Task 38620424

Name hif2a_A27_A19_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND1452_2
Workunit 31560463
Created 19 Apr 2026, 8:27:16 UTC
Sent 19 Apr 2026, 8:27:20 UTC
Report deadline 24 Apr 2026, 8:27:20 UTC
Received 19 Apr 2026, 11:11:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 2 hours 43 min 56 sec
CPU time 2 hours 1 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,818.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 472.84 MB
Peak swap size 6.51 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:28:28 (7160): wrapper (7.9.26016): starting
04:28:28 (7160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
04:28:30 (7160): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:28:30 (7160): 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
07:11:20 (7160): C:/Windows/system32/cmd.exe exited; CPU time 7302.437500
07:11:20 (7160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 131590485 bytes.
Dumping objects ->
{3835268} normal block at 0x0000024255613A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000242556139C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000024255613950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x00000242556138E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000024255613870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x00000242573E7220, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000024255601F30, 255 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) : {3835179} normal block at 0x000002425560D690, 8 bytes long.
 Data: <  &#178;UB   > 00 00 B2 55 42 02 00 00 
{3834570} normal block at 0x0000024255601A30, 255 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 0x000002425560D1E0, 8 bytes long.
 Data: <@&#213;_UB   > 40 D5 5F 55 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024255601DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000242555FE930, 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 0x0000024255614C10, 16 bytes long.
 Data: <XTaUB           > 58 54 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000242556148A0, 16 bytes long.
 Data: <0TaUB           > 30 54 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024255610A70, 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 0x0000024255614BC0, 16 bytes long.
 Data: < TaUB           > 08 54 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000242556150C0, 16 bytes long.
 Data: <&#224;SaUB           > E0 53 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024255614AD0, 16 bytes long.
 Data: <&#184;SaUB           > B8 53 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024255614DF0, 16 bytes long.
 Data: < SaUB           > 90 53 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024255613720, 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 0x0000024255614B70, 16 bytes long.
 Data: < &#255;_UB           > 88 FF 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024255610D10, 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 0x0000024255614E40, 16 bytes long.
 Data: <`&#255;_UB           > 60 FF 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024255615070, 16 bytes long.
 Data: <8&#255;_UB           > 38 FF 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000242556147B0, 16 bytes long.
 Data: < &#255;_UB           > 10 FF 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024255614260, 16 bytes long.
 Data: <&#232;&#254;_UB           > E8 FE 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000242556148F0, 16 bytes long.
 Data: <&#192;&#254;_UB           > C0 FE 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024255614620, 16 bytes long.
 Data: < &#254;_UB           > 98 FE 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024255610050, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x0000024255614EE0, 16 bytes long.
 Data: <p&#254;_UB           > 70 FE 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000242555FFE70, 320 bytes long.
 Data: <&#224;NaUB   P aUB   > E0 4E 61 55 42 02 00 00 50 00 61 55 42 02 00 00 
{271} normal block at 0x0000024255614490, 16 bytes long.
 Data: <pSaUB           > 70 53 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024255614A80, 16 bytes long.
 Data: <HSaUB           > 48 53 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024255610410, 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 0x0000024255615020, 16 bytes long.
 Data: < SaUB           > 20 53 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000242556107D0, 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 0x00000242556145D0, 16 bytes long.
 Data: <hRaUB           > 68 52 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024255614A30, 16 bytes long.
 Data: <@RaUB           > 40 52 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024255614760, 16 bytes long.
 Data: < RaUB           > 18 52 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024255614FD0, 16 bytes long.
 Data: <&#240;QaUB           > F0 51 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024255614850, 16 bytes long.
 Data: <&#200;QaUB           > C8 51 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024255614440, 16 bytes long.
 Data: <&#160;QaUB           > A0 51 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024255614CB0, 16 bytes long.
 Data: < 8aUB           > 00 38 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024255613800, 40 bytes long.
 Data: <&#176;LaUB    r>WB   > B0 4C 61 55 42 02 00 00 20 72 3E 57 42 02 00 00 
{257} normal block at 0x0000024255614F80, 16 bytes long.
 Data: < QaUB           > 80 51 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024255614670, 16 bytes long.
 Data: <XQaUB           > 58 51 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024255610650, 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 0x0000024255614990, 16 bytes long.
 Data: <0QaUB           > 30 51 61 55 42 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024255615130, 992 bytes long.
 Data: < IaUB   P aUB   > 90 49 61 55 42 02 00 00 50 06 61 55 42 02 00 00 
{89} normal block at 0x0000024255610470, 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 0x000002425560D640, 16 bytes long.
 Data: < &#218;_UB           > 00 DA 5F 55 42 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000242555FDA00, 40 bytes long.
 Data: <@&#214;`UB   p aUB   > 40 D6 60 55 42 02 00 00 70 04 61 55 42 02 00 00 
{66} normal block at 0x000002425560CC40, 16 bytes long.
 Data: < &#234; &#163;&#247;           > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002425560D230, 16 bytes long.
 Data: <@&#233; &#163;&#247;           > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002425560CE20, 16 bytes long.
 Data: <&#248;W &#163;&#247;           > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002425560D190, 16 bytes long.
 Data: <&#216;W &#163;&#247;           > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002425560C970, 16 bytes long.
 Data: <P  &#163;&#247;           > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002425560D0A0, 16 bytes long.
 Data: <0  &#163;&#247;           > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002425560D140, 16 bytes long.
 Data: <&#224;  &#163;&#247;           > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002425560CE70, 16 bytes long.
 Data: <   &#163;&#247;           > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002425560CFB0, 16 bytes long.
 Data: <p  &#163;&#247;           > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002425560D410, 16 bytes long.
 Data: < &#192; &#163;&#247;           > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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