Task 38605203

Name tnks2_A25_A11_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND6307_0
Workunit 31559175
Created 13 Apr 2026, 12:02:48 UTC
Sent 13 Apr 2026, 12:02:50 UTC
Report deadline 18 Apr 2026, 12:02:50 UTC
Received 14 Apr 2026, 19:01:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 5 hours 36 min 58 sec
CPU time 4 hours 37 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,132.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.22 MB
Peak swap size 11.18 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:49:49 (356): wrapper (7.9.26016): starting
14:49:56 (356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A11_0.pdb
QB_A25_A11_0.xml
QB_A25_A11.inpcrd
QB_A25_A11_input.yaml
QB_A25_A11.pdb
QB_A25_A11.prmtop
QB_A25_A11_sys.xml
run.bat
run.sh
14:50:09 (356): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:50:09 (356): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
21:00:45 (356): C:/Windows/system32/cmd.exe exited; CPU time 16626.421875
21:00:45 (356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 542202697 bytes.
Dumping objects ->
{3835218} normal block at 0x000002E35A361410, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835207} normal block at 0x000002E35A4D3300, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835196} normal block at 0x000002E35A4D2FA0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835185} normal block at 0x000002E35A4D2880, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835174} normal block at 0x000002E35A4D38A0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835143} normal block at 0x000002E35A360920, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835132} normal block at 0x000002E35A3B0EE0, 140 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) : {3835128} normal block at 0x000002E3587573C0, 8 bytes long.
 Data: <  7Z&#227;   > 00 00 37 5A E3 02 00 00 
{3834530} normal block at 0x000002E35A3B0790, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002E358756E70, 8 bytes long.
 Data: < eUZ&#227;   > 90 65 55 5A E3 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002E358761870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E35875C770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002E358762770, 16 bytes long.
 Data: <h9vX&#227;           > 68 39 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002E3587630D0, 16 bytes long.
 Data: <@9vX&#227;           > 40 39 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E35875CF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002E358762720, 16 bytes long.
 Data: < 9vX&#227;           > 18 39 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002E358763300, 16 bytes long.
 Data: <&#240;8vX&#227;           > F0 38 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E358762EA0, 16 bytes long.
 Data: <&#200;8vX&#227;           > C8 38 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E358762CC0, 16 bytes long.
 Data: <&#160;8vX&#227;           > A0 38 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E35875B650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002E358762E50, 16 bytes long.
 Data: < &#199;uX&#227;           > 08 C7 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E35875D460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002E3587628B0, 16 bytes long.
 Data: <&#224;&#198;uX&#227;           > E0 C6 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E358762FE0, 16 bytes long.
 Data: <&#184;&#198;uX&#227;           > B8 C6 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002E358762860, 16 bytes long.
 Data: < &#198;uX&#227;           > 90 C6 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E358763080, 16 bytes long.
 Data: <h&#198;uX&#227;           > 68 C6 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E3587632B0, 16 bytes long.
 Data: <@&#198;uX&#227;           > 40 C6 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002E358762C70, 16 bytes long.
 Data: < &#198;uX&#227;           > 18 C6 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E35875CB00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002E3587633F0, 16 bytes long.
 Data: <&#240;&#197;uX&#227;           > F0 C5 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E35875C5F0, 320 bytes long.
 Data: <&#240;3vX&#227;    &#203;uX&#227;   > F0 33 76 58 E3 02 00 00 00 CB 75 58 E3 02 00 00 
{270} normal block at 0x000002E3587631C0, 16 bytes long.
 Data: < 8vX&#227;           > 80 38 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E358762C20, 16 bytes long.
 Data: <X8vX&#227;           > 58 38 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E35875D100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002E3587627C0, 16 bytes long.
 Data: <08vX&#227;           > 30 38 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002E35875CC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002E358763170, 16 bytes long.
 Data: <x7vX&#227;           > 78 37 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E3587626D0, 16 bytes long.
 Data: <P7vX&#227;           > 50 37 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002E358762E00, 16 bytes long.
 Data: <(7vX&#227;           > 28 37 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E358762A90, 16 bytes long.
 Data: < 7vX&#227;           > 00 37 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E358763260, 16 bytes long.
 Data: <&#216;6vX&#227;           > D8 36 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002E358762F40, 16 bytes long.
 Data: <&#176;6vX&#227;           > B0 36 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002E358763580, 16 bytes long.
 Data: < &#184;uX&#227;           > 80 B8 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002E35875B880, 40 bytes long.
 Data: < 5vX&#227;    	6Z&#227;   > 80 35 76 58 E3 02 00 00 20 09 36 5A E3 02 00 00 
{256} normal block at 0x000002E3587633A0, 16 bytes long.
 Data: < 6vX&#227;           > 90 36 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002E3587629F0, 16 bytes long.
 Data: <h6vX&#227;           > 68 36 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002E35875D1C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002E358763120, 16 bytes long.
 Data: <@6vX&#227;           > 40 36 76 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002E358763640, 992 bytes long.
 Data: < 1vX&#227;   &#192;&#209;uX&#227;   > 20 31 76 58 E3 02 00 00 C0 D1 75 58 E3 02 00 00 
{88} normal block at 0x000002E35875D640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002E358756650, 16 bytes long.
 Data: <&#240;&#184;uX&#227;           > F0 B8 75 58 E3 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002E35875B8F0, 40 bytes long.
 Data: <PfuX&#227;   @&#214;uX&#227;   > 50 66 75 58 E3 02 00 00 40 D6 75 58 E3 02 00 00 
{65} normal block at 0x000002E358757370, 16 bytes long.
 Data: < &#234;k&#156;&#247;           > 80 EA 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002E358756A10, 16 bytes long.
 Data: <@&#233;k&#156;&#247;           > 40 E9 6B 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002E358756970, 16 bytes long.
 Data: <&#248;Wh&#156;&#247;           > F8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002E358756BA0, 16 bytes long.
 Data: <&#216;Wh&#156;&#247;           > D8 57 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002E358756FB0, 16 bytes long.
 Data: <P h&#156;&#247;           > 50 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002E358757000, 16 bytes long.
 Data: <0 h&#156;&#247;           > 30 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002E358756600, 16 bytes long.
 Data: <&#224; h&#156;&#247;           > E0 02 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002E358756740, 16 bytes long.
 Data: <  h&#156;&#247;           > 10 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002E358756DD0, 16 bytes long.
 Data: <p h&#156;&#247;           > 70 04 68 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002E3587569C0, 16 bytes long.
 Data: < &#192;f&#156;&#247;           > 18 C0 66 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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