Task 38640054

Name tnks2_A11_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND8889_0
Workunit 31587497
Created 1 May 2026, 6:38:43 UTC
Sent 1 May 2026, 6:38:50 UTC
Report deadline 6 May 2026, 6:38:50 UTC
Received 2 May 2026, 11:15:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591716
Run time 5 hours 57 min 30 sec
CPU time 5 hours 57 min 30 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 544.79 MB
Peak swap size 11.19 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:23:48 (31212): wrapper (7.9.26016): starting
07:23:48 (31212): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A10_0.pdb
QB_A11_A10_0.xml
QB_A11_A10.inpcrd
QB_A11_A10_input.yaml
QB_A11_A10.pdb
QB_A11_A10.prmtop
QB_A11_A10_sys.xml
run.bat
run.sh
07:23:49 (31212): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:23:49 (31212): 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\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:\Boinc\005\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
13:14:53 (31212): C:/Windows/system32/cmd.exe exited; CPU time 21450.093750
13:14:53 (31212): 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: 545421839 bytes.
Dumping objects ->
{3835217} normal block at 0x00000288CC010D10, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x00000288CC152880, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x00000288CC1532A0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835184} normal block at 0x00000288CC152D00, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x00000288CC153C60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x00000288CC010BC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x00000288CC030110, 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 0x00000288CA366650, 8 bytes long.
 Data: <  ,&#202;    > 00 00 2C CA 88 02 00 00 
{3834530} normal block at 0x00000288CC030790, 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 0x00000288CA366AB0, 8 bytes long.
 Data: < e &#204;    > 90 65 1D CC 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000288CA371870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000288CA36C770, 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 0x00000288CA373080, 16 bytes long.
 Data: <h97&#202;            > 68 39 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000288CA3733F0, 16 bytes long.
 Data: <@97&#202;            > 40 39 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000288CA36CB60, 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 0x00000288CA372FE0, 16 bytes long.
 Data: < 97&#202;            > 18 39 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000288CA372CC0, 16 bytes long.
 Data: <&#240;87&#202;            > F0 38 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000288CA3732B0, 16 bytes long.
 Data: <&#200;87&#202;            > C8 38 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000288CA372C20, 16 bytes long.
 Data: <&#160;87&#202;            > A0 38 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000288CA36B500, 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 0x00000288CA372F90, 16 bytes long.
 Data: < &#199;6&#202;            > 08 C7 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000288CA36D7C0, 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 0x00000288CA372E50, 16 bytes long.
 Data: <&#224;&#198;6&#202;            > E0 C6 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000288CA373120, 16 bytes long.
 Data: <&#184;&#198;6&#202;            > B8 C6 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000288CA373170, 16 bytes long.
 Data: < &#198;6&#202;            > 90 C6 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000288CA373030, 16 bytes long.
 Data: <h&#198;6&#202;            > 68 C6 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000288CA3728B0, 16 bytes long.
 Data: <@&#198;6&#202;            > 40 C6 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000288CA372EA0, 16 bytes long.
 Data: < &#198;6&#202;            > 18 C6 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000288CA36D640, 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 0x00000288CA372BD0, 16 bytes long.
 Data: <&#240;&#197;6&#202;            > F0 C5 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000288CA36C5F0, 320 bytes long.
 Data: <&#208;+7&#202;    @&#214;6&#202;    > D0 2B 37 CA 88 02 00 00 40 D6 36 CA 88 02 00 00 
{270} normal block at 0x00000288CA372B30, 16 bytes long.
 Data: < 87&#202;            > 80 38 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000288CA372F40, 16 bytes long.
 Data: <X87&#202;            > 58 38 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000288CA36CA40, 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 0x00000288CA3734E0, 16 bytes long.
 Data: <087&#202;            > 30 38 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000288CA36D160, 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 0x00000288CA372770, 16 bytes long.
 Data: <x77&#202;            > 78 37 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000288CA372810, 16 bytes long.
 Data: <P77&#202;            > 50 37 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000288CA3729A0, 16 bytes long.
 Data: <(77&#202;            > 28 37 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000288CA372AE0, 16 bytes long.
 Data: < 77&#202;            > 00 37 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000288CA373530, 16 bytes long.
 Data: <&#216;67&#202;            > D8 36 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000288CA3727C0, 16 bytes long.
 Data: <&#176;67&#202;            > B0 36 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000288CA373440, 16 bytes long.
 Data: <p&#181;6&#202;            > 70 B5 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000288CA36B570, 40 bytes long.
 Data: <@47&#202;    &#192;  &#204;    > 40 34 37 CA 88 02 00 00 C0 0B 01 CC 88 02 00 00 
{256} normal block at 0x00000288CA372720, 16 bytes long.
 Data: < 67&#202;            > 90 36 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000288CA3726D0, 16 bytes long.
 Data: <h67&#202;            > 68 36 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000288CA36D400, 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 0x00000288CA3735D0, 16 bytes long.
 Data: <@67&#202;            > 40 36 37 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000288CA373640, 992 bytes long.
 Data: <&#208;57&#202;     &#212;6&#202;    > D0 35 37 CA 88 02 00 00 00 D4 36 CA 88 02 00 00 
{88} normal block at 0x00000288CA36D460, 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 0x00000288CA366C90, 16 bytes long.
 Data: <0&#183;6&#202;            > 30 B7 36 CA 88 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000288CA36B730, 40 bytes long.
 Data: < l6&#202;    `&#212;6&#202;    > 90 6C 36 CA 88 02 00 00 60 D4 36 CA 88 02 00 00 
{65} normal block at 0x00000288CA367320, 16 bytes long.
 Data: < &#234;&#205;&#190;&#246;           > 80 EA CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000288CA367230, 16 bytes long.
 Data: <@&#233;&#205;&#190;&#246;           > 40 E9 CD BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000288CA3672D0, 16 bytes long.
 Data: <&#248;W&#202;&#190;&#246;           > F8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000288CA3671E0, 16 bytes long.
 Data: <&#216;W&#202;&#190;&#246;           > D8 57 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000288CA3670A0, 16 bytes long.
 Data: <P &#202;&#190;&#246;           > 50 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000288CA366F10, 16 bytes long.
 Data: <0 &#202;&#190;&#246;           > 30 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000288CA367550, 16 bytes long.
 Data: <&#224; &#202;&#190;&#246;           > E0 02 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000288CA366A10, 16 bytes long.
 Data: <  &#202;&#190;&#246;           > 10 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000288CA367280, 16 bytes long.
 Data: <p &#202;&#190;&#246;           > 70 04 CA BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000288CA366DD0, 16 bytes long.
 Data: < &#192;&#200;&#190;&#246;           > 18 C0 C8 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra