Task 38615020

Name CDK2_A07_A10_r0_1-QUICO_ATM_OpenFF_CDK2-3-6-RND3876_0
Workunit 31567336
Created 17 Apr 2026, 15:48:56 UTC
Sent 17 Apr 2026, 15:49:17 UTC
Report deadline 22 Apr 2026, 15:49:17 UTC
Received 18 Apr 2026, 1:01:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598310
Run time 8 hours 59 min 16 sec
CPU time 8 hours 59 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,444.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 784.58 MB
Peak swap size 6.84 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:50:33 (26720): wrapper (7.9.26016): starting
08:50:33 (26720): 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
08:50:35 (26720): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:50:35 (26720): 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\4\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\4\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
17:45:41 (26720): C:/Windows/system32/cmd.exe exited; CPU time 32356.390625
17:45:41 (26720): 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: 548282569 bytes.
Dumping objects ->
{3835199} normal block at 0x000002338925C7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002338925C570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000002338925C340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835166} normal block at 0x0000023387644E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000023387644AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835124} normal block at 0x00000233892A3C80, 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) : {3835111} normal block at 0x000002338763D280, 8 bytes long.
 Data: <  &#166;&#135;3   > 00 00 A6 87 33 02 00 00 
{3833959} normal block at 0x000002338763DF00, 8 bytes long.
 Data: < &#235;q&#135;3   > 80 EB 71 87 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000233876311A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023387631D90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000233876465F0, 16 bytes long.
 Data: <xjd&#135;3           > 78 6A 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023387645790, 16 bytes long.
 Data: <Pjd&#135;3           > 50 6A 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233876401D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000233876465A0, 16 bytes long.
 Data: <(jd&#135;3           > 28 6A 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023387646550, 16 bytes long.
 Data: < jd&#135;3           > 00 6A 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023387646500, 16 bytes long.
 Data: <&#216;id&#135;3           > D8 69 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023387645A10, 16 bytes long.
 Data: <&#176;id&#135;3           > B0 69 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023387645050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023387645DD0, 16 bytes long.
 Data: < &#244;b&#135;3           > 08 F4 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233876402F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000233876464B0, 16 bytes long.
 Data: <&#224;&#243;b&#135;3           > E0 F3 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023387646410, 16 bytes long.
 Data: <&#184;&#243;b&#135;3           > B8 F3 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023387645970, 16 bytes long.
 Data: < &#243;b&#135;3           > 90 F3 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023387645BF0, 16 bytes long.
 Data: <h&#243;b&#135;3           > 68 F3 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023387646000, 16 bytes long.
 Data: <@&#243;b&#135;3           > 40 F3 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233876463C0, 16 bytes long.
 Data: < &#243;b&#135;3           > 18 F3 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002338763FED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000233876462D0, 16 bytes long.
 Data: <&#240;&#242;b&#135;3           > F0 F2 62 87 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002338762F2F0, 320 bytes long.
 Data: <&#208;bd&#135;3   &#208;&#254;c&#135;3   > D0 62 64 87 33 02 00 00 D0 FE 63 87 33 02 00 00 
{275} normal block at 0x0000023387645F60, 16 bytes long.
 Data: < id&#135;3           > 90 69 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023387646370, 16 bytes long.
 Data: <hid&#135;3           > 68 69 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023387640170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000233876459C0, 16 bytes long.
 Data: <@id&#135;3           > 40 69 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002338763FB70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000233876460A0, 16 bytes long.
 Data: < hd&#135;3           > 88 68 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023387645AB0, 16 bytes long.
 Data: <`hd&#135;3           > 60 68 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023387645F10, 16 bytes long.
 Data: <8hd&#135;3           > 38 68 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023387646280, 16 bytes long.
 Data: < hd&#135;3           > 10 68 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000233876461E0, 16 bytes long.
 Data: <&#232;gd&#135;3           > E8 67 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023387646460, 16 bytes long.
 Data: <&#192;gd&#135;3           > C0 67 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023387645C40, 16 bytes long.
 Data: <@Md&#135;3           > 40 4D 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023387644D40, 40 bytes long.
 Data: <@\d&#135;3    <*&#137;3   > 40 5C 64 87 33 02 00 00 80 3C 2A 89 33 02 00 00 
{261} normal block at 0x0000023387645EC0, 16 bytes long.
 Data: <&#160;gd&#135;3           > A0 67 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023387646320, 16 bytes long.
 Data: <xgd&#135;3           > 78 67 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002338763FB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000233876466E0, 16 bytes long.
 Data: <Pgd&#135;3           > 50 67 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023387646750, 992 bytes long.
 Data: <&#224;fd&#135;3    &#251;c&#135;3   > E0 66 64 87 33 02 00 00 10 FB 63 87 33 02 00 00 
{93} normal block at 0x000002338763FD50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002338763E1D0, 16 bytes long.
 Data: < Od&#135;3           > 00 4F 64 87 33 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023387644F00, 40 bytes long.
 Data: <&#208;&#225;c&#135;3   P&#253;c&#135;3   > D0 E1 63 87 33 02 00 00 50 FD 63 87 33 02 00 00 
{70} normal block at 0x000002338763DD20, 16 bytes long.
 Data: < &#234;s&#149;&#247;           > 80 EA 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002338763D6E0, 16 bytes long.
 Data: <@&#233;s&#149;&#247;           > 40 E9 73 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002338763DEB0, 16 bytes long.
 Data: <&#248;Wp&#149;&#247;           > F8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002338763E180, 16 bytes long.
 Data: <&#216;Wp&#149;&#247;           > D8 57 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002338763E0E0, 16 bytes long.
 Data: <P p&#149;&#247;           > 50 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002338763D640, 16 bytes long.
 Data: <0 p&#149;&#247;           > 30 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002338763D4B0, 16 bytes long.
 Data: <&#224; p&#149;&#247;           > E0 02 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002338763D870, 16 bytes long.
 Data: <  p&#149;&#247;           > 10 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002338763D730, 16 bytes long.
 Data: <p p&#149;&#247;           > 70 04 70 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002338763D5A0, 16 bytes long.
 Data: < &#192;n&#149;&#247;           > 18 C0 6E 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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