Task 38613430

Name CDK2_A14_A11_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND1792_0
Workunit 31565914
Created 16 Apr 2026, 19:55:20 UTC
Sent 16 Apr 2026, 19:55:26 UTC
Report deadline 21 Apr 2026, 19:55:26 UTC
Received 17 Apr 2026, 18:14:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 6 hours 10 min 57 sec
CPU time 6 hours 10 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.98 MB
Peak swap size 7.02 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:04:43 (13008): wrapper (7.9.26016): starting
14:04:43 (13008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
14:04:45 (13008): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:04:45 (13008): 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\5\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\5\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:09:12 (13008): C:/Windows/system32/cmd.exe exited; CPU time 22257.546875
20:09:12 (13008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 269322527 bytes.
Dumping objects ->
{3835326} normal block at 0x00000231E7DE4840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x00000231E7DE40D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000231E7DE4D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x00000231E7DE4A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x00000231E7DE43E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x00000231E99FBD30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000231E7DB9420, 200 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) : {3835237} normal block at 0x00000231E7DC0450, 8 bytes long.
 Data: <  &#145;&#233;1   > 00 00 91 E9 31 02 00 00 
{3834587} normal block at 0x00000231E7DB7DD0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000231E7DBFFA0, 8 bytes long.
 Data: <0&#138;&#222;&#231;1   > 30 8A DE E7 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000231E7DC0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000231E7DA5CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000231E7DB6520, 16 bytes long.
 Data: <( &#220;&#231;1           > 28 1E DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000231E7DB6480, 16 bytes long.
 Data: <  &#220;&#231;1           > 00 1E DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000231E7DBC470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000231E7DB6430, 16 bytes long.
 Data: <&#216; &#220;&#231;1           > D8 1D DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000231E7DB5E90, 16 bytes long.
 Data: <&#176; &#220;&#231;1           > B0 1D DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000231E7DB63E0, 16 bytes long.
 Data: <  &#220;&#231;1           > 88 1D DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231E7DB5E40, 16 bytes long.
 Data: <` &#220;&#231;1           > 60 1D DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231E7DBAB60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000231E7DB6110, 16 bytes long.
 Data: <x\&#218;&#231;1           > 78 5C DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000231E7DBCCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000231E7DB65C0, 16 bytes long.
 Data: <P\&#218;&#231;1           > 50 5C DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000231E7DB62F0, 16 bytes long.
 Data: <(\&#218;&#231;1           > 28 5C DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000231E7DB5DF0, 16 bytes long.
 Data: < \&#218;&#231;1           > 00 5C DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000231E7DB5C10, 16 bytes long.
 Data: <&#216;[&#218;&#231;1           > D8 5B DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231E7DC02C0, 16 bytes long.
 Data: <&#176;[&#218;&#231;1           > B0 5B DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000231E7DC0220, 16 bytes long.
 Data: < [&#218;&#231;1           > 88 5B DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000231E7DBCA10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000231E7DBFF50, 16 bytes long.
 Data: <`[&#218;&#231;1           > 60 5B DA E7 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231E7DA5B60, 320 bytes long.
 Data: <P &#219;&#231;1    &#202;&#219;&#231;1   > 50 FF DB E7 31 02 00 00 10 CA DB E7 31 02 00 00 
{269} normal block at 0x00000231E7DC01D0, 16 bytes long.
 Data: <@ &#220;&#231;1           > 40 1D DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000231E7DBFF00, 16 bytes long.
 Data: <  &#220;&#231;1           > 18 1D DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000231E7DBCD70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000231E7DC0630, 16 bytes long.
 Data: <&#240; &#220;&#231;1           > F0 1C DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000231E7DBC3B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000231E7DC05E0, 16 bytes long.
 Data: <8 &#220;&#231;1           > 38 1C DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000231E7DC0130, 16 bytes long.
 Data: <  &#220;&#231;1           > 10 1C DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000231E7DC0590, 16 bytes long.
 Data: <&#232; &#220;&#231;1           > E8 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000231E7DC0360, 16 bytes long.
 Data: <&#192; &#220;&#231;1           > C0 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000231E7DC0540, 16 bytes long.
 Data: <  &#220;&#231;1           > 98 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000231E7DC00E0, 16 bytes long.
 Data: <p &#220;&#231;1           > 70 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000231E7DC0400, 16 bytes long.
 Data: < &#174;&#219;&#231;1           > 00 AE DB E7 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000231E7DBAE00, 40 bytes long.
 Data: <  &#220;&#231;1   0 &#159;&#233;1   > 00 04 DC E7 31 02 00 00 30 BD 9F E9 31 02 00 00 
{255} normal block at 0x00000231E7DC04A0, 16 bytes long.
 Data: <P &#220;&#231;1           > 50 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000231E7DC0090, 16 bytes long.
 Data: <( &#220;&#231;1           > 28 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000231E7DBCB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000231E7DC04F0, 16 bytes long.
 Data: <  &#220;&#231;1           > 00 1B DC E7 31 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000231E7DC1B00, 992 bytes long.
 Data: <&#240; &#220;&#231;1   0&#203;&#219;&#231;1   > F0 04 DC E7 31 02 00 00 30 CB DB E7 31 02 00 00 
{87} normal block at 0x00000231E7DBC1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000231E7DB6980, 16 bytes long.
 Data: <&#240;&#170;&#219;&#231;1           > F0 AA DB E7 31 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000231E7DBAAF0, 40 bytes long.
 Data: < i&#219;&#231;1   &#208;&#193;&#219;&#231;1   > 80 69 DB E7 31 02 00 00 D0 C1 DB E7 31 02 00 00 
{64} normal block at 0x00000231E7DB6930, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000231E7DB6200, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000231E7DB61B0, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000231E7DB6160, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000231E7DB6B10, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000231E7DB6340, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000231E7DB5D00, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000231E7DB5F30, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000231E7DB68E0, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000231E7DB69D0, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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