Task 38622713

Name CDK2_A16_A10_r0_3-QUICO_ATM_OpenFF_CDK2-3-6-RND9430_0
Workunit 31573429
Created 20 Apr 2026, 22:02:44 UTC
Sent 20 Apr 2026, 22:02:50 UTC
Report deadline 25 Apr 2026, 22:02:50 UTC
Received 21 Apr 2026, 8:47:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586435
Run time 10 hours 30 min 49 sec
CPU time 10 hours 11 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.23 MB
Peak swap size 5.37 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:22:05 (11564): wrapper (7.9.26016): starting
08:22:05 (11564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
08:22:34 (11564): Library/usr/bin/tar.exe exited; CPU time 0.218750
08:22:34 (11564): 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 'D:\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 'D:\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
18:42:43 (11564): C:/Windows/system32/cmd.exe exited; CPU time 36667.703125
18:42:43 (11564): 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: 517795851 bytes.
Dumping objects ->
{3835262} normal block at 0x0000026192860910, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000261928608A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000261928607C0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000026192860750, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000261928606E0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000261943BB440, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000261944C94C0, 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) : {3835173} normal block at 0x00000261928562C0, 8 bytes long.
 Data: <   &#146;a   > 00 00 7F 92 61 02 00 00 
{3834553} normal block at 0x00000261944C9B40, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000026192856DB0, 8 bytes long.
 Data: <&#176;TM&#148;a   > B0 54 4D 94 61 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002619285F550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026192845A60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000026192861520, 16 bytes long.
 Data: < 4&#134;&#146;a           > 18 34 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000261928613E0, 16 bytes long.
 Data: <&#240;3&#134;&#146;a           > F0 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002619285D0E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000026192861390, 16 bytes long.
 Data: <&#200;3&#134;&#146;a           > C8 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026192861700, 16 bytes long.
 Data: <&#160;3&#134;&#146;a           > A0 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026192861160, 16 bytes long.
 Data: <x3&#134;&#146;a           > 78 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026192860D50, 16 bytes long.
 Data: <P3&#134;&#146;a           > 50 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000261928609F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000026192861930, 16 bytes long.
 Data: <&#248;Y&#132;&#146;a           > F8 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002619285CA20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000026192860DF0, 16 bytes long.
 Data: <&#208;Y&#132;&#146;a           > D0 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000261928610C0, 16 bytes long.
 Data: <&#168;Y&#132;&#146;a           > A8 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000261928617A0, 16 bytes long.
 Data: < Y&#132;&#146;a           > 80 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026192860C60, 16 bytes long.
 Data: <XY&#132;&#146;a           > 58 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026192861A20, 16 bytes long.
 Data: <0Y&#132;&#146;a           > 30 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026192861070, 16 bytes long.
 Data: < Y&#132;&#146;a           > 08 59 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002619285CD80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000026192861AC0, 16 bytes long.
 Data: <&#224;X&#132;&#146;a           > E0 58 84 92 61 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000261928458E0, 320 bytes long.
 Data: <&#192; &#134;&#146;a    &#205;&#133;&#146;a   > C0 1A 86 92 61 02 00 00 80 CD 85 92 61 02 00 00 
{269} normal block at 0x0000026192861340, 16 bytes long.
 Data: <03&#134;&#146;a           > 30 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026192861750, 16 bytes long.
 Data: < 3&#134;&#146;a           > 08 33 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002619285CC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000026192860FD0, 16 bytes long.
 Data: <&#224;2&#134;&#146;a           > E0 32 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002619285D1A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000026192860DA0, 16 bytes long.
 Data: <(2&#134;&#146;a           > 28 32 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026192861110, 16 bytes long.
 Data: < 2&#134;&#146;a           > 00 32 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026192860EE0, 16 bytes long.
 Data: <&#216;1&#134;&#146;a           > D8 31 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026192860BC0, 16 bytes long.
 Data: <&#176;1&#134;&#146;a           > B0 31 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026192861840, 16 bytes long.
 Data: < 1&#134;&#146;a           > 88 31 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026192861610, 16 bytes long.
 Data: <`1&#134;&#146;a           > 60 31 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026192860D00, 16 bytes long.
 Data: <&#208; &#134;&#146;a           > D0 03 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000261928603D0, 40 bytes long.
 Data: <  &#134;&#146;a   @&#180;;&#148;a   > 00 0D 86 92 61 02 00 00 40 B4 3B 94 61 02 00 00 
{255} normal block at 0x00000261928614D0, 16 bytes long.
 Data: <@1&#134;&#146;a           > 40 31 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000261928616B0, 16 bytes long.
 Data: < 1&#134;&#146;a           > 18 31 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002619285D080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000026192860E90, 16 bytes long.
 Data: <&#240;0&#134;&#146;a           > F0 30 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000261928630F0, 992 bytes long.
 Data: <  &#134;&#146;a    &#208;&#133;&#146;a   > 90 0E 86 92 61 02 00 00 80 D0 85 92 61 02 00 00 
{87} normal block at 0x000002619285CF00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000261928566D0, 16 bytes long.
 Data: < 	&#134;&#146;a           > 80 09 86 92 61 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000026192860980, 40 bytes long.
 Data: <&#208;f&#133;&#146;a    &#207;&#133;&#146;a   > D0 66 85 92 61 02 00 00 00 CF 85 92 61 02 00 00 
{64} normal block at 0x0000026192856CC0, 16 bytes long.
 Data: < &#234;t*&#247;           > 80 EA 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026192856950, 16 bytes long.
 Data: <@&#233;t*&#247;           > 40 E9 74 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026192857120, 16 bytes long.
 Data: <&#248;Wq*&#247;           > F8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026192856680, 16 bytes long.
 Data: <&#216;Wq*&#247;           > D8 57 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026192856E00, 16 bytes long.
 Data: <P q*&#247;           > 50 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026192856D60, 16 bytes long.
 Data: <0 q*&#247;           > 30 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026192856540, 16 bytes long.
 Data: <&#224; q*&#247;           > E0 02 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000261928570D0, 16 bytes long.
 Data: <  q*&#247;           > 10 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026192856400, 16 bytes long.
 Data: <p q*&#247;           > 70 04 71 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026192857030, 16 bytes long.
 Data: < &#192;o*&#247;           > 18 C0 6F 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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