Task 38609282

Name CDK2_A05_A14_r0_1-QUICO_ATM_OpenFF_CDK2-1-6-RND2034_0
Workunit 31562386
Created 14 Apr 2026, 22:30:46 UTC
Sent 14 Apr 2026, 22:31:03 UTC
Report deadline 19 Apr 2026, 22:31:03 UTC
Received 15 Apr 2026, 3:17:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640660
Run time 4 hours 29 min 32 sec
CPU time 4 hours 29 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,588.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.96 MB
Peak swap size 10.16 GB
Peak disk usage 3.13 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:32:52 (27820): wrapper (7.9.26016): starting
00:32:52 (27820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
00:43:44 (27820): Library/usr/bin/tar.exe exited; CPU time 0.125000
00:43:44 (27820): 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
05:15:52 (27820): C:/Windows/system32/cmd.exe exited; CPU time 16172.593750
05:15:52 (27820): 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: 293593763 bytes.
Dumping objects ->
{3835196} normal block at 0x000002151527DFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002151527E1F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000215136A5790, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x00000215136A5720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x00000215136A56B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x00000215152C5830, 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) : {3835108} normal block at 0x000002151369D570, 8 bytes long.
 Data: <  c     > 00 00 63 13 15 02 00 00 
{3833961} normal block at 0x000002151369E290, 8 bytes long.
 Data: <&#240;&#229;w     > F0 E5 77 13 15 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021513691E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021513690BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000215136A6640, 16 bytes long.
 Data: <hpj             > 68 70 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000215136A6C30, 16 bytes long.
 Data: <@pj             > 40 70 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000215136A0100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000215136A6140, 16 bytes long.
 Data: < pj             > 18 70 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000215136A6960, 16 bytes long.
 Data: <&#240;oj             > F0 6F 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000215136A6910, 16 bytes long.
 Data: <&#200;oj             > C8 6F 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000215136A5E70, 16 bytes long.
 Data: <&#160;oj             > A0 6F 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000215136A53A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000215136A6370, 16 bytes long.
 Data: <  j             > 98 12 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000215136A0280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000215136A5DD0, 16 bytes long.
 Data: <p j             > 70 12 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000215136A68C0, 16 bytes long.
 Data: <H j             > 48 12 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000215136A6870, 16 bytes long.
 Data: <  j             > 20 12 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000215136A6AF0, 16 bytes long.
 Data: <&#248; j             > F8 11 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000215136A6000, 16 bytes long.
 Data: <&#208; j             > D0 11 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000215136A6B40, 16 bytes long.
 Data: <&#168; j             > A8 11 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002151369FF80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000215136A67D0, 16 bytes long.
 Data: <  j             > 80 11 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000215136A1180, 320 bytes long.
 Data: <&#208;gj      &#255;i     > D0 67 6A 13 15 02 00 00 80 FF 69 13 15 02 00 00 
{276} normal block at 0x00000215136A6AA0, 16 bytes long.
 Data: < oj             > 80 6F 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000215136A5F10, 16 bytes long.
 Data: <Xoj             > 58 6F 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002151369FF20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000215136A6BE0, 16 bytes long.
 Data: <0oj             > 30 6F 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002151369F920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000215136A5FB0, 16 bytes long.
 Data: <xnj             > 78 6E 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000215136A6690, 16 bytes long.
 Data: <Pnj             > 50 6E 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000215136A6780, 16 bytes long.
 Data: <(nj             > 28 6E 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000215136A6A00, 16 bytes long.
 Data: < nj             > 00 6E 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000215136A6A50, 16 bytes long.
 Data: <&#216;mj             > D8 6D 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000215136A61E0, 16 bytes long.
 Data: <&#176;mj             > B0 6D 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000215136A5D80, 16 bytes long.
 Data: <`Uj             > 60 55 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000215136A5560, 40 bytes long.
 Data: < ]j     0X,     > 80 5D 6A 13 15 02 00 00 30 58 2C 15 15 02 00 00 
{262} normal block at 0x00000215136A65F0, 16 bytes long.
 Data: < mj             > 90 6D 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000215136A66E0, 16 bytes long.
 Data: <hmj             > 68 6D 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000215136A03A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000215136A5E20, 16 bytes long.
 Data: <@mj             > 40 6D 6A 13 15 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000215136A6D40, 992 bytes long.
 Data: < ^j     &#160; j     > 20 5E 6A 13 15 02 00 00 A0 03 6A 13 15 02 00 00 
{94} normal block at 0x00000215136A0040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002151369DFC0, 16 bytes long.
 Data: < &#232;h             > 00 E8 68 13 15 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002151368E800, 40 bytes long.
 Data: <&#192;&#223;i     @ j     > C0 DF 69 13 15 02 00 00 40 00 6A 13 15 02 00 00 
{71} normal block at 0x000002151369DCA0, 16 bytes long.
 Data: < &#234;&#196;T&#247;           > 80 EA C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002151369DDE0, 16 bytes long.
 Data: <@&#233;&#196;T&#247;           > 40 E9 C4 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002151369E1F0, 16 bytes long.
 Data: <&#248;W&#193;T&#247;           > F8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002151369E3D0, 16 bytes long.
 Data: <&#216;W&#193;T&#247;           > D8 57 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002151369DF20, 16 bytes long.
 Data: <P &#193;T&#247;           > 50 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002151369E010, 16 bytes long.
 Data: <0 &#193;T&#247;           > 30 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002151369E330, 16 bytes long.
 Data: <&#224; &#193;T&#247;           > E0 02 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002151369E2E0, 16 bytes long.
 Data: <  &#193;T&#247;           > 10 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002151369DED0, 16 bytes long.
 Data: <p &#193;T&#247;           > 70 04 C1 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002151369DC50, 16 bytes long.
 Data: < &#192;&#191;T&#247;           > 18 C0 BF 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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