Task 38621143

Name CDK2_A03_A04_r0_5-QUICO_ATM_OpenFF_CDK2-1-6-RND8515_2
Workunit 31562423
Created 19 Apr 2026, 22:58:34 UTC
Sent 19 Apr 2026, 22:58:44 UTC
Report deadline 24 Apr 2026, 22:58:44 UTC
Received 20 Apr 2026, 13:34:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 4 hours 57 min 32 sec
CPU time 4 hours 56 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 814.34 MB
Peak swap size 8.54 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:25:29 (54764): wrapper (7.9.26016): starting
19:25:29 (54764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
19:25:30 (54764): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:25:30 (54764): 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
00:22:21 (54764): C:/Windows/system32/cmd.exe exited; CPU time 17798.468750
00:22:21 (54764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 344529455 bytes.
Dumping objects ->
{3835219} normal block at 0x0000022999334140, 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 0x0000022999334060, 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 0x0000022999333F80, 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 0x0000022999334290, 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 0x00000229993345A0, 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 0x000002299B0A8780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000002299B0BDAA0, 102 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) : {3835130} normal block at 0x000002299932C9B0, 8 bytes long.
 Data: <  &#215;&#154;)   > 00 00 D7 9A 29 02 00 00 
{3834528} normal block at 0x000002299B0BE390, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002299932D630, 8 bytes long.
 Data: <`8 &#155;)   > 60 38 10 9B 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000229993211D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002299931C860, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000022999334F30, 16 bytes long.
 Data: < ^3 )           > 08 5E 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022999334F80, 16 bytes long.
 Data: <&#224;]3 )           > E0 5D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022999330680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000022999335840, 16 bytes long.
 Data: <&#184;]3 )           > B8 5D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022999335750, 16 bytes long.
 Data: < ]3 )           > 90 5D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022999334C60, 16 bytes long.
 Data: <h]3 )           > 68 5D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022999334C10, 16 bytes long.
 Data: <@]3 )           > 40 5D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229993343E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000022999334DF0, 16 bytes long.
 Data: <X 2 )           > 58 0F 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022999330C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000229993358E0, 16 bytes long.
 Data: <0 2 )           > 30 0F 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022999335390, 16 bytes long.
 Data: <  2 )           > 08 0F 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022999334D50, 16 bytes long.
 Data: <&#224; 2 )           > E0 0E 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229993356B0, 16 bytes long.
 Data: <&#184; 2 )           > B8 0E 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022999334E40, 16 bytes long.
 Data: <  2 )           > 90 0E 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022999334EE0, 16 bytes long.
 Data: <h 2 )           > 68 0E 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022999330620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000022999335660, 16 bytes long.
 Data: <@ 2 )           > 40 0E 32 99 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022999320E40, 320 bytes long.
 Data: <`V3 )     3 )   > 60 56 33 99 29 02 00 00 20 06 33 99 29 02 00 00 
{269} normal block at 0x0000022999335520, 16 bytes long.
 Data: < ]3 )           > 20 5D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022999334BC0, 16 bytes long.
 Data: <&#248;\3 )           > F8 5C 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002299932FEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000022999334B70, 16 bytes long.
 Data: <&#208;\3 )           > D0 5C 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002299932FF60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000022999334DA0, 16 bytes long.
 Data: < \3 )           > 18 5C 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022999334B20, 16 bytes long.
 Data: <&#240;[3 )           > F0 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229993354D0, 16 bytes long.
 Data: <&#200;[3 )           > C8 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022999335610, 16 bytes long.
 Data: <&#160;[3 )           > A0 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000229993355C0, 16 bytes long.
 Data: <x[3 )           > 78 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022999335160, 16 bytes long.
 Data: <P[3 )           > 50 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000229993357F0, 16 bytes long.
 Data: <&#240;?3 )           > F0 3F 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022999333FF0, 40 bytes long.
 Data: <&#240;W3 )    &#135; &#155;)   > F0 57 33 99 29 02 00 00 80 87 0A 9B 29 02 00 00 
{255} normal block at 0x0000022999335700, 16 bytes long.
 Data: <0[3 )           > 30 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022999335A70, 16 bytes long.
 Data: < [3 )           > 08 5B 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022999330260, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000022999335A20, 16 bytes long.
 Data: <&#224;Z3 )           > E0 5A 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022999335AE0, 992 bytes long.
 Data: < Z3 )   ` 3 )   > 20 5A 33 99 29 02 00 00 60 02 33 99 29 02 00 00 
{87} normal block at 0x0000022999330560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002299932D540, 16 bytes long.
 Data: <P&#248;1 )           > 50 F8 31 99 29 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002299931F850, 40 bytes long.
 Data: <@&#213;2 )   ` 3 )   > 40 D5 32 99 29 02 00 00 60 05 33 99 29 02 00 00 
{64} normal block at 0x000002299932CB40, 16 bytes long.
 Data: < &#234;&#229;&#254;&#246;           > 80 EA E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002299932D360, 16 bytes long.
 Data: <@&#233;&#229;&#254;&#246;           > 40 E9 E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002299932D4F0, 16 bytes long.
 Data: <&#248;W&#226;&#254;&#246;           > F8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002299932D3B0, 16 bytes long.
 Data: <&#216;W&#226;&#254;&#246;           > D8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002299932CD20, 16 bytes long.
 Data: <P &#226;&#254;&#246;           > 50 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002299932CCD0, 16 bytes long.
 Data: <0 &#226;&#254;&#246;           > 30 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002299932C8C0, 16 bytes long.
 Data: <&#224; &#226;&#254;&#246;           > E0 02 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002299932D220, 16 bytes long.
 Data: <  &#226;&#254;&#246;           > 10 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002299932D310, 16 bytes long.
 Data: <p &#226;&#254;&#246;           > 70 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002299932C870, 16 bytes long.
 Data: < &#192;&#224;&#254;&#246;           > 18 C0 E0 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra