Task 38620634

Name hif2a_2_A29_A37_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1970_0
Workunit 31571769
Created 19 Apr 2026, 10:37:22 UTC
Sent 19 Apr 2026, 10:37:26 UTC
Report deadline 24 Apr 2026, 10:37:26 UTC
Received 20 Apr 2026, 9:43:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 1 hours 45 min 53 sec
CPU time 1 hours 45 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.32 MB
Peak swap size 5.04 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:19:25 (15276): wrapper (7.9.26016): starting
11:19:25 (15276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A37_0.pdb
QB_A29_A37_0.xml
QB_A29_A37.inpcrd
QB_A29_A37_input.yaml
QB_A29_A37.pdb
QB_A29_A37.prmtop
QB_A29_A37_sys.xml
run.bat
run.sh
11:19:26 (15276): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:19:26 (15276): 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\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 'C:\ProgramData\BOINC\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
13:10:08 (15276): C:/Windows/system32/cmd.exe exited; CPU time 6353.203125
13:10:08 (15276): 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: 128409517 bytes.
Dumping objects ->
{3835576} normal block at 0x00000151BC45ADC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000151BC45B060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x00000151BC435C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x00000151BC435A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x00000151BC435970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x00000151BE17B680, 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) : {3835488} normal block at 0x00000151BC42E570, 8 bytes long.
 Data: <  &#139;&#188;Q   > 00 00 8B BC 51 01 00 00 
{3833961} normal block at 0x00000151BC42E520, 8 bytes long.
 Data: <&#208;&#219;A&#188;Q   > D0 DB 41 BC 51 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000151BC420E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000151BC4226B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000151BC436440, 16 bytes long.
 Data: < tC&#188;Q           > 08 74 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000151BC436990, 16 bytes long.
 Data: <&#224;sC&#188;Q           > E0 73 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000151BC430430, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000151BC436940, 16 bytes long.
 Data: <&#184;sC&#188;Q           > B8 73 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000151BC436A30, 16 bytes long.
 Data: < sC&#188;Q           > 90 73 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000151BC436E40, 16 bytes long.
 Data: <hsC&#188;Q           > 68 73 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000151BC4368F0, 16 bytes long.
 Data: <@sC&#188;Q           > 40 73 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000151BC435AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000151BC4365D0, 16 bytes long.
 Data: <&#248;&#246;A&#188;Q           > F8 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000151BC430370, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000151BC436710, 16 bytes long.
 Data: <&#208;&#246;A&#188;Q           > D0 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000151BC436300, 16 bytes long.
 Data: <&#168;&#246;A&#188;Q           > A8 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000151BC436C10, 16 bytes long.
 Data: < &#246;A&#188;Q           > 80 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000151BC4369E0, 16 bytes long.
 Data: <X&#246;A&#188;Q           > 58 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000151BC4362B0, 16 bytes long.
 Data: <0&#246;A&#188;Q           > 30 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000151BC4364E0, 16 bytes long.
 Data: < &#246;A&#188;Q           > 08 F6 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000151BC42FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000151BC436260, 16 bytes long.
 Data: <&#224;&#245;A&#188;Q           > E0 F5 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000151BC41F5E0, 320 bytes long.
 Data: <`bC&#188;Q    &#253;B&#188;Q   > 60 62 43 BC 51 01 00 00 10 FD 42 BC 51 01 00 00 
{276} normal block at 0x00000151BC436580, 16 bytes long.
 Data: < sC&#188;Q           > 20 73 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000151BC4361C0, 16 bytes long.
 Data: <&#248;rC&#188;Q           > F8 72 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000151BC430250, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000151BC437020, 16 bytes long.
 Data: <&#208;rC&#188;Q           > D0 72 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000151BC42FF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000151BC436D00, 16 bytes long.
 Data: < rC&#188;Q           > 18 72 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000151BC436170, 16 bytes long.
 Data: <&#240;qC&#188;Q           > F0 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000151BC436760, 16 bytes long.
 Data: <&#200;qC&#188;Q           > C8 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000151BC4368A0, 16 bytes long.
 Data: <&#160;qC&#188;Q           > A0 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000151BC437070, 16 bytes long.
 Data: <xqC&#188;Q           > 78 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000151BC436EE0, 16 bytes long.
 Data: <PqC&#188;Q           > 50 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000151BC436350, 16 bytes long.
 Data: <&#240;UC&#188;Q           > F0 55 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000151BC4355F0, 40 bytes long.
 Data: <PcC&#188;Q    &#182; &#190;Q   > 50 63 43 BC 51 01 00 00 80 B6 17 BE 51 01 00 00 
{262} normal block at 0x00000151BC436120, 16 bytes long.
 Data: <0qC&#188;Q           > 30 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000151BC436B20, 16 bytes long.
 Data: < qC&#188;Q           > 08 71 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000151BC4302B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000151BC4367B0, 16 bytes long.
 Data: <&#224;pC&#188;Q           > E0 70 43 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000151BC4370E0, 992 bytes long.
 Data: <&#176;gC&#188;Q   &#176; C&#188;Q   > B0 67 43 BC 51 01 00 00 B0 02 43 BC 51 01 00 00 
{94} normal block at 0x00000151BC430190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000151BC42DA30, 16 bytes long.
 Data: <p&#197;A&#188;Q           > 70 C5 41 BC 51 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000151BC41C570, 40 bytes long.
 Data: <0&#218;B&#188;Q     C&#188;Q   > 30 DA 42 BC 51 01 00 00 90 01 43 BC 51 01 00 00 
{71} normal block at 0x00000151BC42DDA0, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 20 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000151BC42E160, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 20 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000151BC42DDF0, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000151BC42DC10, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000151BC42E0C0, 16 bytes long.
 Data: <P  R&#247;           > 50 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000151BC42E480, 16 bytes long.
 Data: <0  R&#247;           > 30 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000151BC42D9E0, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000151BC42DB20, 16 bytes long.
 Data: <   R&#247;           > 10 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000151BC42E070, 16 bytes long.
 Data: <p  R&#247;           > 70 04 1D 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000151BC42E020, 16 bytes long.
 Data: < &#192; R&#247;           > 18 C0 1B 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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