Task 38613311

Name CDK2_A10_A02_r0_4-QUICO_ATM_OpenFF_CDK2-5-6-RND0697_0
Workunit 31565815
Created 16 Apr 2026, 18:29:20 UTC
Sent 16 Apr 2026, 18:29:24 UTC
Report deadline 21 Apr 2026, 18:29:24 UTC
Received 17 Apr 2026, 18:55:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 8 hours 19 min 21 sec
CPU time 7 hours 54 min 33 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 791.39 MB
Peak swap size 13.03 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:30:46 (4976): wrapper (7.9.26016): starting
05:30:46 (4976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
05:30:48 (4976): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:30:48 (4976): 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
13:54:20 (4976): C:/Windows/system32/cmd.exe exited; CPU time 28473.078125
13:54:20 (4976): 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: 397080214 bytes.
Dumping objects ->
{3835256} normal block at 0x000002C6870C0B50, 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 0x000002C6870C11E0, 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 0x000002C6870C16B0, 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 0x000002C6870C0AE0, 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 0x000002C6870C13A0, 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 0x000002C68716B540, 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 0x000002C68716C2D0, 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 0x000002C6855A6970, 8 bytes long.
 Data: <  N&#133;&#198;   > 00 00 4E 85 C6 02 00 00 
{3834550} normal block at 0x000002C68716C730, 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 0x000002C6855A6E70, 8 bytes long.
 Data: <@&#166;Y&#133;&#198;   > 40 A6 59 85 C6 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002C6855B0000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C685595C70, 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 0x000002C6855B1220, 16 bytes long.
 Data: <H6[&#133;&#198;           > 48 36 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C6855B11D0, 16 bytes long.
 Data: < 6[&#133;&#198;           > 20 36 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C6855AD300, 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 0x000002C6855B1810, 16 bytes long.
 Data: <&#248;5[&#133;&#198;           > F8 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C6855B15E0, 16 bytes long.
 Data: <&#208;5[&#133;&#198;           > D0 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C6855B1D10, 16 bytes long.
 Data: <&#168;5[&#133;&#198;           > A8 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C6855B1180, 16 bytes long.
 Data: < 5[&#133;&#198;           > 80 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C6855AB2F0, 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 0x000002C6855B1040, 16 bytes long.
 Data: < \Y&#133;&#198;           > 08 5C 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C6855ACA00, 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 0x000002C6855B0FA0, 16 bytes long.
 Data: <&#224;[Y&#133;&#198;           > E0 5B 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C6855B1630, 16 bytes long.
 Data: <&#184;[Y&#133;&#198;           > B8 5B 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C6855B1AE0, 16 bytes long.
 Data: < [Y&#133;&#198;           > 90 5B 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C6855B17C0, 16 bytes long.
 Data: <h[Y&#133;&#198;           > 68 5B 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C6855B1A90, 16 bytes long.
 Data: <@[Y&#133;&#198;           > 40 5B 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C6855B1310, 16 bytes long.
 Data: < [Y&#133;&#198;           > 18 5B 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C6855ACD00, 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 0x000002C6855B1720, 16 bytes long.
 Data: <&#240;ZY&#133;&#198;           > F0 5A 59 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C685595AF0, 320 bytes long.
 Data: <  [&#133;&#198;    &#205;Z&#133;&#198;   > 20 17 5B 85 C6 02 00 00 00 CD 5A 85 C6 02 00 00 
{270} normal block at 0x000002C6855B1EA0, 16 bytes long.
 Data: <`5[&#133;&#198;           > 60 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C6855B0FF0, 16 bytes long.
 Data: <85[&#133;&#198;           > 38 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C6855AC820, 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 0x000002C6855B1540, 16 bytes long.
 Data: < 5[&#133;&#198;           > 10 35 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C6855AC5E0, 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 0x000002C6855B1130, 16 bytes long.
 Data: <X4[&#133;&#198;           > 58 34 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C6855B1E50, 16 bytes long.
 Data: <04[&#133;&#198;           > 30 34 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C6855B1C70, 16 bytes long.
 Data: < 4[&#133;&#198;           > 08 34 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C6855B19A0, 16 bytes long.
 Data: <&#224;3[&#133;&#198;           > E0 33 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C6855B1450, 16 bytes long.
 Data: <&#184;3[&#133;&#198;           > B8 33 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C6855B1950, 16 bytes long.
 Data: < 3[&#133;&#198;           > 90 33 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C6855B1590, 16 bytes long.
 Data: <0&#177;Z&#133;&#198;           > 30 B1 5A 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002C6855AB130, 40 bytes long.
 Data: <  [&#133;&#198;   @&#181; &#135;&#198;   > 90 15 5B 85 C6 02 00 00 40 B5 16 87 C6 02 00 00 
{256} normal block at 0x000002C6855B1B80, 16 bytes long.
 Data: <p3[&#133;&#198;           > 70 33 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C6855B1CC0, 16 bytes long.
 Data: <H3[&#133;&#198;           > 48 33 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002C6855AC9A0, 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 0x000002C6855B1B30, 16 bytes long.
 Data: < 3[&#133;&#198;           > 20 33 5B 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002C6855B3320, 992 bytes long.
 Data: <0 [&#133;&#198;   &#160;&#201;Z&#133;&#198;   > 30 1B 5B 85 C6 02 00 00 A0 C9 5A 85 C6 02 00 00 
{88} normal block at 0x000002C6855AC580, 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 0x000002C6855A7280, 16 bytes long.
 Data: < &#178;Z&#133;&#198;           > 80 B2 5A 85 C6 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002C6855AB280, 40 bytes long.
 Data: < rZ&#133;&#198;    &#197;Z&#133;&#198;   > 80 72 5A 85 C6 02 00 00 80 C5 5A 85 C6 02 00 00 
{65} normal block at 0x000002C6855A68D0, 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 0x000002C6855A6E20, 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 0x000002C6855A6BF0, 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 0x000002C6855A6BA0, 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 0x000002C6855A7140, 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 0x000002C6855A6D30, 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 0x000002C6855A6830, 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 0x000002C6855A6CE0, 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 0x000002C6855A7000, 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 0x000002C6855A6880, 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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