Task 38617811

Name hif2a_2_A20_A09_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND3489_0
Workunit 31569407
Created 18 Apr 2026, 7:29:29 UTC
Sent 18 Apr 2026, 7:29:44 UTC
Report deadline 23 Apr 2026, 7:29:44 UTC
Received 19 Apr 2026, 2:07:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 4 hours 23 min 16 sec
CPU time 4 hours 23 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 447.30 MB
Peak swap size 9.44 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
23:57:09 (8688): wrapper (7.9.26016): starting
23:57:09 (8688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
23:57:11 (8688): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:57:11 (8688): 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
04:07:11 (8688): C:/Windows/system32/cmd.exe exited; CPU time 15796.312500
04:07:11 (8688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 147465845 bytes.
Dumping objects ->
{3835306} normal block at 0x00000225FC400A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x00000225FC4012C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000225FC401170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x00000225FC400A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000225FC4014F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x00000225FC4F3DE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000225FC444730, 180 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) : {3835217} normal block at 0x00000225FA877420, 8 bytes long.
 Data: <  }&#250;%   > 00 00 7D FA 25 02 00 00 
{3834572} normal block at 0x00000225FC444CD0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000225FA877830, 8 bytes long.
 Data: <&#128; U&#252;%   > 80 0B 55 FC 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000225FA881280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000225FA865BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000225FA882FE0, 16 bytes long.
 Data: <&#184;4 &#250;%           > B8 34 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000225FA882F90, 16 bytes long.
 Data: <&#144;4 &#250;%           > 90 34 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000225FA87DAB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000225FA883030, 16 bytes long.
 Data: <h4 &#250;%           > 68 34 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000225FA882F40, 16 bytes long.
 Data: <@4 &#250;%           > 40 34 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000225FA882270, 16 bytes long.
 Data: < 4 &#250;%           > 18 34 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000225FA882EA0, 16 bytes long.
 Data: <&#240;3 &#250;%           > F0 33 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000225FA87C0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000225FA882CC0, 16 bytes long.
 Data: <x[&#134;&#250;%           > 78 5B 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000225FA87D690, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000225FA882D60, 16 bytes long.
 Data: <P[&#134;&#250;%           > 50 5B 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000225FA8830D0, 16 bytes long.
 Data: <([&#134;&#250;%           > 28 5B 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000225FA882310, 16 bytes long.
 Data: < [&#134;&#250;%           > 00 5B 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000225FA882C70, 16 bytes long.
 Data: <&#216;Z&#134;&#250;%           > D8 5A 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000225FA8825E0, 16 bytes long.
 Data: <&#176;Z&#134;&#250;%           > B0 5A 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000225FA882900, 16 bytes long.
 Data: < Z&#134;&#250;%           > 88 5A 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000225FA87D270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000225FA882C20, 16 bytes long.
 Data: <`Z&#134;&#250;%           > 60 5A 86 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000225FA865A60, 320 bytes long.
 Data: < , &#250;%   p&#210;&#135;&#250;%   > 20 2C 88 FA 25 02 00 00 70 D2 87 FA 25 02 00 00 
{268} normal block at 0x00000225FA8828B0, 16 bytes long.
 Data: <&#208;3 &#250;%           > D0 33 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000225FA882BD0, 16 bytes long.
 Data: <&#168;3 &#250;%           > A8 33 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000225FA87D390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000225FA882540, 16 bytes long.
 Data: <&#128;3 &#250;%           > 80 33 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000225FA87E050, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000225FA882220, 16 bytes long.
 Data: <&#200;2 &#250;%           > C8 32 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000225FA882450, 16 bytes long.
 Data: <&#160;2 &#250;%           > A0 32 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000225FA882360, 16 bytes long.
 Data: <x2 &#250;%           > 78 32 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000225FA882EF0, 16 bytes long.
 Data: <P2 &#250;%           > 50 32 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000225FA882D10, 16 bytes long.
 Data: <(2 &#250;%           > 28 32 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000225FA882590, 16 bytes long.
 Data: < 2 &#250;%           > 00 32 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000225FA882810, 16 bytes long.
 Data: <&#192;&#191;&#135;&#250;%           > C0 BF 87 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000225FA87BFC0, 40 bytes long.
 Data: < ( &#250;%   &#224;=O&#252;%   > 10 28 88 FA 25 02 00 00 E0 3D 4F FC 25 02 00 00 
{254} normal block at 0x00000225FA882B80, 16 bytes long.
 Data: <&#224;1 &#250;%           > E0 31 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000225FA882E50, 16 bytes long.
 Data: <&#184;1 &#250;%           > B8 31 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000225FA87D630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000225FA882B30, 16 bytes long.
 Data: <&#144;1 &#250;%           > 90 31 88 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000225FA883190, 992 bytes long.
 Data: <0+ &#250;%   0&#214;&#135;&#250;%   > 30 2B 88 FA 25 02 00 00 30 D6 87 FA 25 02 00 00 
{86} normal block at 0x00000225FA87D870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000225FA878050, 16 bytes long.
 Data: <&#224;&#190;&#135;&#250;%           > E0 BE 87 FA 25 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000225FA87BEE0, 40 bytes long.
 Data: <P&#128;&#135;&#250;%   p&#216;&#135;&#250;%   > 50 80 87 FA 25 02 00 00 70 D8 87 FA 25 02 00 00 
{63} normal block at 0x00000225FA877470, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000225FA877510, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000225FA877F10, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000225FA877970, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000225FA877380, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000225FA8776A0, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000225FA8779C0, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000225FA877C90, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000225FA877150, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000225FA8778D0, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra