Task 38607021

Name CDK2_A03_A04_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND6871_0
Workunit 31560721
Created 14 Apr 2026, 8:30:01 UTC
Sent 14 Apr 2026, 8:32:48 UTC
Report deadline 19 Apr 2026, 8:32:48 UTC
Received 15 Apr 2026, 10:40:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650421
Run time 6 hours 58 min 27 sec
CPU time 6 hours 34 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.40 MB
Peak swap size 5.48 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:20:17 (14256): wrapper (7.9.26016): starting
21:20:17 (14256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
21:20:18 (14256): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:20:18 (14256): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835181} normal block at 0x000001FD3E83CD90, 8 bytes long.
 Data: <   >    > 00 00 81 3E FD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834032} normal block at 0x000001FD3E82D5C0, 1080 bytes long.
 Data: < F              > FC 46 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001FD3E832010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:04:45 (32796): wrapper (7.9.26016): starting
12:04:45 (32796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#199;&#207;&#192;&#167; &#181;&#240;&#183;&#186;&#197;&#205;&#184;&#174; &#182;&#199;&#180;&#194; &#198;&#196;&#192;&#207; C:\ProgramData\BOINC\slots\0\tmp&#192;&#204;(&#176;&#161;) &#192;&#204;&#185;&#204; &#192;&#214;&#189;&#192;&#180;&#207;&#180;&#217;.
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
19:03:08 (32796): C:/Windows/system32/cmd.exe exited; CPU time 23668.390625
19:03:08 (32796): 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: 475097060 bytes.
Dumping objects ->
{1537} normal block at 0x000001F89D144200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1526} normal block at 0x000001F89D1446D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1515} normal block at 0x000001F89D144270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1504} normal block at 0x000001F89D144350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1493} normal block at 0x000001F89D144190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1462} normal block at 0x000001F89D12FB00, 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) : {1448} normal block at 0x000001F89D145300, 8 bytes long.
 Data: <  M     > 00 00 4D 9D F8 01 00 00 
{300} normal block at 0x000001F89D145030, 8 bytes long.
 Data: < `      > A0 60 14 9D F8 01 00 00 
{291} normal block at 0x000001F89D12DEE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001F89D144EF0, 16 bytes long.
 Data: < _              > A8 5F 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F89D144D60, 16 bytes long.
 Data: < _              > 80 5F 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F89D140D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001F89D145760, 16 bytes long.
 Data: <X_              > 58 5F 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F89D1453F0, 16 bytes long.
 Data: <0_              > 30 5F 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F89D145490, 16 bytes long.
 Data: < _              > 08 5F 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F89D144FE0, 16 bytes long.
 Data: < ^              > E0 5E 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F89D144580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001F89D144D10, 16 bytes long.
 Data: <H               > 48 0E 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F89D140140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001F89D144CC0, 16 bytes long.
 Data: <                > 20 0E 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F89D145350, 16 bytes long.
 Data: <                > F8 0D 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F89D1451C0, 16 bytes long.
 Data: <                > D0 0D 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F89D145530, 16 bytes long.
 Data: <                > A8 0D 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F89D145080, 16 bytes long.
 Data: <                > 80 0D 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F89D145C10, 16 bytes long.
 Data: <X               > 58 0D 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F89D140080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001F89D145BC0, 16 bytes long.
 Data: <0               > 30 0D 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F89D130D30, 320 bytes long.
 Data: < [              > C0 5B 14 9D F8 01 00 00 80 00 14 9D F8 01 00 00 
{270} normal block at 0x000001F89D145B70, 16 bytes long.
 Data: < ^              > C0 5E 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F89D145710, 16 bytes long.
 Data: < ^              > 98 5E 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F89D140200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001F89D145170, 16 bytes long.
 Data: <p^              > 70 5E 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F89D140380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001F89D145AD0, 16 bytes long.
 Data: < ]              > B8 5D 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F89D144F40, 16 bytes long.
 Data: < ]              > 90 5D 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F89D145B20, 16 bytes long.
 Data: <h]              > 68 5D 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F89D144EA0, 16 bytes long.
 Data: <@]              > 40 5D 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F89D145A80, 16 bytes long.
 Data: < ]              > 18 5D 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F89D144F90, 16 bytes long.
 Data: < \              > F0 5C 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F89D145120, 16 bytes long.
 Data: < E              > 10 45 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F89D144510, 40 bytes long.
 Data: < Q              > 20 51 14 9D F8 01 00 00 00 FB 12 9D F8 01 00 00 
{256} normal block at 0x000001F89D144E50, 16 bytes long.
 Data: < \              > D0 5C 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F89D145990, 16 bytes long.
 Data: < \              > A8 5C 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F89D140680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001F89D144E00, 16 bytes long.
 Data: < \              > 80 5C 14 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F89D145C80, 992 bytes long.
 Data: < N              > 00 4E 14 9D F8 01 00 00 80 06 14 9D F8 01 00 00 
{88} normal block at 0x000001F89D1408C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001F89D13D4A0, 16 bytes long.
 Data: <0               > 30 FD 13 9D F8 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F89D13FD30, 40 bytes long.
 Data: <                > A0 D4 13 9D F8 01 00 00 C0 08 14 9D F8 01 00 00 
{63} normal block at 0x000001F89D13D540, 16 bytes long.
 Data: <                > 80 EA C4 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F89D13D1D0, 16 bytes long.
 Data: <@               > 40 E9 C4 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F89D13CA00, 16 bytes long.
 Data: < W              > F8 57 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F89D13CF00, 16 bytes long.
 Data: < W              > D8 57 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F89D13CEB0, 16 bytes long.
 Data: <P               > 50 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F89D13CE60, 16 bytes long.
 Data: <0               > 30 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F89D13C960, 16 bytes long.
 Data: <                > E0 02 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F89D13D180, 16 bytes long.
 Data: <                > 10 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F89D13CB90, 16 bytes long.
 Data: <p               > 70 04 C1 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F89D13D360, 16 bytes long.
 Data: <                > 18 C0 BF 9B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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