Task 38621472

Name hif2a_2_A26_A11_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND9297_0
Workunit 31572344
Created 20 Apr 2026, 9:43:57 UTC
Sent 20 Apr 2026, 9:44:03 UTC
Report deadline 25 Apr 2026, 9:44:03 UTC
Received 20 Apr 2026, 14:09:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 549502
Run time 4 hours 5 min 18 sec
CPU time 3 hours 33 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,073.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 452.54 MB
Peak swap size 4.92 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:05:10 (8772): wrapper (7.9.26016): starting
03:05:10 (8772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
03:05:11 (8772): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:05:11 (8772): 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 'D:\ProgramData\BOINC\slots\8\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 'D:\ProgramData\BOINC\slots\8\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
07:08:38 (8772): C:/Windows/system32/cmd.exe exited; CPU time 12784.187500
07:08:38 (8772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 232041889 bytes.
Dumping objects ->
{3835216} normal block at 0x000001AC497689E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001AC49768C10, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001AC49768820, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x000001AC497687B0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001AC49768660, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x000001AC4B44D490, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x000001AC4B462750, 102 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) : {3835127} normal block at 0x000001AC4975EC50, 8 bytes long.
 Data: <  3K&#172;   > 00 00 33 4B AC 01 00 00 
{3834527} normal block at 0x000001AC4B462490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001AC4975E480, 8 bytes long.
 Data: <&#240;&#134;JK&#172;   > F0 86 4A 4B AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AC49755630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC49755C40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001AC49769B30, 16 bytes long.
 Data: < &#167;vI&#172;           > 88 A7 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC49769CC0, 16 bytes long.
 Data: <`&#167;vI&#172;           > 60 A7 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AC49763C40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001AC49769AE0, 16 bytes long.
 Data: <8&#167;vI&#172;           > 38 A7 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC49769C20, 16 bytes long.
 Data: < &#167;vI&#172;           > 10 A7 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC49769680, 16 bytes long.
 Data: <&#232;&#166;vI&#172;           > E8 A6 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC497695E0, 16 bytes long.
 Data: <&#192;&#166;vI&#172;           > C0 A6 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC49768A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001AC49769540, 16 bytes long.
 Data: <&#168;EuI&#172;           > A8 45 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC49764120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001AC497697C0, 16 bytes long.
 Data: < EuI&#172;           > 80 45 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AC497694F0, 16 bytes long.
 Data: <XEuI&#172;           > 58 45 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC4976A210, 16 bytes long.
 Data: <0EuI&#172;           > 30 45 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC4976A1C0, 16 bytes long.
 Data: < EuI&#172;           > 08 45 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AC4976A080, 16 bytes long.
 Data: <&#224;DuI&#172;           > E0 44 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC4976A120, 16 bytes long.
 Data: <&#184;DuI&#172;           > B8 44 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AC497638E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001AC497694A0, 16 bytes long.
 Data: < DuI&#172;           > 90 44 75 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC49754490, 320 bytes long.
 Data: <&#160;&#148;vI&#172;   &#224;8vI&#172;   > A0 94 76 49 AC 01 00 00 E0 38 76 49 AC 01 00 00 
{270} normal block at 0x000001AC497698B0, 16 bytes long.
 Data: <&#160;&#166;vI&#172;           > A0 A6 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC49769720, 16 bytes long.
 Data: <x&#166;vI&#172;           > 78 A6 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC49763A00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001AC49769950, 16 bytes long.
 Data: <P&#166;vI&#172;           > 50 A6 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC497640C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001AC4976A3A0, 16 bytes long.
 Data: < &#165;vI&#172;           > 98 A5 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AC49769BD0, 16 bytes long.
 Data: <p&#165;vI&#172;           > 70 A5 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC4976A350, 16 bytes long.
 Data: <H&#165;vI&#172;           > 48 A5 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC49769A90, 16 bytes long.
 Data: < &#165;vI&#172;           > 20 A5 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AC4976A3F0, 16 bytes long.
 Data: <&#248;&#164;vI&#172;           > F8 A4 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC4976A300, 16 bytes long.
 Data: <&#208;&#164;vI&#172;           > D0 A4 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AC49769FE0, 16 bytes long.
 Data: <&#208;&#134;vI&#172;           > D0 86 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AC497686D0, 40 bytes long.
 Data: <&#224;&#159;vI&#172;    &#212;DK&#172;   > E0 9F 76 49 AC 01 00 00 90 D4 44 4B AC 01 00 00 
{256} normal block at 0x000001AC4976A170, 16 bytes long.
 Data: <&#176;&#164;vI&#172;           > B0 A4 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AC49769A40, 16 bytes long.
 Data: < &#164;vI&#172;           > 88 A4 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AC49763700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001AC497699F0, 16 bytes long.
 Data: <`&#164;vI&#172;           > 60 A4 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AC4976A460, 992 bytes long.
 Data: <&#240; vI&#172;    7vI&#172;   > F0 99 76 49 AC 01 00 00 00 37 76 49 AC 01 00 00 
{88} normal block at 0x000001AC49763E20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001AC4975E2A0, 16 bytes long.
 Data: <  vI&#172;           > 90 88 76 49 AC 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AC49768890, 40 bytes long.
 Data: <&#160;&#226;uI&#172;    >vI&#172;   > A0 E2 75 49 AC 01 00 00 20 3E 76 49 AC 01 00 00 
{65} normal block at 0x000001AC4975E6B0, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 81 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC4975EAC0, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 81 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AC4975E430, 16 bytes long.
 Data: <&#248;W~&#193;&#247;           > F8 57 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AC4975E3E0, 16 bytes long.
 Data: <&#216;W~&#193;&#247;           > D8 57 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AC4975ED40, 16 bytes long.
 Data: <P ~&#193;&#247;           > 50 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AC4975E890, 16 bytes long.
 Data: <0 ~&#193;&#247;           > 30 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AC4975DF30, 16 bytes long.
 Data: <&#224; ~&#193;&#247;           > E0 02 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AC4975E1B0, 16 bytes long.
 Data: <  ~&#193;&#247;           > 10 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AC4975EA70, 16 bytes long.
 Data: <p ~&#193;&#247;           > 70 04 7E C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AC4975ECA0, 16 bytes long.
 Data: < &#192;|&#193;&#247;           > 18 C0 7C C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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