Task 38617102

Name CDK2_A03_A02_r0_1-QUICO_ATM_OpenFF_CDK2-4-6-RND6999_0
Workunit 31568831
Created 18 Apr 2026, 1:36:45 UTC
Sent 18 Apr 2026, 1:36:49 UTC
Report deadline 23 Apr 2026, 1:36:49 UTC
Received 18 Apr 2026, 7:13:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 5 hours 35 min 13 sec
CPU time 5 hours 27 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 830.55 MB
Peak swap size 10.04 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:37:59 (6068): wrapper (7.9.26016): starting
20:37:59 (6068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
20:38:00 (6068): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:38:00 (6068): 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\25\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\25\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
02:12:37 (6068): C:/Windows/system32/cmd.exe exited; CPU time 19625.796875
02:12:37 (6068): 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: 305424863 bytes.
Dumping objects ->
{3835506} normal block at 0x0000024153076590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x0000024153076520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x0000024153076440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x00000241530763D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x00000241530764B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x0000024154CF6630, 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) : {3835418} normal block at 0x000002415306D600, 8 bytes long.
 Data: <  &#225;TA   > 00 00 E1 54 41 02 00 00 
{3833951} normal block at 0x000002415306D5B0, 8 bytes long.
 Data: <@&#213; SA   > 40 D5 05 53 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024153060E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024153061E10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000024153074B90, 16 bytes long.
 Data: < _ SA           > 08 5F 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000241530752C0, 16 bytes long.
 Data: <&#224;^ SA           > E0 5E 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024153070A80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000241530751D0, 16 bytes long.
 Data: <&#184;^ SA           > B8 5E 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024153074B40, 16 bytes long.
 Data: < ^ SA           > 90 5E 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024153074F00, 16 bytes long.
 Data: <h^ SA           > 68 5E 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024153075590, 16 bytes long.
 Data: <@^ SA           > 40 5E 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024153076050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000241530749B0, 16 bytes long.
 Data: < &#240; SA           > 98 F0 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024153071260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000024153075310, 16 bytes long.
 Data: <p&#240; SA           > 70 F0 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024153074870, 16 bytes long.
 Data: <H&#240; SA           > 48 F0 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024153074D70, 16 bytes long.
 Data: < &#240; SA           > 20 F0 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024153074AA0, 16 bytes long.
 Data: <&#248;&#239; SA           > F8 EF 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024153075450, 16 bytes long.
 Data: <&#208;&#239; SA           > D0 EF 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024153074A50, 16 bytes long.
 Data: <&#168;&#239; SA           > A8 EF 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024153070A20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000024153075720, 16 bytes long.
 Data: < &#239; SA           > 80 EF 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002415305EF80, 320 bytes long.
 Data: < W SA      SA   > 20 57 07 53 41 02 00 00 20 0A 07 53 41 02 00 00 
{271} normal block at 0x0000024153074DC0, 16 bytes long.
 Data: < ^ SA           > 20 5E 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000241530750E0, 16 bytes long.
 Data: <&#248;] SA           > F8 5D 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024153071020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000024153074960, 16 bytes long.
 Data: <&#208;] SA           > D0 5D 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024153070780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000024153074E10, 16 bytes long.
 Data: < ] SA           > 18 5D 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024153074C30, 16 bytes long.
 Data: <&#240;\ SA           > F0 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024153074EB0, 16 bytes long.
 Data: <&#200;\ SA           > C8 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024153075180, 16 bytes long.
 Data: <&#160;\ SA           > A0 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024153075400, 16 bytes long.
 Data: <x\ SA           > 78 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024153075130, 16 bytes long.
 Data: <P\ SA           > 50 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000241530756D0, 16 bytes long.
 Data: < &#236; SA           > 80 EC 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002415305EC80, 40 bytes long.
 Data: <&#208;V SA   0f&#207;TA   > D0 56 07 53 41 02 00 00 30 66 CF 54 41 02 00 00 
{257} normal block at 0x0000024153075540, 16 bytes long.
 Data: <0\ SA           > 30 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024153075040, 16 bytes long.
 Data: < \ SA           > 08 5C 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000241530706C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000024153074C80, 16 bytes long.
 Data: <&#224;[ SA           > E0 5B 07 53 41 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024153075BE0, 992 bytes long.
 Data: < L SA   &#192;  SA   > 80 4C 07 53 41 02 00 00 C0 06 07 53 41 02 00 00 
{89} normal block at 0x00000241530705A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002415306D560, 16 bytes long.
 Data: <@&#196; SA           > 40 C4 05 53 41 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002415305C440, 40 bytes long.
 Data: <`&#213; SA   &#160;  SA   > 60 D5 06 53 41 02 00 00 A0 05 07 53 41 02 00 00 
{66} normal block at 0x000002415306D150, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002415306DBA0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002415306CFC0, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002415306CF70, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002415306D100, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002415306DB50, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002415306DC90, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002415306D6F0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002415306D8D0, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002415306D010, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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