Task 38609510

Name CDK2_A08_A10_r0_3-QUICO_ATM_OpenFF_CDK2-2-6-RND2652_0
Workunit 31562553
Created 15 Apr 2026, 0:15:19 UTC
Sent 15 Apr 2026, 0:15:27 UTC
Report deadline 20 Apr 2026, 0:15:27 UTC
Received 15 Apr 2026, 9:59:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603954
Run time 9 hours 37 min 24 sec
CPU time 8 hours 59 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 844.79 MB
Peak swap size 13.12 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
17:22:22 (11732): wrapper (7.9.26016): starting
17:22:22 (11732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
17:22:23 (11732): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:22:23 (11732): 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
02:59:11 (11732): C:/Windows/system32/cmd.exe exited; CPU time 32377.265625
02:59:11 (11732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 481623247 bytes.
Dumping objects ->
{3835273} normal block at 0x000001AAD0261090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001AAD0260A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x000001AAD0261020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x000001AAD0261100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001AAD0260D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x000001AAD03116E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835185} normal block at 0x000001AACE71B640, 8 bytes long.
 Data: <  n&#206;&#170;   > 00 00 6E CE AA 01 00 00 
{3833951} normal block at 0x000001AACE71BBE0, 8 bytes long.
 Data: <&#176;rr&#206;&#170;   > B0 72 72 CE AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001AACE714CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AACE7278E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001AACE727D50, 16 bytes long.
 Data: <&#168; r&#206;&#170;           > A8 8F 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AACE728750, 16 bytes long.
 Data: <  r&#206;&#170;           > 80 8F 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AACE7224D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001AACE728610, 16 bytes long.
 Data: <X r&#206;&#170;           > 58 8F 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AACE727F80, 16 bytes long.
 Data: <0 r&#206;&#170;           > 30 8F 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AACE727AD0, 16 bytes long.
 Data: <  r&#206;&#170;           > 08 8F 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AACE727DF0, 16 bytes long.
 Data: <&#224;&#142;r&#206;&#170;           > E0 8E 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AACE7208D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001AACE7282F0, 16 bytes long.
 Data: <xxr&#206;&#170;           > 78 78 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AACE722470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001AACE728840, 16 bytes long.
 Data: <Pxr&#206;&#170;           > 50 78 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AACE7282A0, 16 bytes long.
 Data: <(xr&#206;&#170;           > 28 78 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AACE7285C0, 16 bytes long.
 Data: < xr&#206;&#170;           > 00 78 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AACE728520, 16 bytes long.
 Data: <&#216;wr&#206;&#170;           > D8 77 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AACE728700, 16 bytes long.
 Data: <&#176;wr&#206;&#170;           > B0 77 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AACE727A80, 16 bytes long.
 Data: < wr&#206;&#170;           > 88 77 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AACE721B70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001AACE728390, 16 bytes long.
 Data: <`wr&#206;&#170;           > 60 77 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AACE727760, 320 bytes long.
 Data: < &#131;r&#206;&#170;   p r&#206;&#170;   > 90 83 72 CE AA 01 00 00 70 1B 72 CE AA 01 00 00 
{271} normal block at 0x000001AACE728250, 16 bytes long.
 Data: <&#192;&#142;r&#206;&#170;           > C0 8E 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AACE728200, 16 bytes long.
 Data: < &#142;r&#206;&#170;           > 98 8E 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AACE722590, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001AACE7281B0, 16 bytes long.
 Data: <p&#142;r&#206;&#170;           > 70 8E 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AACE7222F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001AACE727BC0, 16 bytes long.
 Data: <&#184; r&#206;&#170;           > B8 8D 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AACE7279E0, 16 bytes long.
 Data: <  r&#206;&#170;           > 90 8D 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AACE727F30, 16 bytes long.
 Data: <h r&#206;&#170;           > 68 8D 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AACE727EE0, 16 bytes long.
 Data: <@ r&#206;&#170;           > 40 8D 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AACE7286B0, 16 bytes long.
 Data: <  r&#206;&#170;           > 18 8D 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AACE728160, 16 bytes long.
 Data: <&#240;&#140;r&#206;&#170;           > F0 8C 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AACE727D00, 16 bytes long.
 Data: <  r&#206;&#170;           > 10 0E 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AACE720E10, 40 bytes long.
 Data: < }r&#206;&#170;   &#224; 1&#208;&#170;   > 00 7D 72 CE AA 01 00 00 E0 16 31 D0 AA 01 00 00 
{257} normal block at 0x000001AACE728480, 16 bytes long.
 Data: <&#208;&#140;r&#206;&#170;           > D0 8C 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AACE7288E0, 16 bytes long.
 Data: <&#168;&#140;r&#206;&#170;           > A8 8C 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AACE722170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001AACE728660, 16 bytes long.
 Data: < &#140;r&#206;&#170;           > 80 8C 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AACE728C80, 992 bytes long.
 Data: <`&#134;r&#206;&#170;   p!r&#206;&#170;   > 60 86 72 CE AA 01 00 00 70 21 72 CE AA 01 00 00 
{89} normal block at 0x000001AACE721ED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001AACE71B5F0, 16 bytes long.
 Data: <` r&#206;&#170;           > 60 08 72 CE AA 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001AACE720860, 40 bytes long.
 Data: <&#240;&#181;q&#206;&#170;   &#208; r&#206;&#170;   > F0 B5 71 CE AA 01 00 00 D0 1E 72 CE AA 01 00 00 
{66} normal block at 0x000001AACE71AF10, 16 bytes long.
 Data: < &#234; (&#247;           > 80 EA 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AACE71B500, 16 bytes long.
 Data: <@&#233; (&#247;           > 40 E9 17 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AACE71BB40, 16 bytes long.
 Data: <&#248;W (&#247;           > F8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AACE71B0A0, 16 bytes long.
 Data: <&#216;W (&#247;           > D8 57 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AACE71B6E0, 16 bytes long.
 Data: <P  (&#247;           > 50 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AACE71B4B0, 16 bytes long.
 Data: <0  (&#247;           > 30 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AACE71B3C0, 16 bytes long.
 Data: <&#224;  (&#247;           > E0 02 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AACE71BAF0, 16 bytes long.
 Data: <   (&#247;           > 10 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AACE71B410, 16 bytes long.
 Data: <p  (&#247;           > 70 04 14 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AACE71AE70, 16 bytes long.
 Data: < &#192; (&#247;           > 18 C0 12 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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