Task 38620682

Name tnks2_A20_A05_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND3766_1
Workunit 31560972
Created 19 Apr 2026, 11:04:50 UTC
Sent 19 Apr 2026, 11:04:52 UTC
Report deadline 24 Apr 2026, 11:04:52 UTC
Received 19 Apr 2026, 13:36:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 2 hours 31 min 15 sec
CPU time 2 hours 45 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 609.79 MB
Peak swap size 25.05 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:05:51 (6256): wrapper (7.9.26016): starting
18:05:51 (6256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A05_0.pdb
QB_A20_A05_0.xml
QB_A20_A05.inpcrd
QB_A20_A05_input.yaml
QB_A20_A05.pdb
QB_A20_A05.prmtop
QB_A20_A05_sys.xml
run.bat
run.sh
18:05:52 (6256): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:52 (6256): 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\5\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\5\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
20:35:51 (6256): C:/Windows/system32/cmd.exe exited; CPU time 9925.515625
20:35:51 (6256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 155871525 bytes.
Dumping objects ->
{3835337} normal block at 0x000001DC520A6F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001DC520A6240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001DC520A6E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000001DC520A62B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001DC520A6FD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001DC53E05060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835249} normal block at 0x000001DC52082410, 8 bytes long.
 Data: <  &#255;Q&#220;   > 00 00 FF 51 DC 01 00 00 
{3833957} normal block at 0x000001DC520823C0, 8 bytes long.
 Data: <&#208; &#230;S&#220;   > D0 11 E6 53 DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC5207E310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC5206B8C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DC52077AE0, 16 bytes long.
 Data: <(? R&#220;           > 28 3F 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC52077A90, 16 bytes long.
 Data: < ? R&#220;           > 00 3F 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC5207D0F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DC520778B0, 16 bytes long.
 Data: <&#216;> R&#220;           > D8 3E 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC52077FE0, 16 bytes long.
 Data: <&#176;> R&#220;           > B0 3E 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DC52077EA0, 16 bytes long.
 Data: < > R&#220;           > 88 3E 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DC52077860, 16 bytes long.
 Data: <`> R&#220;           > 60 3E 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC5207E770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DC52077810, 16 bytes long.
 Data: <&#200;&#211; R&#220;           > C8 D3 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC5207C9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DC52077770, 16 bytes long.
 Data: <&#160;&#211; R&#220;           > A0 D3 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC52078300, 16 bytes long.
 Data: <x&#211; R&#220;           > 78 D3 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DC52077E00, 16 bytes long.
 Data: <P&#211; R&#220;           > 50 D3 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC52077A40, 16 bytes long.
 Data: <(&#211; R&#220;           > 28 D3 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DC52082640, 16 bytes long.
 Data: < &#211; R&#220;           > 00 D3 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC520825F0, 16 bytes long.
 Data: <&#216;&#210; R&#220;           > D8 D2 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DC5207CBB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DC52082550, 16 bytes long.
 Data: <&#176;&#210; R&#220;           > B0 D2 06 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC5206D2B0, 320 bytes long.
 Data: <P% R&#220;   &#176;&#203; R&#220;   > 50 25 08 52 DC 01 00 00 B0 CB 07 52 DC 01 00 00 
{274} normal block at 0x000001DC520820A0, 16 bytes long.
 Data: <@> R&#220;           > 40 3E 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC52082050, 16 bytes long.
 Data: < > R&#220;           > 18 3E 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC5207C5B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DC52082500, 16 bytes long.
 Data: <&#240;= R&#220;           > F0 3D 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC5207CF10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DC52082190, 16 bytes long.
 Data: <8= R&#220;           > 38 3D 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DC520822D0, 16 bytes long.
 Data: < = R&#220;           > 10 3D 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC520826E0, 16 bytes long.
 Data: <&#232;< R&#220;           > E8 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DC52082140, 16 bytes long.
 Data: <&#192;< R&#220;           > C0 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DC520820F0, 16 bytes long.
 Data: < < R&#220;           > 98 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC520825A0, 16 bytes long.
 Data: <p< R&#220;           > 70 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DC52082280, 16 bytes long.
 Data: < &#234; R&#220;           > 10 EA 07 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC5207EA10, 40 bytes long.
 Data: < " R&#220;   `P&#224;S&#220;   > 80 22 08 52 DC 01 00 00 60 50 E0 53 DC 01 00 00 
{260} normal block at 0x000001DC52082230, 16 bytes long.
 Data: <P< R&#220;           > 50 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DC52082460, 16 bytes long.
 Data: <(< R&#220;           > 28 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DC5207CC10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DC52082320, 16 bytes long.
 Data: < < R&#220;           > 00 3C 08 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DC52083C00, 992 bytes long.
 Data: < # R&#220;    &#204; R&#220;   > 20 23 08 52 DC 01 00 00 10 CC 07 52 DC 01 00 00 
{92} normal block at 0x000001DC5207CB50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DC52077C20, 16 bytes long.
 Data: <&#192;&#232; R&#220;           > C0 E8 07 52 DC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DC5207E8C0, 40 bytes long.
 Data: < | R&#220;   P&#203; R&#220;   > 20 7C 07 52 DC 01 00 00 50 CB 07 52 DC 01 00 00 
{69} normal block at 0x000001DC52078210, 16 bytes long.
 Data: < &#234;&#216;_&#246;           > 80 EA D8 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC52078490, 16 bytes long.
 Data: <@&#233;&#216;_&#246;           > 40 E9 D8 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DC52077950, 16 bytes long.
 Data: <&#248;W&#213;_&#246;           > F8 57 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DC52077D60, 16 bytes long.
 Data: <&#216;W&#213;_&#246;           > D8 57 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC52077BD0, 16 bytes long.
 Data: <P &#213;_&#246;           > 50 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC52078350, 16 bytes long.
 Data: <0 &#213;_&#246;           > 30 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC520780D0, 16 bytes long.
 Data: <&#224; &#213;_&#246;           > E0 02 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DC520779F0, 16 bytes long.
 Data: <  &#213;_&#246;           > 10 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DC52078170, 16 bytes long.
 Data: <p &#213;_&#246;           > 70 04 D5 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DC520783F0, 16 bytes long.
 Data: < &#192;&#211;_&#246;           > 18 C0 D3 5F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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