Task 38608462

Name CDK2_A06_A05_r0_4-QUICO_ATM_OpenFF_CDK2-1-6-RND5229_1
Workunit 31561757
Created 14 Apr 2026, 16:21:28 UTC
Sent 14 Apr 2026, 16:21:42 UTC
Report deadline 19 Apr 2026, 16:21:42 UTC
Received 15 Apr 2026, 5:26:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 8 hours 20 min 56 sec
CPU time 8 hours 20 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 854.60 MB
Peak swap size 25.24 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:28:48 (15004): wrapper (7.9.26016): starting
23:28:48 (15004): 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
23:28:50 (15004): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:28:50 (15004): 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\27\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\27\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
07:26:08 (15004): C:/Windows/system32/cmd.exe exited; CPU time 30056.546875
07:26:08 (15004): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 531024663 bytes.
Dumping objects ->
{3835225} normal block at 0x000001D489F98270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D489F99150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001D489F98AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001D489F986D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001D48821E260, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001D489FE1A90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001D488276C50, 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) : {3835136} normal block at 0x000001D488216A30, 8 bytes long.
 Data: <  &#222;&#137;&#212;   > 00 00 DE 89 D4 01 00 00 
{3834534} normal block at 0x000001D488275DB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001D488217520, 8 bytes long.
 Data: <&#176;&#250; &#138;&#212;   > B0 FA 06 8A D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D48821EDA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D48820C840, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D4882205B0, 16 bytes long.
 Data: <&#184; " &#212;           > B8 13 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D488220E20, 16 bytes long.
 Data: <  " &#212;           > 90 13 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D48821A240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D488220D30, 16 bytes long.
 Data: <h " &#212;           > 68 13 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D4882202E0, 16 bytes long.
 Data: <@ " &#212;           > 40 13 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4882204C0, 16 bytes long.
 Data: <  " &#212;           > 18 13 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D488220C90, 16 bytes long.
 Data: <&#240; " &#212;           > F0 12 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D48821E490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D48821FFC0, 16 bytes long.
 Data: <&#184;&#253;! &#212;           > B8 FD 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D48821A780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D488220560, 16 bytes long.
 Data: < &#253;! &#212;           > 90 FD 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4882200B0, 16 bytes long.
 Data: <h&#253;! &#212;           > 68 FD 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D488220C40, 16 bytes long.
 Data: <@&#253;! &#212;           > 40 FD 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D488220060, 16 bytes long.
 Data: < &#253;! &#212;           > 18 FD 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4882201F0, 16 bytes long.
 Data: <&#240;&#252;! &#212;           > F0 FC 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D488220BF0, 16 bytes long.
 Data: <&#200;&#252;! &#212;           > C8 FC 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D48821A180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D4882201A0, 16 bytes long.
 Data: <&#160;&#252;! &#212;           > A0 FC 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D48821FCA0, 320 bytes long.
 Data: <&#160; " &#212;    &#161;! &#212;   > A0 01 22 88 D4 01 00 00 80 A1 21 88 D4 01 00 00 
{270} normal block at 0x000001D488220290, 16 bytes long.
 Data: <&#208; " &#212;           > D0 12 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D488220A60, 16 bytes long.
 Data: <&#168; " &#212;           > A8 12 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D48821A720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D488220010, 16 bytes long.
 Data: <  " &#212;           > 80 12 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D48821AB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D4882209C0, 16 bytes long.
 Data: <&#200; " &#212;           > C8 11 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D488220DD0, 16 bytes long.
 Data: <&#160; " &#212;           > A0 11 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D488220970, 16 bytes long.
 Data: <x " &#212;           > 78 11 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D488220790, 16 bytes long.
 Data: <P " &#212;           > 50 11 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D488220A10, 16 bytes long.
 Data: <( " &#212;           > 28 11 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D4882203D0, 16 bytes long.
 Data: <  " &#212;           > 00 11 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D488220740, 16 bytes long.
 Data: <&#160;&#224;! &#212;           > A0 E0 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D48821E0A0, 40 bytes long.
 Data: <@ " &#212;     &#254;&#137;&#212;   > 40 07 22 88 D4 01 00 00 90 1A FE 89 D4 01 00 00 
{256} normal block at 0x000001D4882206F0, 16 bytes long.
 Data: <&#224; " &#212;           > E0 10 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D488220CE0, 16 bytes long.
 Data: <&#184; " &#212;           > B8 10 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D48821A420, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D488220B00, 16 bytes long.
 Data: <  " &#212;           > 90 10 22 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D488221090, 992 bytes long.
 Data: <  " &#212;    &#164;! &#212;   > 00 0B 22 88 D4 01 00 00 20 A4 21 88 D4 01 00 00 
{88} normal block at 0x000001D48821ACC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D4882172F0, 16 bytes long.
 Data: <P&#230;! &#212;           > 50 E6 21 88 D4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D48821E650, 40 bytes long.
 Data: <&#240;r! &#212;   &#192;&#172;! &#212;   > F0 72 21 88 D4 01 00 00 C0 AC 21 88 D4 01 00 00 
{65} normal block at 0x000001D488217610, 16 bytes long.
 Data: < &#234;> &#246;           > 80 EA 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D488216F30, 16 bytes long.
 Data: <@&#233;> &#246;           > 40 E9 3E 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D488216C10, 16 bytes long.
 Data: <&#248;W; &#246;           > F8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D488217480, 16 bytes long.
 Data: <&#216;W; &#246;           > D8 57 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D488217340, 16 bytes long.
 Data: <P ; &#246;           > 50 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D488217430, 16 bytes long.
 Data: <0 ; &#246;           > 30 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D4882173E0, 16 bytes long.
 Data: <&#224; ; &#246;           > E0 02 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D488216BC0, 16 bytes long.
 Data: <  ; &#246;           > 10 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D488217200, 16 bytes long.
 Data: <p ; &#246;           > 70 04 3B 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D4882169E0, 16 bytes long.
 Data: < &#192;9 &#246;           > 18 C0 39 01 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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