Task 38614307

Name CDK2_A03_A01_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND5262_0
Workunit 31566675
Created 17 Apr 2026, 12:58:37 UTC
Sent 17 Apr 2026, 12:58:41 UTC
Report deadline 22 Apr 2026, 12:58:41 UTC
Received 18 Apr 2026, 1:21:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 8 hours 50 min 6 sec
CPU time 8 hours 0 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.87 MB
Peak swap size 13.08 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:10:17 (5924): wrapper (7.9.26016): starting
11:10:17 (5924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
11:10:18 (5924): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:10:18 (5924): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
19:59:40 (5924): C:/Windows/system32/cmd.exe exited; CPU time 28826.125000
19:59:40 (5924): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 382295095 bytes.
Dumping objects ->
{3835554} normal block at 0x000001DE668A3730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001DE668A38F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001DE668A3C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835521} normal block at 0x000001DE668A3880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835510} normal block at 0x000001DE668A3C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835479} normal block at 0x000001DE686A5ED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001DE6697EEC0, 235 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) : {3835465} normal block at 0x000001DE6689CF10, 8 bytes long.
 Data: <  &#131;f&#222;   > 00 00 83 66 DE 01 00 00 
{3834689} normal block at 0x000001DE6688B4C0, 235 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 0x000001DE6689D1E0, 8 bytes long.
 Data: <&#160;&#211; f&#222;   > A0 D3 88 66 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001DE66890A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE668917F0, 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 0x000001DE668A45F0, 16 bytes long.
 Data: <&#168;Z&#138;f&#222;           > A8 5A 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE668A4B40, 16 bytes long.
 Data: < Z&#138;f&#222;           > 80 5A 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE668A05C0, 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 0x000001DE668A4820, 16 bytes long.
 Data: <XZ&#138;f&#222;           > 58 5A 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE668A4780, 16 bytes long.
 Data: <0Z&#138;f&#222;           > 30 5A 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DE668A45A0, 16 bytes long.
 Data: < Z&#138;f&#222;           > 08 5A 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE668A4960, 16 bytes long.
 Data: <&#224;Y&#138;f&#222;           > E0 59 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DE6688EA70, 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 0x000001DE668A4F50, 16 bytes long.
 Data: <&#184;&#250; f&#222;           > B8 FA 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE668A0680, 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 0x000001DE668A4550, 16 bytes long.
 Data: < &#250; f&#222;           > 90 FA 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DE668A4410, 16 bytes long.
 Data: <h&#250; f&#222;           > 68 FA 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE668A4C80, 16 bytes long.
 Data: <@&#250; f&#222;           > 40 FA 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE668A4640, 16 bytes long.
 Data: < &#250; f&#222;           > 18 FA 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE668A47D0, 16 bytes long.
 Data: <&#240;&#249; f&#222;           > F0 F9 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE668A43C0, 16 bytes long.
 Data: <&#200;&#249; f&#222;           > C8 F9 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE668A00E0, 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 0x000001DE668A5310, 16 bytes long.
 Data: <&#160;&#249; f&#222;           > A0 F9 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE6688F9A0, 320 bytes long.
 Data: < S&#138;f&#222;   &#224; &#138;f&#222;   > 10 53 8A 66 DE 01 00 00 E0 00 8A 66 DE 01 00 00 
{266} normal block at 0x000001DE668A5040, 16 bytes long.
 Data: <&#192;Y&#138;f&#222;           > C0 59 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DE668A5180, 16 bytes long.
 Data: < Y&#138;f&#222;           > 98 59 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE668A0BC0, 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 0x000001DE668A4500, 16 bytes long.
 Data: <pY&#138;f&#222;           > 70 59 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DE668A0620, 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 0x000001DE668A4A50, 16 bytes long.
 Data: <&#184;X&#138;f&#222;           > B8 58 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DE668A4910, 16 bytes long.
 Data: < X&#138;f&#222;           > 90 58 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DE668A4DC0, 16 bytes long.
 Data: <hX&#138;f&#222;           > 68 58 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DE668A52C0, 16 bytes long.
 Data: <@X&#138;f&#222;           > 40 58 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DE668A5220, 16 bytes long.
 Data: < X&#138;f&#222;           > 18 58 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DE668A5130, 16 bytes long.
 Data: <&#240;W&#138;f&#222;           > F0 57 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DE668A4F00, 16 bytes long.
 Data: <&#224;&#234; f&#222;           > E0 EA 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DE6688EAE0, 40 bytes long.
 Data: < O&#138;f&#222;   &#208;^jh&#222;   > 00 4F 8A 66 DE 01 00 00 D0 5E 6A 68 DE 01 00 00 
{252} normal block at 0x000001DE668A5270, 16 bytes long.
 Data: <&#208;W&#138;f&#222;           > D0 57 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DE668A4730, 16 bytes long.
 Data: <&#168;W&#138;f&#222;           > A8 57 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001DE668A0B60, 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 0x000001DE668A4B90, 16 bytes long.
 Data: < W&#138;f&#222;           > 80 57 8A 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001DE668A5780, 992 bytes long.
 Data: < K&#138;f&#222;   ` &#138;f&#222;   > 90 4B 8A 66 DE 01 00 00 60 0B 8A 66 DE 01 00 00 
{84} normal block at 0x000001DE668A0B00, 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 0x000001DE6689D820, 16 bytes long.
 Data: <&#160;&#194; f&#222;           > A0 C2 88 66 DE 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001DE6688C2A0, 40 bytes long.
 Data: < &#216;&#137;f&#222;     &#138;f&#222;   > 20 D8 89 66 DE 01 00 00 00 0B 8A 66 DE 01 00 00 
{61} normal block at 0x000001DE6689D960, 16 bytes long.
 Data: < &#234;&#165;{&#247;           > 80 EA A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DE6689D6E0, 16 bytes long.
 Data: <@&#233;&#165;{&#247;           > 40 E9 A5 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DE6689D7D0, 16 bytes long.
 Data: <&#248;W&#162;{&#247;           > F8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DE6689D4B0, 16 bytes long.
 Data: <&#216;W&#162;{&#247;           > D8 57 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DE6689D0A0, 16 bytes long.
 Data: <P &#162;{&#247;           > 50 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DE6689D140, 16 bytes long.
 Data: <0 &#162;{&#247;           > 30 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DE6689D460, 16 bytes long.
 Data: <&#224; &#162;{&#247;           > E0 02 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001DE6689D5F0, 16 bytes long.
 Data: <  &#162;{&#247;           > 10 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001DE6689D910, 16 bytes long.
 Data: <p &#162;{&#247;           > 70 04 A2 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001DE6689CBA0, 16 bytes long.
 Data: < &#192;&#160;{&#247;           > 18 C0 A0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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