Task 38612528

Name CDK2_A14_A02_r0_2-QUICO_ATM_OpenFF_CDK2-3-6-RND1170_0
Workunit 31565128
Created 16 Apr 2026, 8:21:25 UTC
Sent 16 Apr 2026, 8:21:36 UTC
Report deadline 21 Apr 2026, 8:21:36 UTC
Received 17 Apr 2026, 10:31:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 8 hours 20 min 16 sec
CPU time 7 hours 50 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.07 MB
Peak swap size 13.04 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:06:01 (18732): wrapper (7.9.26016): starting
21:06:01 (18732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A02_0.pdb
QB_A14_A02_0.xml
QB_A14_A02.inpcrd
QB_A14_A02_input.yaml
QB_A14_A02.pdb
QB_A14_A02.prmtop
QB_A14_A02_sys.xml
run.bat
run.sh
21:06:03 (18732): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:06:03 (18732): 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
05:29:34 (18732): C:/Windows/system32/cmd.exe exited; CPU time 28228.578125
05:29:34 (18732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 396130410 bytes.
Dumping objects ->
{3835256} normal block at 0x000001E493640D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x000001E493640A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001E4936415D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x000001E493641480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001E493640920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x000001E4936EC140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x000001E4936EC7D0, 85 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) : {3835167} normal block at 0x000001E491BD6F60, 8 bytes long.
 Data: <  &#133;&#147;&#228;   > 00 00 85 93 E4 01 00 00 
{3834550} normal block at 0x000001E4936EC410, 85 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 0x000001E491BD6420, 8 bytes long.
 Data: <@&#166;&#188;&#145;&#228;   > 40 A6 BC 91 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E491BE0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E491BC5C70, 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 0x000001E491BE1A90, 16 bytes long.
 Data: <H6&#190;&#145;&#228;           > 48 36 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E491BE1220, 16 bytes long.
 Data: < 6&#190;&#145;&#228;           > 20 36 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E491BDCA60, 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 0x000001E491BE19F0, 16 bytes long.
 Data: <&#248;5&#190;&#145;&#228;           > F8 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E491BE1D60, 16 bytes long.
 Data: <&#208;5&#190;&#145;&#228;           > D0 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E491BE1A40, 16 bytes long.
 Data: <&#168;5&#190;&#145;&#228;           > A8 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E491BE1090, 16 bytes long.
 Data: < 5&#190;&#145;&#228;           > 80 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E491BDB3D0, 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 0x000001E491BE1040, 16 bytes long.
 Data: < \&#188;&#145;&#228;           > 08 5C BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E491BDCB20, 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 0x000001E491BE1950, 16 bytes long.
 Data: <&#224;[&#188;&#145;&#228;           > E0 5B BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E491BE1D10, 16 bytes long.
 Data: <&#184;[&#188;&#145;&#228;           > B8 5B BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E491BE0FF0, 16 bytes long.
 Data: < [&#188;&#145;&#228;           > 90 5B BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E491BE1770, 16 bytes long.
 Data: <h[&#188;&#145;&#228;           > 68 5B BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E491BE1540, 16 bytes long.
 Data: <@[&#188;&#145;&#228;           > 40 5B BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E491BE11D0, 16 bytes long.
 Data: < [&#188;&#145;&#228;           > 18 5B BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E491BDC520, 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 0x000001E491BE0FA0, 16 bytes long.
 Data: <&#240;Z&#188;&#145;&#228;           > F0 5A BC 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E491BC5AF0, 320 bytes long.
 Data: <&#160; &#190;&#145;&#228;    &#197;&#189;&#145;&#228;   > A0 0F BE 91 E4 01 00 00 20 C5 BD 91 E4 01 00 00 
{270} normal block at 0x000001E491BE14F0, 16 bytes long.
 Data: <`5&#190;&#145;&#228;           > 60 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E491BE13B0, 16 bytes long.
 Data: <85&#190;&#145;&#228;           > 38 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E491BDCC40, 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 0x000001E491BE1E00, 16 bytes long.
 Data: < 5&#190;&#145;&#228;           > 10 35 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E491BDCDC0, 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 0x000001E491BE1B30, 16 bytes long.
 Data: <X4&#190;&#145;&#228;           > 58 34 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E491BE1720, 16 bytes long.
 Data: <04&#190;&#145;&#228;           > 30 34 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E491BE1AE0, 16 bytes long.
 Data: < 4&#190;&#145;&#228;           > 08 34 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E491BE1900, 16 bytes long.
 Data: <&#224;3&#190;&#145;&#228;           > E0 33 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E491BE1C20, 16 bytes long.
 Data: <&#184;3&#190;&#145;&#228;           > B8 33 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E491BE16D0, 16 bytes long.
 Data: < 3&#190;&#145;&#228;           > 90 33 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E491BE19A0, 16 bytes long.
 Data: <&#192;&#176;&#189;&#145;&#228;           > C0 B0 BD 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E491BDB0C0, 40 bytes long.
 Data: <&#160; &#190;&#145;&#228;   @&#193;n&#147;&#228;   > A0 19 BE 91 E4 01 00 00 40 C1 6E 93 E4 01 00 00 
{256} normal block at 0x000001E491BE1B80, 16 bytes long.
 Data: <p3&#190;&#145;&#228;           > 70 33 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E491BE18B0, 16 bytes long.
 Data: <H3&#190;&#145;&#228;           > 48 33 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E491BDD240, 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 0x000001E491BE1BD0, 16 bytes long.
 Data: < 3&#190;&#145;&#228;           > 20 33 BE 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E491BE3320, 992 bytes long.
 Data: <&#208; &#190;&#145;&#228;   @&#210;&#189;&#145;&#228;   > D0 1B BE 91 E4 01 00 00 40 D2 BD 91 E4 01 00 00 
{88} normal block at 0x000001E491BDD180, 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 0x000001E491BD6F10, 16 bytes long.
 Data: < &#178;&#189;&#145;&#228;           > 80 B2 BD 91 E4 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E491BDB280, 40 bytes long.
 Data: < o&#189;&#145;&#228;    &#209;&#189;&#145;&#228;   > 10 6F BD 91 E4 01 00 00 80 D1 BD 91 E4 01 00 00 
{65} normal block at 0x000001E491BD6920, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E491BD63D0, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E491BD71E0, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E491BD6BF0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E491BD70F0, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E491BD70A0, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E491BD6880, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E491BD6830, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E491BD7280, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E491BD7190, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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