193;&#150;   P ~&#193;&#150;   > D0 DB 7D C1 96 01 00 00 50 0F 7E C1 96 01 00 00 
{67} normal block at 0x00000196C17DDDB0, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000196C17DCFF0, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000196C17DD770, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000196C17DD950, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000196C17DD450, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000196C17DDB80, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000196C17DD180, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000196C17DD0E0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000196C17DD360, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000196C17DDE50, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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