Task 38644503

Name tnks2_A09_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND9166_0
Workunit 31590039
Created 8 May 2026, 19:39:08 UTC
Sent 8 May 2026, 19:39:11 UTC
Report deadline 13 May 2026, 19:39:11 UTC
Received 11 May 2026, 14:49:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627928
Run time 2 hours 44 min 2 sec
CPU time 2 hours 44 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,055.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 561.77 MB
Peak swap size 12.88 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:08:15 (644): wrapper (7.9.26016): starting
14:08:15 (644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A03_0.pdb
QB_A09_A03_0.xml
QB_A09_A03.inpcrd
QB_A09_A03_input.yaml
QB_A09_A03.pdb
QB_A09_A03.prmtop
QB_A09_A03_sys.xml
run.bat
run.sh
14:08:16 (644): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:08:16 (644): 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
16:48:52 (644): C:/Windows/system32/cmd.exe exited; CPU time 9842.000000
16:48:52 (644): 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: 184114065 bytes.
Dumping objects ->
{3835219} normal block at 0x000001F5641B90B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001F5623C52A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001F5623C58C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001F5623C54D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001F5623C5460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001F5641C9100, 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) : {3835131} normal block at 0x000001F5623BE5A0, 8 bytes long.
 Data: <  &#138;b&#245;   > 00 00 8A 62 F5 01 00 00 
{3833967} normal block at 0x000001F5623BE690, 8 bytes long.
 Data: <p&#235;Ib&#245;   > 70 EB 49 62 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F5623C1C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F5623B6460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001F5623C6B90, 16 bytes long.
 Data: <&#184;p<b&#245;           > B8 70 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F5623C6050, 16 bytes long.
 Data: < p<b&#245;           > 90 70 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F5623BFD90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001F5623C6320, 16 bytes long.
 Data: <hp<b&#245;           > 68 70 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5623C5F10, 16 bytes long.
 Data: <@p<b&#245;           > 40 70 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F5623C6280, 16 bytes long.
 Data: < p<b&#245;           > 18 70 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5623C6780, 16 bytes long.
 Data: <&#240;o<b&#245;           > F0 6F 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5623C5310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001F5623C6690, 16 bytes long.
 Data: <&#216;&#247;:b&#245;           > D8 F7 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5623BFA30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001F5623C5F60, 16 bytes long.
 Data: <&#176;&#247;:b&#245;           > B0 F7 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F5623C5EC0, 16 bytes long.
 Data: < &#247;:b&#245;           > 88 F7 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F5623C6000, 16 bytes long.
 Data: <`&#247;:b&#245;           > 60 F7 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5623C6A00, 16 bytes long.
 Data: <8&#247;:b&#245;           > 38 F7 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F5623C5E70, 16 bytes long.
 Data: < &#247;:b&#245;           > 10 F7 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F5623C6AF0, 16 bytes long.
 Data: <&#232;&#246;:b&#245;           > E8 F6 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5623C0450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001F5623C6230, 16 bytes long.
 Data: <&#192;&#246;:b&#245;           > C0 F6 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5623AF6C0, 320 bytes long.
 Data: <0b<b&#245;   P <b&#245;   > 30 62 3C 62 F5 01 00 00 50 04 3C 62 F5 01 00 00 
{279} normal block at 0x000001F5623C6640, 16 bytes long.
 Data: <&#208;o<b&#245;           > D0 6F 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F5623C6AA0, 16 bytes long.
 Data: <&#168;o<b&#245;           > A8 6F 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F5623BFD30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001F5623C6410, 16 bytes long.
 Data: < o<b&#245;           > 80 6F 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F5623BFC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001F5623C6460, 16 bytes long.
 Data: <&#200;n<b&#245;           > C8 6E 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F5623C63C0, 16 bytes long.
 Data: <&#160;n<b&#245;           > A0 6E 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F5623C6550, 16 bytes long.
 Data: <xn<b&#245;           > 78 6E 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F5623C6140, 16 bytes long.
 Data: <Pn<b&#245;           > 50 6E 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5623C61E0, 16 bytes long.
 Data: <(n<b&#245;           > 28 6E 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F5623C5E20, 16 bytes long.
 Data: < n<b&#245;           > 00 6E 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F5623C6C80, 16 bytes long.
 Data: < W<b&#245;           > 00 57 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F5623C5700, 40 bytes long.
 Data: < l<b&#245;    &#145; d&#245;   > 80 6C 3C 62 F5 01 00 00 00 91 1C 64 F5 01 00 00 
{265} normal block at 0x000001F5623C6370, 16 bytes long.
 Data: <&#224;m<b&#245;           > E0 6D 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F5623C69B0, 16 bytes long.
 Data: <&#184;m<b&#245;           > B8 6D 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F5623BFB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001F5623C6190, 16 bytes long.
 Data: < m<b&#245;           > 90 6D 3C 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F5623C6D90, 992 bytes long.
 Data: < a<b&#245;   P&#251;;b&#245;   > 90 61 3C 62 F5 01 00 00 50 FB 3B 62 F5 01 00 00 
{97} normal block at 0x000001F5623C02D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001F5623BE410, 16 bytes long.
 Data: <&#192;&#243;:b&#245;           > C0 F3 3A 62 F5 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001F5623AF3C0, 40 bytes long.
 Data: < &#228;;b&#245;   &#208; <b&#245;   > 10 E4 3B 62 F5 01 00 00 D0 02 3C 62 F5 01 00 00 
{74} normal block at 0x000001F5623BE5F0, 16 bytes long.
 Data: < &#234;&#237;&#150;&#247;           > 80 EA ED 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F5623BDB50, 16 bytes long.
 Data: <@&#233;&#237;&#150;&#247;           > 40 E9 ED 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F5623BDC90, 16 bytes long.
 Data: <&#248;W&#234;&#150;&#247;           > F8 57 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F5623BDD30, 16 bytes long.
 Data: <&#216;W&#234;&#150;&#247;           > D8 57 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F5623BDA10, 16 bytes long.
 Data: <P &#234;&#150;&#247;           > 50 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F5623BD9C0, 16 bytes long.
 Data: <0 &#234;&#150;&#247;           > 30 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5623BD970, 16 bytes long.
 Data: <&#224; &#234;&#150;&#247;           > E0 02 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5623BDBF0, 16 bytes long.
 Data: <  &#234;&#150;&#247;           > 10 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5623BE370, 16 bytes long.
 Data: <p &#234;&#150;&#247;           > 70 04 EA 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5623BE1E0, 16 bytes long.
 Data: < &#192;&#232;&#150;&#247;           > 18 C0 E8 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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