Task 38611373

Name CDK2_A13_A04_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND7938_0
Workunit 31564119
Created 15 Apr 2026, 18:52:53 UTC
Sent 15 Apr 2026, 18:52:54 UTC
Report deadline 20 Apr 2026, 18:52:54 UTC
Received 16 Apr 2026, 11:51:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 4 hours 54 min 59 sec
CPU time 4 hours 20 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 818.50 MB
Peak swap size 13.32 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:56:03 (43124): wrapper (7.9.26016): starting
08:56:03 (43124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
08:56:05 (43124): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:56:05 (43124): 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:\BOINC\005\slots\3\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:\BOINC\005\slots\3\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
13:50:16 (43124): C:/Windows/system32/cmd.exe exited; CPU time 15632.640625
13:50:16 (43124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 532103705 bytes.
Dumping objects ->
{3835246} normal block at 0x000001FD50417F50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x000001FD522761E0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x000001FD52275B20, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x000001FD522763C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x000001FD52276120, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x000001FD50417D90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x000001FD50461F00, 140 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) : {3835157} normal block at 0x000001FD5040D7C0, 8 bytes long.
 Data: <  =P&#253;   > 00 00 3D 50 FD 01 00 00 
{3834543} normal block at 0x000001FD50460F90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001FD5040DA40, 8 bytes long.
 Data: < &#213;?P&#253;   > 00 D5 3F 50 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001FD50400CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD50401830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001FD50416ED0, 16 bytes long.
 Data: < zAP&#253;           > 88 7A 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD50416DE0, 16 bytes long.
 Data: <`zAP&#253;           > 60 7A 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD504106F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001FD50416B10, 16 bytes long.
 Data: <8zAP&#253;           > 38 7A 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD50416AC0, 16 bytes long.
 Data: < zAP&#253;           > 10 7A 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD50416A70, 16 bytes long.
 Data: <&#232;yAP&#253;           > E8 79 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD504169D0, 16 bytes long.
 Data: <&#192;yAP&#253;           > C0 79 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD50418030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001FD50416D90, 16 bytes long.
 Data: <8 @P&#253;           > 38 05 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD504103F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001FD50417330, 16 bytes long.
 Data: <  @P&#253;           > 10 05 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD50416CF0, 16 bytes long.
 Data: <&#232; @P&#253;           > E8 04 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD50416E30, 16 bytes long.
 Data: <&#192; @P&#253;           > C0 04 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD504175B0, 16 bytes long.
 Data: <  @P&#253;           > 98 04 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD50416980, 16 bytes long.
 Data: <p @P&#253;           > 70 04 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD50416C50, 16 bytes long.
 Data: <H @P&#253;           > 48 04 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD504110B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001FD504176F0, 16 bytes long.
 Data: <  @P&#253;           > 20 04 40 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD50400420, 320 bytes long.
 Data: <&#240;vAP&#253;   &#176; AP&#253;   > F0 76 41 50 FD 01 00 00 B0 10 41 50 FD 01 00 00 
{266} normal block at 0x000001FD50416890, 16 bytes long.
 Data: <&#160;yAP&#253;           > A0 79 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD50416BB0, 16 bytes long.
 Data: <xyAP&#253;           > 78 79 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD504104B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001FD50417470, 16 bytes long.
 Data: <PyAP&#253;           > 50 79 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD50410930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001FD50416C00, 16 bytes long.
 Data: < xAP&#253;           > 98 78 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FD50416CA0, 16 bytes long.
 Data: <pxAP&#253;           > 70 78 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD504176A0, 16 bytes long.
 Data: <HxAP&#253;           > 48 78 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FD504171A0, 16 bytes long.
 Data: < xAP&#253;           > 20 78 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FD50416930, 16 bytes long.
 Data: <&#248;wAP&#253;           > F8 77 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FD50416D40, 16 bytes long.
 Data: <&#208;wAP&#253;           > D0 77 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001FD50417650, 16 bytes long.
 Data: <&#160;&#190;?P&#253;           > A0 BE 3F 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001FD503FBEA0, 40 bytes long.
 Data: <PvAP&#253;    }AP&#253;   > 50 76 41 50 FD 01 00 00 90 7D 41 50 FD 01 00 00 
{252} normal block at 0x000001FD50416B60, 16 bytes long.
 Data: <&#176;wAP&#253;           > B0 77 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001FD50417510, 16 bytes long.
 Data: < wAP&#253;           > 88 77 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001FD50411050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001FD504170B0, 16 bytes long.
 Data: <`wAP&#253;           > 60 77 41 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001FD50417760, 992 bytes long.
 Data: <&#176;pAP&#253;   P AP&#253;   > B0 70 41 50 FD 01 00 00 50 10 41 50 FD 01 00 00 
{84} normal block at 0x000001FD50410BD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001FD5040CEB0, 16 bytes long.
 Data: <p&#196;?P&#253;           > 70 C4 3F 50 FD 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001FD503FC470, 40 bytes long.
 Data: <&#176;&#206;@P&#253;   &#208; AP&#253;   > B0 CE 40 50 FD 01 00 00 D0 0B 41 50 FD 01 00 00 
{61} normal block at 0x000001FD5040D590, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD5040D400, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FD5040D130, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FD5040CFF0, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001FD5040D630, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001FD5040DB30, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001FD5040D770, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001FD5040D680, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001FD5040D720, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001FD5040D360, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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