Task 38644563

Name p38_3_A29_A01_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND9709_0
Workunit 31590054
Created 8 May 2026, 22:11:19 UTC
Sent 8 May 2026, 22:11:23 UTC
Report deadline 13 May 2026, 22:11:23 UTC
Received 9 May 2026, 0:53:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 2 hours 37 min 18 sec
CPU time 2 hours 37 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.88 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:14:38 (28164): wrapper (7.9.26016): starting
17:14:38 (28164): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
17:14:39 (28164): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:14:39 (28164): 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 'M:\BOINC\slots\25\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 'M:\BOINC\slots\25\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
19:49:39 (28164): C:/Windows/system32/cmd.exe exited; CPU time 9438.250000
19:49:39 (28164): 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: 166017589 bytes.
Dumping objects ->
{3835618} normal block at 0x00000150BFAE70E0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835607} normal block at 0x00000150C1812ED0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835596} normal block at 0x00000150C1813AD0, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835585} normal block at 0x00000150C1812A50, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835574} normal block at 0x00000150C1813BF0, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835543} normal block at 0x00000150BFAE6F90, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835532} normal block at 0x00000150BFB4BFA0, 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) : {3835529} normal block at 0x00000150BFADF7A0, 8 bytes long.
 Data: <   &#192;P   > 00 00 06 C0 50 01 00 00 
{3834729} normal block at 0x00000150BFB4C070, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000150BFADF020, 8 bytes long.
 Data: <&#160;T&#130;&#193;P   > A0 54 82 C1 50 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000150BFAD2A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000150BFAD3E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000150BFAE7D50, 16 bytes long.
 Data: <H&#133;&#174;&#191;P           > 48 85 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000150BFAE80C0, 16 bytes long.
 Data: < &#133;&#174;&#191;P           > 20 85 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000150BFAE1530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000150BFAE7850, 16 bytes long.
 Data: <&#248;&#132;&#174;&#191;P           > F8 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000150BFAE8070, 16 bytes long.
 Data: <&#208;&#132;&#174;&#191;P           > D0 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000150BFAE7CB0, 16 bytes long.
 Data: <&#168;&#132;&#174;&#191;P           > A8 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000150BFAE7440, 16 bytes long.
 Data: < &#132;&#174;&#191;P           > 80 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000150BFAE6B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000150BFAE7EE0, 16 bytes long.
 Data: <  &#173;&#191;P           > 98 10 AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000150BFAE1230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000150BFAE8020, 16 bytes long.
 Data: <p &#173;&#191;P           > 70 10 AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000150BFAE76C0, 16 bytes long.
 Data: <H &#173;&#191;P           > 48 10 AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000150BFAE7E40, 16 bytes long.
 Data: <  &#173;&#191;P           > 20 10 AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000150BFAE7C60, 16 bytes long.
 Data: <&#248; &#173;&#191;P           > F8 0F AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000150BFAE7620, 16 bytes long.
 Data: <&#208; &#173;&#191;P           > D0 0F AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000150BFAE7800, 16 bytes long.
 Data: <&#168; &#173;&#191;P           > A8 0F AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000150BFAE1830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000150BFAE7710, 16 bytes long.
 Data: <  &#173;&#191;P           > 80 0F AD BF 50 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000150BFAD0F80, 320 bytes long.
 Data: < w&#174;&#191;P   0 &#174;&#191;P   > 10 77 AE BF 50 01 00 00 30 18 AE BF 50 01 00 00 
{278} normal block at 0x00000150BFAE73F0, 16 bytes long.
 Data: <`&#132;&#174;&#191;P           > 60 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000150BFAE77B0, 16 bytes long.
 Data: <8&#132;&#174;&#191;P           > 38 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000150BFAE1B30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000150BFAE7DA0, 16 bytes long.
 Data: < &#132;&#174;&#191;P           > 10 84 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000150BFAE14D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000150BFAE7FD0, 16 bytes long.
 Data: <X&#131;&#174;&#191;P           > 58 83 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000150BFAE7B20, 16 bytes long.
 Data: <0&#131;&#174;&#191;P           > 30 83 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000150BFAE7BC0, 16 bytes long.
 Data: < &#131;&#174;&#191;P           > 08 83 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000150BFAE7F30, 16 bytes long.
 Data: <&#224;&#130;&#174;&#191;P           > E0 82 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000150BFAE7DF0, 16 bytes long.
 Data: <&#184;&#130;&#174;&#191;P           > B8 82 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000150BFAE78F0, 16 bytes long.
 Data: < &#130;&#174;&#191;P           > 90 82 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000150BFAE7F80, 16 bytes long.
 Data: <@n&#174;&#191;P           > 40 6E AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000150BFAE6E40, 40 bytes long.
 Data: <  &#174;&#191;P    o&#174;&#191;P   > 80 7F AE BF 50 01 00 00 90 6F AE BF 50 01 00 00 
{264} normal block at 0x00000150BFAE7C10, 16 bytes long.
 Data: <p&#130;&#174;&#191;P           > 70 82 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000150BFAE7D00, 16 bytes long.
 Data: <H&#130;&#174;&#191;P           > 48 82 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000150BFAE1A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000150BFAE73A0, 16 bytes long.
 Data: < &#130;&#174;&#191;P           > 20 82 AE BF 50 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000150BFAE8220, 992 bytes long.
 Data: <&#160;s&#174;&#191;P     &#174;&#191;P   > A0 73 AE BF 50 01 00 00 10 1A AE BF 50 01 00 00 
{96} normal block at 0x00000150BFAE20D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000150BFADEFD0, 16 bytes long.
 Data: < &#194;&#172;&#191;P           > 90 C2 AC BF 50 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000150BFACC290, 40 bytes long.
 Data: <&#208;&#239;&#173;&#191;P   &#208; &#174;&#191;P   > D0 EF AD BF 50 01 00 00 D0 20 AE BF 50 01 00 00 
{73} normal block at 0x00000150BFADF110, 16 bytes long.
 Data: < &#234;2`&#246;           > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000150BFADEEE0, 16 bytes long.
 Data: <@&#233;2`&#246;           > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000150BFADF9D0, 16 bytes long.
 Data: <&#248;W/`&#246;           > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000150BFADF430, 16 bytes long.
 Data: <&#216;W/`&#246;           > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000150BFADF7F0, 16 bytes long.
 Data: <P /`&#246;           > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000150BFADFD40, 16 bytes long.
 Data: <0 /`&#246;           > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000150BFADFAC0, 16 bytes long.
 Data: <&#224; /`&#246;           > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000150BFADEF30, 16 bytes long.
 Data: <  /`&#246;           > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000150BFADFDE0, 16 bytes long.
 Data: <p /`&#246;           > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000150BFADF660, 16 bytes long.
 Data: < &#192;-`&#246;           > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra