Task 38645028

Name tnks2_A07_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND8555_0
Workunit 31590163
Created 11 May 2026, 20:40:28 UTC
Sent 11 May 2026, 20:40:32 UTC
Report deadline 16 May 2026, 20:40:32 UTC
Received 12 May 2026, 7:32:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 9 hours 23 min 15 sec
CPU time 9 hours 23 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 568.97 MB
Peak swap size 12.65 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:05:00 (17808): wrapper (7.9.26016): starting
15:05:00 (17808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A03_0.pdb
QB_A07_A03_0.xml
QB_A07_A03.inpcrd
QB_A07_A03_input.yaml
QB_A07_A03.pdb
QB_A07_A03.prmtop
QB_A07_A03_sys.xml
run.bat
run.sh
15:05:03 (17808): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:05:03 (17808): 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\2\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\2\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
00:31:27 (17808): C:/Windows/system32/cmd.exe exited; CPU time 33795.218750
00:31:27 (17808): 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: 409919459 bytes.
Dumping objects ->
{3835310} normal block at 0x000002409B03D3F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000024099354B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000024099354960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x00000240993548F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000024099354AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x000002409B0856F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002409B09E7C0, 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) : {3835221} normal block at 0x000002409934B120, 8 bytes long.
 Data: <  w @   > 00 00 77 99 40 02 00 00 
{3834573} normal block at 0x000002409B09EC90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002409934B440, 8 bytes long.
 Data: < &#171;7 @   > 90 AB 37 99 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000240993513C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000240993463D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000024099355450, 16 bytes long.
 Data: <Hh5 @           > 48 68 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024099356120, 16 bytes long.
 Data: < h5 @           > 20 68 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002409934F990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000024099355770, 16 bytes long.
 Data: <&#248;g5 @           > F8 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024099355EF0, 16 bytes long.
 Data: <&#208;g5 @           > D0 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000240993555E0, 16 bytes long.
 Data: <&#168;g5 @           > A8 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024099356170, 16 bytes long.
 Data: < g5 @           > 80 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024099354CE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000024099355810, 16 bytes long.
 Data: <h&#247;4 @           > 68 F7 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000240993504D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000024099355B30, 16 bytes long.
 Data: <@&#247;4 @           > 40 F7 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000240993557C0, 16 bytes long.
 Data: < &#247;4 @           > 18 F7 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024099355590, 16 bytes long.
 Data: <&#240;&#246;4 @           > F0 F6 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024099355C20, 16 bytes long.
 Data: <&#200;&#246;4 @           > C8 F6 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024099356080, 16 bytes long.
 Data: <&#160;&#246;4 @           > A0 F6 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024099355AE0, 16 bytes long.
 Data: <x&#246;4 @           > 78 F6 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000240993501D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000024099355CC0, 16 bytes long.
 Data: <P&#246;4 @           > 50 F6 34 99 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002409934F650, 320 bytes long.
 Data: <&#192;\5 @   &#208; 5 @   > C0 5C 35 99 40 02 00 00 D0 01 35 99 40 02 00 00 
{275} normal block at 0x00000240993559F0, 16 bytes long.
 Data: <`g5 @           > 60 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000240993559A0, 16 bytes long.
 Data: <8g5 @           > 38 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024099350470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000024099355E50, 16 bytes long.
 Data: < g5 @           > 10 67 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024099350230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000024099355400, 16 bytes long.
 Data: <Xf5 @           > 58 66 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024099355540, 16 bytes long.
 Data: <0f5 @           > 30 66 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000240993553B0, 16 bytes long.
 Data: < f5 @           > 08 66 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024099355A40, 16 bytes long.
 Data: <&#224;e5 @           > E0 65 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024099356300, 16 bytes long.
 Data: <&#184;e5 @           > B8 65 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024099356030, 16 bytes long.
 Data: < e5 @           > 90 65 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000240993556D0, 16 bytes long.
 Data: <pL5 @           > 70 4C 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024099354C70, 40 bytes long.
 Data: <&#208;V5 @   &#240;V &#155;@   > D0 56 35 99 40 02 00 00 F0 56 08 9B 40 02 00 00 
{261} normal block at 0x00000240993554F0, 16 bytes long.
 Data: <pe5 @           > 70 65 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000240993560D0, 16 bytes long.
 Data: <He5 @           > 48 65 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024099350110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000240993562B0, 16 bytes long.
 Data: < e5 @           > 20 65 35 99 40 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024099356520, 992 bytes long.
 Data: <&#176;b5 @     5 @   > B0 62 35 99 40 02 00 00 10 01 35 99 40 02 00 00 
{93} normal block at 0x000002409934FED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002409934AE50, 16 bytes long.
 Data: <&#224;&#210;3 @           > E0 D2 33 99 40 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002409933D2E0, 40 bytes long.
 Data: <P&#174;4 @   &#208;&#254;4 @   > 50 AE 34 99 40 02 00 00 D0 FE 34 99 40 02 00 00 
{70} normal block at 0x000002409934AB80, 16 bytes long.
 Data: < &#234;r&#180;&#246;           > 80 EA 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002409934B0D0, 16 bytes long.
 Data: <@&#233;r&#180;&#246;           > 40 E9 72 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002409934AD10, 16 bytes long.
 Data: <&#248;Wo&#180;&#246;           > F8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002409934B080, 16 bytes long.
 Data: <&#216;Wo&#180;&#246;           > D8 57 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002409934B030, 16 bytes long.
 Data: <P o&#180;&#246;           > 50 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002409934AFE0, 16 bytes long.
 Data: <0 o&#180;&#246;           > 30 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002409934AF90, 16 bytes long.
 Data: <&#224; o&#180;&#246;           > E0 02 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002409934A9F0, 16 bytes long.
 Data: <  o&#180;&#246;           > 10 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002409934AC20, 16 bytes long.
 Data: <p o&#180;&#246;           > 70 04 6F B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002409934A950, 16 bytes long.
 Data: < &#192;m&#180;&#246;           > 18 C0 6D B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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