Task 38610094

Name CDK2_A07_A10_r0_2-QUICO_ATM_OpenFF_CDK2-2-6-RND9263_0
Workunit 31563051
Created 15 Apr 2026, 6:16:35 UTC
Sent 15 Apr 2026, 6:16:45 UTC
Report deadline 20 Apr 2026, 6:16:45 UTC
Received 15 Apr 2026, 17:46:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 11 hours 28 min 58 sec
CPU time 11 hours 2 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 826.18 MB
Peak swap size 19.14 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:17:42 (16600): wrapper (7.9.26016): starting
08:17:42 (16600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
08:17:44 (16600): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:17:44 (16600): 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
19:45:44 (16600): C:/Windows/system32/cmd.exe exited; CPU time 39753.718750
19:45:44 (16600): 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: 10565935 bytes.
Dumping objects ->
{3835202} normal block at 0x00000000025FCC70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000000000614960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000000000614880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000000000614810, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000000000614650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000000002645F00, 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) : {3835114} normal block at 0x000000000060D470, 8 bytes long.
 Data: <  8     > 00 00 38 02 00 00 00 00 
{3833953} normal block at 0x000000000060DC40, 8 bytes long.
 Data: < :j     > 10 3A 6A 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000600BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000602590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000000000616010, 16 bytes long.
 Data: <&#248;ca             > F8 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000615890, 16 bytes long.
 Data: <&#208;ca             > D0 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000611240, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000000000615AC0, 16 bytes long.
 Data: <&#168;ca             > A8 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000006155C0, 16 bytes long.
 Data: < ca             > 80 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000615840, 16 bytes long.
 Data: <Xca             > 58 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000615200, 16 bytes long.
 Data: <0ca             > 30 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000006148F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000000006151B0, 16 bytes long.
 Data: < &#236;_             > 88 EC 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000610DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000000000615480, 16 bytes long.
 Data: <`&#236;_             > 60 EC 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000615A70, 16 bytes long.
 Data: <8&#236;_             > 38 EC 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000615390, 16 bytes long.
 Data: < &#236;_             > 10 EC 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000615340, 16 bytes long.
 Data: <&#232;&#235;_             > E8 EB 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000615FC0, 16 bytes long.
 Data: <&#192;&#235;_             > C0 EB 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000615CA0, 16 bytes long.
 Data: < &#235;_             > 98 EB 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000611360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000000000615C50, 16 bytes long.
 Data: <p&#235;_             > 70 EB 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005FEB70, 320 bytes long.
 Data: <P\a     ` a     > 50 5C 61 00 00 00 00 00 60 13 61 00 00 00 00 00 
{272} normal block at 0x0000000000615A20, 16 bytes long.
 Data: < ca             > 10 63 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000006159D0, 16 bytes long.
 Data: <&#232;ba             > E8 62 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000611120, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000000000615520, 16 bytes long.
 Data: <&#192;ba             > C0 62 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000610B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000000000615B10, 16 bytes long.
 Data: < ba             > 08 62 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000615930, 16 bytes long.
 Data: <&#224;aa             > E0 61 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000006158E0, 16 bytes long.
 Data: <&#184;aa             > B8 61 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000615DE0, 16 bytes long.
 Data: < aa             > 90 61 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000615ED0, 16 bytes long.
 Data: <haa             > 68 61 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000615E80, 16 bytes long.
 Data: <@aa             > 40 61 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000615BB0, 16 bytes long.
 Data: <@Ja             > 40 4A 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000614A40, 40 bytes long.
 Data: <&#176;[a      _d     > B0 5B 61 00 00 00 00 00 00 5F 64 02 00 00 00 00 
{258} normal block at 0x0000000000616060, 16 bytes long.
 Data: < aa             > 20 61 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000615110, 16 bytes long.
 Data: <&#248;`a             > F8 60 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000006105E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000000006157F0, 16 bytes long.
 Data: <&#208;`a             > D0 60 61 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000006160D0, 992 bytes long.
 Data: <&#240;Wa     &#224; a     > F0 57 61 00 00 00 00 00 E0 05 61 00 00 00 00 00 
{90} normal block at 0x00000000006111E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000000000060D1A0, 16 bytes long.
 Data: <&#192;&#225;_             > C0 E1 5F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000000005FE1C0, 40 bytes long.
 Data: <&#160;&#209;`     &#224; a     > A0 D1 60 00 00 00 00 00 E0 11 61 00 00 00 00 00 
{67} normal block at 0x000000000060D420, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000060D5B0, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000060CE80, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000060D880, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000060D380, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000060D3D0, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000060CF70, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000060D330, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000060D600, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000060DBA0, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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