Task 38611925

Name CDK2_A03_A01_r0_3-QUICO_ATM_OpenFF_CDK2-2-6-RND2080_0
Workunit 31564588
Created 16 Apr 2026, 1:00:22 UTC
Sent 16 Apr 2026, 1:00:24 UTC
Report deadline 21 Apr 2026, 1:00:24 UTC
Received 16 Apr 2026, 12:54:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 8 hours 8 min 57 sec
CPU time 7 hours 38 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 800.73 MB
Peak swap size 13.10 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:42:55 (6476): wrapper (7.9.26016): starting
23:42:55 (6476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
23:42:57 (6476): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:42:57 (6476): 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
07:51:13 (6476): C:/Windows/system32/cmd.exe exited; CPU time 27529.031250
07:51:13 (6476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 351614229 bytes.
Dumping objects ->
{3835564} normal block at 0x000001346BE14BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001346BE14A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001346BE15070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001346BE15150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001346BE14F20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001346DB3DF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001346DBDA180, 235 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) : {3835475} normal block at 0x000001346BE0E110, 8 bytes long.
 Data: <  =l4   > 00 00 3D 6C 34 01 00 00 
{3834699} normal block at 0x000001346DBDA050, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001346BE0D8F0, 8 bytes long.
 Data: < &#221;&#227;k4   > 10 DD E3 6B 34 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001346BE02BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001346BDFF6E0, 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 0x000001346BE15820, 16 bytes long.
 Data: <x &#225;k4           > 78 0B E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001346BE165E0, 16 bytes long.
 Data: <P &#225;k4           > 50 0B E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001346BE11650, 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 0x000001346BE16540, 16 bytes long.
 Data: <( &#225;k4           > 28 0B E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001346BE157D0, 16 bytes long.
 Data: <  &#225;k4           > 00 0B E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001346BE159B0, 16 bytes long.
 Data: <&#216; &#225;k4           > D8 0A E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001346BE16090, 16 bytes long.
 Data: <&#176; &#225;k4           > B0 0A E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001346BDFBDF0, 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 0x000001346BE16180, 16 bytes long.
 Data: <8 &#224;k4           > 38 0D E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001346BE112F0, 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 0x000001346BE15C30, 16 bytes long.
 Data: <  &#224;k4           > 10 0D E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001346BE164F0, 16 bytes long.
 Data: <&#232; &#224;k4           > E8 0C E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001346BE16590, 16 bytes long.
 Data: <&#192; &#224;k4           > C0 0C E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001346BE15960, 16 bytes long.
 Data: <  &#224;k4           > 98 0C E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001346BE15BE0, 16 bytes long.
 Data: <p &#224;k4           > 70 0C E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001346BE164A0, 16 bytes long.
 Data: <H &#224;k4           > 48 0C E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001346BE11B90, 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 0x000001346BE15E60, 16 bytes long.
 Data: <  &#224;k4           > 20 0C E0 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001346BE00C20, 320 bytes long.
 Data: <`^&#225;k4     &#225;k4   > 60 5E E1 6B 34 01 00 00 90 1B E1 6B 34 01 00 00 
{271} normal block at 0x000001346BE15C80, 16 bytes long.
 Data: <  &#225;k4           > 90 0A E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001346BE15FF0, 16 bytes long.
 Data: <h &#225;k4           > 68 0A E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001346BE11B30, 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 0x000001346BE15F00, 16 bytes long.
 Data: <@ &#225;k4           > 40 0A E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001346BE11110, 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 0x000001346BE156E0, 16 bytes long.
 Data: < 	&#225;k4           > 88 09 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001346BE15AA0, 16 bytes long.
 Data: <`	&#225;k4           > 60 09 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001346BE16040, 16 bytes long.
 Data: <8	&#225;k4           > 38 09 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001346BE15B90, 16 bytes long.
 Data: < 	&#225;k4           > 10 09 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001346BE160E0, 16 bytes long.
 Data: <&#232; &#225;k4           > E8 08 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001346BE15FA0, 16 bytes long.
 Data: <&#192; &#225;k4           > C0 08 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001346BE16360, 16 bytes long.
 Data: <`&#190;&#223;k4           > 60 BE DF 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001346BDFBE60, 40 bytes long.
 Data: <`c&#225;k4    &#223;&#179;m4   > 60 63 E1 6B 34 01 00 00 90 DF B3 6D 34 01 00 00 
{257} normal block at 0x000001346BE15B40, 16 bytes long.
 Data: <&#160; &#225;k4           > A0 08 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001346BE15D70, 16 bytes long.
 Data: <x &#225;k4           > 78 08 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001346BE114D0, 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 0x000001346BE16130, 16 bytes long.
 Data: <P &#225;k4           > 50 08 E1 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001346BE10850, 992 bytes long.
 Data: <0a&#225;k4   &#208; &#225;k4   > 30 61 E1 6B 34 01 00 00 D0 14 E1 6B 34 01 00 00 
{89} normal block at 0x000001346BE11C50, 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 0x000001346BE0E0C0, 16 bytes long.
 Data: <&#176;&#207;&#223;k4           > B0 CF DF 6B 34 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001346BDFCFB0, 40 bytes long.
 Data: <&#192;&#224;&#224;k4   P &#225;k4   > C0 E0 E0 6B 34 01 00 00 50 1C E1 6B 34 01 00 00 
{66} normal block at 0x000001346BE0E070, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001346BE0E610, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001346BE0DE40, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001346BE0DDF0, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001346BE0DF80, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001346BE0DF30, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001346BE0DD00, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001346BE0DC10, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001346BE0E2A0, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001346BE0DC60, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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