Task 38633850

Name cdk8_A02_A01_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND6711_0
Workunit 31582527
Created 27 Apr 2026, 12:38:00 UTC
Sent 27 Apr 2026, 12:38:06 UTC
Report deadline 2 May 2026, 12:38:06 UTC
Received 2 May 2026, 5:57:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638317
Run time 5 hours 20 min 54 sec
CPU time 5 hours 20 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,026.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,011.35 MB
Peak swap size 10.42 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:43:32 (4280): wrapper (7.9.26016): starting
09:43:32 (4280): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A01_0.pdb
QB_A02_A01_0.xml
QB_A02_A01.inpcrd
QB_A02_A01_input.yaml
QB_A02_A01.pdb
QB_A02_A01.prmtop
QB_A02_A01_sys.xml
run.bat
run.sh
09:43:33 (4280): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:43:33 (4280): 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\1\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\1\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
14:55:56 (4280): C:/Windows/system32/cmd.exe exited; CPU time 19254.421875
14:55:56 (4280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 364205387 bytes.
Dumping objects ->
{3835557} normal block at 0x000001FBBF444A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001FBBF4446E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001FBBF444670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835524} normal block at 0x000001FBBF444600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001FBBF4447C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835482} normal block at 0x000001FBC1429F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x000001FBBF4A9330, 141 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) : {3835468} normal block at 0x000001FBBF43D090, 8 bytes long.
 Data: <  @&#191;    > 00 00 40 BF FB 01 00 00 
{3834748} normal block at 0x000001FBBF4A9400, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834049} normal block at 0x000001FBBF43D400, 8 bytes long.
 Data: <&#176;4H&#193;    > B0 34 48 C1 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FBBF431710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FBBF430140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FBBF445A80, 16 bytes long.
 Data: < dD&#191;            > F8 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBBF4460C0, 16 bytes long.
 Data: <&#208;dD&#191;            > D0 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FBBF441380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FBBF445760, 16 bytes long.
 Data: <&#168;dD&#191;            > A8 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBBF445C60, 16 bytes long.
 Data: < dD&#191;            > 80 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FBBF445530, 16 bytes long.
 Data: <XdD&#191;            > 58 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FBBF445210, 16 bytes long.
 Data: <0dD&#191;            > 30 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FBBF444910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FBBF4453A0, 16 bytes long.
 Data: <&#216;&#179;B&#191;            > D8 B3 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FBBF4411A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FBBF445E90, 16 bytes long.
 Data: <&#176;&#179;B&#191;            > B0 B3 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBBF445260, 16 bytes long.
 Data: < &#179;B&#191;            > 88 B3 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FBBF445DF0, 16 bytes long.
 Data: <`&#179;B&#191;            > 60 B3 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBBF445CB0, 16 bytes long.
 Data: <8&#179;B&#191;            > 38 B3 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FBBF445FD0, 16 bytes long.
 Data: < &#179;B&#191;            > 10 B3 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBBF4455D0, 16 bytes long.
 Data: < &#178;B&#191;            > E8 B2 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FBBF440AE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FBBF445E40, 16 bytes long.
 Data: <&#192;&#178;B&#191;            > C0 B2 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBBF42B2C0, 320 bytes long.
 Data: <@^D&#191;      D&#191;    > 40 5E 44 BF FB 01 00 00 E0 0A 44 BF FB 01 00 00 
{274} normal block at 0x000001FBBF445850, 16 bytes long.
 Data: < dD&#191;            > 10 64 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBBF445670, 16 bytes long.
 Data: < cD&#191;            > E8 63 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FBBF440840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FBBF445620, 16 bytes long.
 Data: <&#192;cD&#191;            > C0 63 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FBBF440660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FBBF445F30, 16 bytes long.
 Data: < cD&#191;            > 08 63 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FBBF445BC0, 16 bytes long.
 Data: < bD&#191;            > E0 62 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBBF445490, 16 bytes long.
 Data: <&#184;bD&#191;            > B8 62 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBBF445EE0, 16 bytes long.
 Data: < bD&#191;            > 90 62 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FBBF445C10, 16 bytes long.
 Data: <hbD&#191;            > 68 62 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBBF446160, 16 bytes long.
 Data: <@bD&#191;            > 40 62 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FBBF445AD0, 16 bytes long.
 Data: <PGD&#191;            > 50 47 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FBBF444750, 40 bytes long.
 Data: <&#208;ZD&#191;      B&#193;    > D0 5A 44 BF FB 01 00 00 00 9F 42 C1 FB 01 00 00 
{260} normal block at 0x000001FBBF445440, 16 bytes long.
 Data: < bD&#191;            > 20 62 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FBBF446070, 16 bytes long.
 Data: < aD&#191;            > F8 61 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FBBF440C60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FBBF445580, 16 bytes long.
 Data: <&#208;aD&#191;            > D0 61 44 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FBBF4461D0, 992 bytes long.
 Data: < UD&#191;    ` D&#191;    > 80 55 44 BF FB 01 00 00 60 0C 44 BF FB 01 00 00 
{92} normal block at 0x000001FBBF440900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FBBF43DD60, 16 bytes long.
 Data: <@&#197;B&#191;            > 40 C5 42 BF FB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FBBF42C540, 40 bytes long.
 Data: <`&#221;C&#191;     	D&#191;    > 60 DD 43 BF FB 01 00 00 00 09 44 BF FB 01 00 00 
{67} normal block at 0x000001FBBF43D860, 16 bytes long.
 Data: <  F             > 80 EA 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FBBF43D220, 16 bytes long.
 Data: <@ F             > 40 E9 46 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FBBF43CEB0, 16 bytes long.
 Data: < WC             > F8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FBBF43D540, 16 bytes long.
 Data: <&#216;WC             > D8 57 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FBBF43D040, 16 bytes long.
 Data: <P C             > 50 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FBBF43DA40, 16 bytes long.
 Data: <0 C             > 30 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FBBF43DAE0, 16 bytes long.
 Data: <  C             > E0 02 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FBBF43D630, 16 bytes long.
 Data: <  C             > 10 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001FBBF43CF00, 16 bytes long.
 Data: <p C             > 70 04 43 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001FBBF43DA90, 16 bytes long.
 Data: < &#192;A             > 18 C0 41 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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