Task 38613842

Name CDK2_A03_A02_r0_5-QUICO_ATM_OpenFF_CDK2-4-6-RND3120_0
Workunit 31566262
Created 17 Apr 2026, 2:48:13 UTC
Sent 17 Apr 2026, 2:48:15 UTC
Report deadline 22 Apr 2026, 2:48:15 UTC
Received 17 Apr 2026, 21:29:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 5 hours 21 min 52 sec
CPU time 4 hours 44 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 815.49 MB
Peak swap size 13.31 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:08:21 (39000): wrapper (7.9.26016): starting
18:08:21 (39000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
18:08:23 (39000): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:23 (39000): 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\3\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\3\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
23:29:18 (39000): C:/Windows/system32/cmd.exe exited; CPU time 17057.640625
23:29:18 (39000): 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: 583653801 bytes.
Dumping objects ->
{3835246} normal block at 0x00000178837E6230, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x00000178855B5060, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x00000178855B5D20, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x00000178855B56C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x00000178855B5D80, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x00000178837E5F20, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x000001788382E3F0, 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) : {3835157} normal block at 0x00000178837DCD70, 8 bytes long.
 Data: <  &#205;&#131;x   > 00 00 CD 83 78 01 00 00 
{3834543} normal block at 0x000001788382D890, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x00000178837DD130, 8 bytes long.
 Data: <01\&#133;x   > 30 31 5C 85 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000178837D0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000178837D21C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000178837E4CD0, 16 bytes long.
 Data: < \~&#131;x           > 88 5C 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000178837E4BE0, 16 bytes long.
 Data: <`\~&#131;x           > 60 5C 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000178837E1040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000178837E4FA0, 16 bytes long.
 Data: <8\~&#131;x           > 38 5C 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000178837E50E0, 16 bytes long.
 Data: < \~&#131;x           > 10 5C 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000178837E5090, 16 bytes long.
 Data: <&#232;[~&#131;x           > E8 5B 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000178837E4C80, 16 bytes long.
 Data: <&#192;[~&#131;x           > C0 5B 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000178837E64D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000178837E4E60, 16 bytes long.
 Data: <8 }&#131;x           > 38 05 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000178837E07A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000178837E5360, 16 bytes long.
 Data: <  }&#131;x           > 10 05 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000178837E4B90, 16 bytes long.
 Data: <&#232; }&#131;x           > E8 04 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000178837E4F50, 16 bytes long.
 Data: <&#192; }&#131;x           > C0 04 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000178837E4780, 16 bytes long.
 Data: <  }&#131;x           > 98 04 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000178837E4A00, 16 bytes long.
 Data: <p }&#131;x           > 70 04 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000178837E4E10, 16 bytes long.
 Data: <H }&#131;x           > 48 04 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000178837E0B60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000178837E4690, 16 bytes long.
 Data: <  }&#131;x           > 20 04 7D 83 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000178837D0420, 320 bytes long.
 Data: < F~&#131;x   ` ~&#131;x   > 90 46 7E 83 78 01 00 00 60 0B 7E 83 78 01 00 00 
{266} normal block at 0x00000178837E4AF0, 16 bytes long.
 Data: <&#160;[~&#131;x           > A0 5B 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000178837E4A50, 16 bytes long.
 Data: <x[~&#131;x           > 78 5B 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000178837E0AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000178837E5130, 16 bytes long.
 Data: <P[~&#131;x           > 50 5B 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000178837E0B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000178837E49B0, 16 bytes long.
 Data: < Z~&#131;x           > 98 5A 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000178837E4EB0, 16 bytes long.
 Data: <pZ~&#131;x           > 70 5A 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000178837E4C30, 16 bytes long.
 Data: <HZ~&#131;x           > 48 5A 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000178837E4F00, 16 bytes long.
 Data: < Z~&#131;x           > 20 5A 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000178837E4B40, 16 bytes long.
 Data: <&#248;Y~&#131;x           > F8 59 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000178837E45F0, 16 bytes long.
 Data: <&#208;Y~&#131;x           > D0 59 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000178837E4960, 16 bytes long.
 Data: <@&#236;|&#131;x           > 40 EC 7C 83 78 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000178837CEC40, 40 bytes long.
 Data: <`I~&#131;x    _~&#131;x   > 60 49 7E 83 78 01 00 00 20 5F 7E 83 78 01 00 00 
{252} normal block at 0x00000178837E45A0, 16 bytes long.
 Data: <&#176;Y~&#131;x           > B0 59 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000178837E4820, 16 bytes long.
 Data: < Y~&#131;x           > 88 59 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000178837E0740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000178837E5040, 16 bytes long.
 Data: <`Y~&#131;x           > 60 59 7E 83 78 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000178837E5960, 992 bytes long.
 Data: <@P~&#131;x   @ ~&#131;x   > 40 50 7E 83 78 01 00 00 40 07 7E 83 78 01 00 00 
{84} normal block at 0x00000178837E0C20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000178837DCF50, 16 bytes long.
 Data: < &#196;|&#131;x           > 00 C4 7C 83 78 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000178837CC400, 40 bytes long.
 Data: <P&#207;}&#131;x     ~&#131;x   > 50 CF 7D 83 78 01 00 00 20 0C 7E 83 78 01 00 00 
{61} normal block at 0x00000178837DD0E0, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000178837DD9A0, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000178837DD540, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000178837DDA40, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000178837DD270, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000178837DCC30, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000178837DD720, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000178837DCF00, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000178837DD3B0, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000178837DD950, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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