Task 38612888

Name CDK2_A06_A05_r0_5-QUICO_ATM_OpenFF_CDK2-3-6-RND9450_0
Workunit 31565447
Created 16 Apr 2026, 13:03:55 UTC
Sent 16 Apr 2026, 13:04:00 UTC
Report deadline 21 Apr 2026, 13:04:00 UTC
Received 17 Apr 2026, 16:22:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 15 hours 0 min 43 sec
CPU time 15 hours 0 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 857.13 MB
Peak swap size 12.91 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:21:29 (70048): wrapper (7.9.26016): starting
10:21:29 (70048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
10:21:30 (70048): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:21:30 (70048): 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
01:21:06 (70048): C:/Windows/system32/cmd.exe exited; CPU time 54043.218750
01:21:06 (70048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 892581783 bytes.
Dumping objects ->
{3835580} normal block at 0x00000271EE2E4140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x00000271EE2E3DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x00000271EC175750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x00000271EC1753D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000271EC1756E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x00000271EE25A920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000271EE26EFF0, 104 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) : {3835491} normal block at 0x00000271EC16E530, 8 bytes long.
 Data: <    q   > 00 00 14 EC 71 02 00 00 
{3834777} normal block at 0x00000271EE26EDE0, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x00000271EC16E300, 8 bytes long.
 Data: <p=+ q   > 70 3D 2B EE 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x00000271EC1618F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000271EC162B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x00000271EC176EC0, 16 bytes long.
 Data: <Xr  q           > 58 72 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000271EC176BF0, 16 bytes long.
 Data: <0r  q           > 30 72 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000271EC170550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x00000271EC176100, 16 bytes long.
 Data: < r  q           > 08 72 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000271EC1768D0, 16 bytes long.
 Data: < q  q           > E0 71 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000271EC176D30, 16 bytes long.
 Data: <&#184;q  q           > B8 71 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000271EC176C90, 16 bytes long.
 Data: < q  q           > 90 71 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000271EC175830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x00000271EC176BA0, 16 bytes long.
 Data: <(&#187;  q           > 28 BB 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271EC1705B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x00000271EC175F70, 16 bytes long.
 Data: < &#187;  q           > 00 BB 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271EC176B00, 16 bytes long.
 Data: <&#216;&#186;  q           > D8 BA 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000271EC176DD0, 16 bytes long.
 Data: <&#176;&#186;  q           > B0 BA 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271EC176A60, 16 bytes long.
 Data: < &#186;  q           > 88 BA 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000271EC176650, 16 bytes long.
 Data: <`&#186;  q           > 60 BA 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000271EC176CE0, 16 bytes long.
 Data: <8&#186;  q           > 38 BA 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271EC16FF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x00000271EC176D80, 16 bytes long.
 Data: < &#186;  q           > 10 BA 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271EC15BA10, 320 bytes long.
 Data: < m  q   P   q   > 80 6D 17 EC 71 02 00 00 50 FF 16 EC 71 02 00 00 
{283} normal block at 0x00000271EC176920, 16 bytes long.
 Data: <pq  q           > 70 71 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000271EC176970, 16 bytes long.
 Data: <Hq  q           > 48 71 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271EC16FEF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x00000271EC176880, 16 bytes long.
 Data: < q  q           > 20 71 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271EC1704F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x00000271EC176830, 16 bytes long.
 Data: <hp  q           > 68 70 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271EC176600, 16 bytes long.
 Data: <@p  q           > 40 70 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271EC176A10, 16 bytes long.
 Data: < p  q           > 18 70 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000271EC176E70, 16 bytes long.
 Data: < o  q           > F0 6F 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271EC176790, 16 bytes long.
 Data: <&#200;o  q           > C8 6F 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000271EC176290, 16 bytes long.
 Data: < o  q           > A0 6F 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271EC1764C0, 16 bytes long.
 Data: < Y  q           > F0 59 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000271EC1759F0, 40 bytes long.
 Data: <&#192;d  q    &#169;% q   > C0 64 17 EC 71 02 00 00 20 A9 25 EE 71 02 00 00 
{269} normal block at 0x00000271EC1767E0, 16 bytes long.
 Data: < o  q           > 80 6F 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271EC1765B0, 16 bytes long.
 Data: <Xo  q           > 58 6F 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000271EC1708B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000271EC1769C0, 16 bytes long.
 Data: <0o  q           > 30 6F 17 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000271EC176F30, 992 bytes long.
 Data: <&#192;i  q   &#176;   q   > C0 69 17 EC 71 02 00 00 B0 08 17 EC 71 02 00 00 
{101} normal block at 0x00000271EC1701F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x00000271EC16DA40, 16 bytes long.
 Data: < &#205;  q           > 00 CD 15 EC 71 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x00000271EC15CD00, 40 bytes long.
 Data: <@&#218;  q       q   > 40 DA 16 EC 71 02 00 00 F0 01 17 EC 71 02 00 00 
{76} normal block at 0x00000271EC16E7B0, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000271EC16E490, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000271EC16E710, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000271EC16E350, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000271EC16DE50, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000271EC16DDB0, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000271EC16DBD0, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000271EC16E210, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000271EC16D9F0, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271EC16DD60, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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