Task 38620677

Name HIF2A_2_A02_A35_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-5-6-RND1800_0
Workunit 31571806
Created 19 Apr 2026, 11:02:15 UTC
Sent 19 Apr 2026, 11:02:19 UTC
Report deadline 24 Apr 2026, 11:02:19 UTC
Received 20 Apr 2026, 10:55:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 3 hours 34 min
CPU time 3 hours 31 min 4 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 422.98 MB
Peak swap size 6.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:11:50 (67920): wrapper (7.9.26016): starting
11:11:50 (67920): 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
11:11:51 (67920): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:11:51 (67920): 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
14:44:39 (67920): C:/Windows/system32/cmd.exe exited; CPU time 12664.093750
14:44:39 (67920): 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: 245299995 bytes.
Dumping objects ->
{3835452} normal block at 0x000001590A6D6220, 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 0x000001590A6D6140, 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 0x000001590A6D60D0, 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 0x000001590A6D6760, 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 0x000001590A6D61B0, 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 0x000001590C36D710, 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 0x000001590C41A470, 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 0x000001590A6CE5F0, 8 bytes long.
 Data: <  g Y   > 00 00 67 0A 59 01 00 00 
{3834643} normal block at 0x000001590C41A310, 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 0x000001590A6CE4B0, 8 bytes long.
 Data: <&#240;&#146;@ Y   > F0 92 40 0C 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001590A6C29E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001590A6C00E0, 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 0x000001590A6D7290, 16 bytes long.
 Data: <&#200;{m Y           > C8 7B 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001590A6D71F0, 16 bytes long.
 Data: <&#160;{m Y           > A0 7B 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001590A6D0810, 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 0x000001590A6D7420, 16 bytes long.
 Data: <x{m Y           > 78 7B 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001590A6D6E30, 16 bytes long.
 Data: <P{m Y           > 50 7B 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001590A6D69D0, 16 bytes long.
 Data: <({m Y           > 28 7B 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001590A6D73D0, 16 bytes long.
 Data: < {m Y           > 00 7B 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001590A6D64C0, 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 0x000001590A6D6A70, 16 bytes long.
 Data: <&#248; l Y           > F8 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001590A6D08D0, 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 0x000001590A6D71A0, 16 bytes long.
 Data: <&#208; l Y           > D0 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001590A6D6D90, 16 bytes long.
 Data: <&#168; l Y           > A8 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001590A6D68E0, 16 bytes long.
 Data: <  l Y           > 80 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001590A6D7650, 16 bytes long.
 Data: <X l Y           > 58 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001590A6D6ED0, 16 bytes long.
 Data: <0 l Y           > 30 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001590A6D74C0, 16 bytes long.
 Data: <  l Y           > 08 12 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001590A6D07B0, 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 0x000001590A6D6D40, 16 bytes long.
 Data: <&#224; l Y           > E0 11 6C 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001590A6C11E0, 320 bytes long.
 Data: <@mm Y   &#176; m Y   > 40 6D 6D 0A 59 01 00 00 B0 07 6D 0A 59 01 00 00 
{271} normal block at 0x000001590A6D7790, 16 bytes long.
 Data: <&#224;zm Y           > E0 7A 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001590A6D7510, 16 bytes long.
 Data: <&#184;zm Y           > B8 7A 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001590A6D04B0, 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 0x000001590A6D7060, 16 bytes long.
 Data: < zm Y           > 90 7A 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001590A6D0690, 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 0x000001590A6D6FC0, 16 bytes long.
 Data: <&#216;ym Y           > D8 79 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001590A6D7600, 16 bytes long.
 Data: <&#176;ym Y           > B0 79 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001590A6D6E80, 16 bytes long.
 Data: < ym Y           > 88 79 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001590A6D7560, 16 bytes long.
 Data: <`ym Y           > 60 79 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001590A6D7380, 16 bytes long.
 Data: <8ym Y           > 38 79 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001590A6D7740, 16 bytes long.
 Data: < ym Y           > 10 79 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001590A6D76F0, 16 bytes long.
 Data: < bm Y           > 90 62 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001590A6D6290, 40 bytes long.
 Data: <&#240;vm Y    &#215;6 Y   > F0 76 6D 0A 59 01 00 00 10 D7 36 0C 59 01 00 00 
{257} normal block at 0x000001590A6D7830, 16 bytes long.
 Data: <&#240;xm Y           > F0 78 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001590A6D6930, 16 bytes long.
 Data: <&#200;xm Y           > C8 78 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001590A6D0B70, 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 0x000001590A6D77E0, 16 bytes long.
 Data: <&#160;xm Y           > A0 78 6D 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001590A6D78A0, 992 bytes long.
 Data: <&#224;wm Y   p m Y   > E0 77 6D 0A 59 01 00 00 70 0B 6D 0A 59 01 00 00 
{89} normal block at 0x000001590A6D0630, 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 0x000001590A6CE0F0, 16 bytes long.
 Data: < &#225;k Y           > 90 E1 6B 0A 59 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001590A6BE190, 40 bytes long.
 Data: <&#240;&#224;l Y   0 m Y   > F0 E0 6C 0A 59 01 00 00 30 06 6D 0A 59 01 00 00 
{66} normal block at 0x000001590A6CEB90, 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 0x000001590A6CEA50, 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 0x000001590A6CEC80, 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 0x000001590A6CED20, 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 0x000001590A6CEF00, 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 0x000001590A6CE6E0, 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 0x000001590A6CE5A0, 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 0x000001590A6CE960, 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 0x000001590A6CE870, 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 0x000001590A6CEA00, 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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