Task 38618795

Name HIF2A_2_A02_A35_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND1800_0
Workunit 31570237
Created 18 Apr 2026, 15:52:29 UTC
Sent 18 Apr 2026, 15:52:31 UTC
Report deadline 23 Apr 2026, 15:52:31 UTC
Received 19 Apr 2026, 11:02:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 3 hours 32 min 57 sec
CPU time 3 hours 30 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 439.18 MB
Peak swap size 6.47 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:29:19 (25608): wrapper (7.9.26016): starting
00:29:19 (25608): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
00:29:20 (25608): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:29:20 (25608): 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
04:01:06 (25608): C:/Windows/system32/cmd.exe exited; CPU time 12618.312500
04:01:06 (25608): 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: 242517733 bytes.
Dumping objects ->
{3835452} normal block at 0x00000261FC3366A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x00000261FC336630, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x00000261FC336470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x00000261FC336710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x00000261FC336240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x00000261FDF988E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x00000261FDFAF8A0, 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) : {3835363} normal block at 0x00000261FC32E3E0, 8 bytes long.
 Data: <  .&#252;a   > 00 00 2E FC 61 02 00 00 
{3834643} normal block at 0x00000261FDFB0190, 102 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 0x00000261FC32E9D0, 8 bytes long.
 Data: < N &#254;a   > 90 4E 02 FE 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000261FC3214A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000261FC3224D0, 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 0x00000261FC337120, 16 bytes long.
 Data: <&#232;{3&#252;a           > E8 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000261FC337760, 16 bytes long.
 Data: <&#192;{3&#252;a           > C0 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000261FC3304D0, 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 0x00000261FC337440, 16 bytes long.
 Data: < {3&#252;a           > 98 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000261FC337030, 16 bytes long.
 Data: <p{3&#252;a           > 70 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000261FC336C70, 16 bytes long.
 Data: <H{3&#252;a           > 48 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000261FC336950, 16 bytes long.
 Data: < {3&#252;a           > 20 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000261FC3360F0, 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 0x00000261FC3374E0, 16 bytes long.
 Data: <H 2&#252;a           > 48 00 32 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000261FC330A70, 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 0x00000261FC336EA0, 16 bytes long.
 Data: <  2&#252;a           > 20 00 32 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000261FC337490, 16 bytes long.
 Data: <&#248;&#255;1&#252;a           > F8 FF 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000261FC336900, 16 bytes long.
 Data: <&#208;&#255;1&#252;a           > D0 FF 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261FC337300, 16 bytes long.
 Data: <&#168;&#255;1&#252;a           > A8 FF 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261FC3373F0, 16 bytes long.
 Data: < &#255;1&#252;a           > 80 FF 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000261FC336FE0, 16 bytes long.
 Data: <X&#255;1&#252;a           > 58 FF 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000261FC331250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000261FC337710, 16 bytes long.
 Data: <0&#255;1&#252;a           > 30 FF 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000261FC31FF30, 320 bytes long.
 Data: < w3&#252;a   P 3&#252;a   > 10 77 33 FC 61 02 00 00 50 12 33 FC 61 02 00 00 
{271} normal block at 0x00000261FC336F90, 16 bytes long.
 Data: < {3&#252;a           > 00 7B 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261FC337800, 16 bytes long.
 Data: <&#216;z3&#252;a           > D8 7A 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000261FC330530, 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 0x00000261FC3376C0, 16 bytes long.
 Data: <&#176;z3&#252;a           > B0 7A 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000261FC3311F0, 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 0x00000261FC336DB0, 16 bytes long.
 Data: <&#248;y3&#252;a           > F8 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000261FC337210, 16 bytes long.
 Data: <&#208;y3&#252;a           > D0 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000261FC337850, 16 bytes long.
 Data: <&#168;y3&#252;a           > A8 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000261FC337350, 16 bytes long.
 Data: < y3&#252;a           > 80 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000261FC336E50, 16 bytes long.
 Data: <Xy3&#252;a           > 58 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000261FC336F40, 16 bytes long.
 Data: <0y3&#252;a           > 30 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000261FC336A40, 16 bytes long.
 Data: < d3&#252;a           > 00 64 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000261FC336400, 40 bytes long.
 Data: <@j3&#252;a   &#224; &#249;&#253;a   > 40 6A 33 FC 61 02 00 00 E0 88 F9 FD 61 02 00 00 
{257} normal block at 0x00000261FC336B30, 16 bytes long.
 Data: < y3&#252;a           > 10 79 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000261FC336C20, 16 bytes long.
 Data: <&#232;x3&#252;a           > E8 78 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000261FC331130, 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 0x00000261FC336A90, 16 bytes long.
 Data: <&#192;x3&#252;a           > C0 78 33 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000261FC3378C0, 992 bytes long.
 Data: < j3&#252;a   0 3&#252;a   > 90 6A 33 FC 61 02 00 00 30 11 33 FC 61 02 00 00 
{89} normal block at 0x00000261FC3303B0, 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 0x00000261FC32E250, 16 bytes long.
 Data: < &#212;1&#252;a           > 90 D4 31 FC 61 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000261FC31D490, 40 bytes long.
 Data: <P&#226;2&#252;a   &#176; 3&#252;a   > 50 E2 32 FC 61 02 00 00 B0 03 33 FC 61 02 00 00 
{66} normal block at 0x00000261FC32EDE0, 16 bytes long.
 Data: < &#234;]g&#247;           > 80 EA 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000261FC32EA70, 16 bytes long.
 Data: <@&#233;]g&#247;           > 40 E9 5D 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000261FC32EAC0, 16 bytes long.
 Data: <&#248;WZg&#247;           > F8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000261FC32E8E0, 16 bytes long.
 Data: <&#216;WZg&#247;           > D8 57 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000261FC32E390, 16 bytes long.
 Data: <P Zg&#247;           > 50 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000261FC32ED90, 16 bytes long.
 Data: <0 Zg&#247;           > 30 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000261FC32E2F0, 16 bytes long.
 Data: <&#224; Zg&#247;           > E0 02 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000261FC32E700, 16 bytes long.
 Data: <  Zg&#247;           > 10 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000261FC32ED40, 16 bytes long.
 Data: <p Zg&#247;           > 70 04 5A 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000261FC32E890, 16 bytes long.
 Data: < &#192;Xg&#247;           > 18 C0 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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