Task 38608685

Name tnks2_A02_A26_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND1868_0
Workunit 31561919
Created 14 Apr 2026, 17:45:28 UTC
Sent 14 Apr 2026, 17:45:35 UTC
Report deadline 19 Apr 2026, 17:45:35 UTC
Received 15 Apr 2026, 18:43:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623100
Run time 2 hours 42 min 9 sec
CPU time 2 hours 35 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,119.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 599.66 MB
Peak swap size 9.77 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:02:12 (19056): wrapper (7.9.26016): starting
19:02:12 (19056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
19:02:14 (19056): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:02:14 (19056): 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\1\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\1\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
21:43:39 (19056): C:/Windows/system32/cmd.exe exited; CPU time 9329.078125
21:43:39 (19056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 151555407 bytes.
Dumping objects ->
{3835567} normal block at 0x000001C246895680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001C246895920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001C2468953E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001C244A94A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001C244A94980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001C2468398D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001C244A81A90, 255 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) : {3835478} normal block at 0x000001C244A8DC40, 8 bytes long.
 Data: <  &#248;D&#194;   > 00 00 F8 44 C2 01 00 00 
{3834725} normal block at 0x000001C244A81090, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001C244A8DBA0, 8 bytes long.
 Data: <&#224;&#221;&#167;D&#194;   > E0 DD A7 44 C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C244A81950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C244A82A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001C244A96F10, 16 bytes long.
 Data: < v&#169;D&#194;           > 18 76 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C244A96AB0, 16 bytes long.
 Data: <&#240;u&#169;D&#194;           > F0 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C244A90D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001C244A969C0, 16 bytes long.
 Data: <&#200;u&#169;D&#194;           > C8 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C244A966F0, 16 bytes long.
 Data: <&#160;u&#169;D&#194;           > A0 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C244A96D30, 16 bytes long.
 Data: <xu&#169;D&#194;           > 78 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C244A96970, 16 bytes long.
 Data: <Pu&#169;D&#194;           > 50 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C244A946E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001C244A97230, 16 bytes long.
 Data: <8&#249;&#167;D&#194;           > 38 F9 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C244A90D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001C244A966A0, 16 bytes long.
 Data: < &#249;&#167;D&#194;           > 10 F9 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C244A96920, 16 bytes long.
 Data: <&#232;&#248;&#167;D&#194;           > E8 F8 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C244A96CE0, 16 bytes long.
 Data: <&#192;&#248;&#167;D&#194;           > C0 F8 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C244A96380, 16 bytes long.
 Data: < &#248;&#167;D&#194;           > 98 F8 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C244A96C90, 16 bytes long.
 Data: <p&#248;&#167;D&#194;           > 70 F8 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C244A96E70, 16 bytes long.
 Data: <H&#248;&#167;D&#194;           > 48 F8 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C244A90550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001C244A96600, 16 bytes long.
 Data: < &#248;&#167;D&#194;           > 20 F8 A7 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C244A7F820, 320 bytes long.
 Data: < f&#169;D&#194;   P &#169;D&#194;   > 00 66 A9 44 C2 01 00 00 50 05 A9 44 C2 01 00 00 
{281} normal block at 0x000001C244A97050, 16 bytes long.
 Data: <0u&#169;D&#194;           > 30 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C244A965B0, 16 bytes long.
 Data: < u&#169;D&#194;           > 08 75 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C244A904F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001C244A968D0, 16 bytes long.
 Data: <&#224;t&#169;D&#194;           > E0 74 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C244A91030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001C244A96D80, 16 bytes long.
 Data: <(t&#169;D&#194;           > 28 74 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C244A96330, 16 bytes long.
 Data: < t&#169;D&#194;           > 00 74 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C244A96EC0, 16 bytes long.
 Data: <&#216;s&#169;D&#194;           > D8 73 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C244A96C40, 16 bytes long.
 Data: <&#176;s&#169;D&#194;           > B0 73 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C244A96FB0, 16 bytes long.
 Data: < s&#169;D&#194;           > 88 73 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C244A96DD0, 16 bytes long.
 Data: <`s&#169;D&#194;           > 60 73 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C244A96A60, 16 bytes long.
 Data: <pM&#169;D&#194;           > 70 4D A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C244A94D70, 40 bytes long.
 Data: <`j&#169;D&#194;   &#208;  F&#194;   > 60 6A A9 44 C2 01 00 00 D0 98 83 46 C2 01 00 00 
{267} normal block at 0x000001C244A96B00, 16 bytes long.
 Data: <@s&#169;D&#194;           > 40 73 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C244A967E0, 16 bytes long.
 Data: < s&#169;D&#194;           > 18 73 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C244A902B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001C244A96BF0, 16 bytes long.
 Data: <&#240;r&#169;D&#194;           > F0 72 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C244A972F0, 992 bytes long.
 Data: <&#240;k&#169;D&#194;   &#176; &#169;D&#194;   > F0 6B A9 44 C2 01 00 00 B0 02 A9 44 C2 01 00 00 
{99} normal block at 0x000001C244A90430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001C244A8E6E0, 16 bytes long.
 Data: <&#240;I&#169;D&#194;           > F0 49 A9 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001C244A949F0, 40 bytes long.
 Data: <&#224;&#230;&#168;D&#194;   0 &#169;D&#194;   > E0 E6 A8 44 C2 01 00 00 30 04 A9 44 C2 01 00 00 
{76} normal block at 0x000001C244A8E550, 16 bytes long.
 Data: < &#234;?i&#246;           > 80 EA 3F 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C244A8E500, 16 bytes long.
 Data: <@&#233;?i&#246;           > 40 E9 3F 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C244A8DEC0, 16 bytes long.
 Data: <&#248;W<i&#246;           > F8 57 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C244A8E5F0, 16 bytes long.
 Data: <&#216;W<i&#246;           > D8 57 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C244A8E4B0, 16 bytes long.
 Data: <P <i&#246;           > 50 04 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C244A8E690, 16 bytes long.
 Data: <0 <i&#246;           > 30 04 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C244A8E1E0, 16 bytes long.
 Data: <&#224; <i&#246;           > E0 02 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C244A8E190, 16 bytes long.
 Data: <  <i&#246;           > 10 04 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C244A8E280, 16 bytes long.
 Data: <p <i&#246;           > 70 04 3C 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C244A8DAB0, 16 bytes long.
 Data: < &#192;:i&#246;           > 18 C0 3A 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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