Task 38607604

Name hif2a_A20_A33_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND4315_0
Workunit 31561066
Created 14 Apr 2026, 12:07:36 UTC
Sent 14 Apr 2026, 12:07:41 UTC
Report deadline 19 Apr 2026, 12:07:41 UTC
Received 14 Apr 2026, 13:57:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 49 min 1 sec
CPU time 1 hours 37 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 508.45 MB
Peak swap size 12.97 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
14:08:22 (21112): wrapper (7.9.26016): starting
14:08:22 (21112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
14:08:23 (21112): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:08:23 (21112): 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\13\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\13\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
15:56:48 (21112): C:/Windows/system32/cmd.exe exited; CPU time 5829.343750
15:56:48 (21112): 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: 96370997 bytes.
Dumping objects ->
{3835629} normal block at 0x000001C3B4B361C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001C3B4B36850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001C3B4B36460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001C3B4B36620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001C3B4B367E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001C3B68799F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001C3B688E6C0, 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) : {3835540} normal block at 0x000001C3B4B2D910, 8 bytes long.
 Data: <  &#175;&#180;&#195;   > 00 00 AF B4 C3 01 00 00 
{3834716} normal block at 0x000001C3B688E820, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C3B4B2D370, 8 bytes long.
 Data: <&#208;&#216;&#177;&#180;&#195;   > D0 D8 B1 B4 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C3B4B20D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C3B4B21EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C3B4B35000, 16 bytes long.
 Data: < `&#179;&#180;&#195;           > 08 60 B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C3B4B34A60, 16 bytes long.
 Data: <&#224;_&#179;&#180;&#195;           > E0 5F B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C3B4B31300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C3B4B34A10, 16 bytes long.
 Data: <&#184;_&#179;&#180;&#195;           > B8 5F B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C3B4B35820, 16 bytes long.
 Data: < _&#179;&#180;&#195;           > 90 5F B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C3B4B35780, 16 bytes long.
 Data: <h_&#179;&#180;&#195;           > 68 5F B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C3B4B34970, 16 bytes long.
 Data: <@_&#179;&#180;&#195;           > 40 5F B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C3B4B365B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C3B4B34E70, 16 bytes long.
 Data: <&#168;&#251;&#177;&#180;&#195;           > A8 FB B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C3B4B31240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C3B4B34EC0, 16 bytes long.
 Data: < &#251;&#177;&#180;&#195;           > 80 FB B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3B4B357D0, 16 bytes long.
 Data: <X&#251;&#177;&#180;&#195;           > 58 FB B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3B4B351E0, 16 bytes long.
 Data: <0&#251;&#177;&#180;&#195;           > 30 FB B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C3B4B35410, 16 bytes long.
 Data: < &#251;&#177;&#180;&#195;           > 08 FB B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3B4B34D30, 16 bytes long.
 Data: <&#224;&#250;&#177;&#180;&#195;           > E0 FA B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C3B4B35320, 16 bytes long.
 Data: <&#184;&#250;&#177;&#180;&#195;           > B8 FA B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C3B4B31000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C3B4B34E20, 16 bytes long.
 Data: < &#250;&#177;&#180;&#195;           > 90 FA B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3B4B1FA90, 320 bytes long.
 Data: < N&#179;&#180;&#195;     &#179;&#180;&#195;   > 20 4E B3 B4 C3 01 00 00 00 10 B3 B4 C3 01 00 00 
{273} normal block at 0x000001C3B4B35690, 16 bytes long.
 Data: < _&#179;&#180;&#195;           > 20 5F B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C3B4B35370, 16 bytes long.
 Data: <&#248;^&#179;&#180;&#195;           > F8 5E B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C3B4B310C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C3B4B355A0, 16 bytes long.
 Data: <&#208;^&#179;&#180;&#195;           > D0 5E B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C3B4B30700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C3B4B35190, 16 bytes long.
 Data: < ^&#179;&#180;&#195;           > 18 5E B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3B4B34F10, 16 bytes long.
 Data: <&#240;]&#179;&#180;&#195;           > F0 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C3B4B35500, 16 bytes long.
 Data: <&#200;]&#179;&#180;&#195;           > C8 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C3B4B34C90, 16 bytes long.
 Data: <&#160;]&#179;&#180;&#195;           > A0 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C3B4B34C40, 16 bytes long.
 Data: <x]&#179;&#180;&#195;           > 78 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C3B4B349C0, 16 bytes long.
 Data: <P]&#179;&#180;&#195;           > 50 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C3B4B354B0, 16 bytes long.
 Data: <0&#212;&#177;&#180;&#195;           > 30 D4 B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C3B4B1D430, 40 bytes long.
 Data: <&#176;T&#179;&#180;&#195;   &#240; &#135;&#182;&#195;   > B0 54 B3 B4 C3 01 00 00 F0 99 87 B6 C3 01 00 00 
{259} normal block at 0x000001C3B4B350F0, 16 bytes long.
 Data: <0]&#179;&#180;&#195;           > 30 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C3B4B353C0, 16 bytes long.
 Data: < ]&#179;&#180;&#195;           > 08 5D B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C3B4B30C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C3B4B34FB0, 16 bytes long.
 Data: <&#224;\&#179;&#180;&#195;           > E0 5C B3 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C3B4B35CE0, 992 bytes long.
 Data: <&#176;O&#179;&#180;&#195;   @ &#179;&#180;&#195;   > B0 4F B3 B4 C3 01 00 00 40 0C B3 B4 C3 01 00 00 
{91} normal block at 0x000001C3B4B306A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C3B4B2D140, 16 bytes long.
 Data: < &#222;&#177;&#180;&#195;           > 00 DE B1 B4 C3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C3B4B1DE00, 40 bytes long.
 Data: <@&#209;&#178;&#180;&#195;   &#160; &#179;&#180;&#195;   > 40 D1 B2 B4 C3 01 00 00 A0 06 B3 B4 C3 01 00 00 
{68} normal block at 0x000001C3B4B2D0F0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C3B4B2D0A0, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C3B4B2CF60, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C3B4B2D640, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C3B4B2D5F0, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C3B4B2DDC0, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C3B4B2DCD0, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C3B4B2D280, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C3B4B2DAA0, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C3B4B2DA00, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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