Task 38601601

Name MCL1_A02_A25_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0749_0
Workunit 31556131
Created 9 Apr 2026, 15:25:26 UTC
Sent 9 Apr 2026, 15:26:04 UTC
Report deadline 14 Apr 2026, 15:26:04 UTC
Received 9 Apr 2026, 17:19:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 46 min 55 sec
CPU time 1 hours 41 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 527.55 MB
Peak swap size 12.86 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:27:08 (102824): wrapper (7.9.26016): starting
10:27:08 (102824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A25_0.pdb
QB_A02_A25_0.xml
QB_A02_A25.inpcrd
QB_A02_A25_input.yaml
QB_A02_A25.pdb
QB_A02_A25.prmtop
QB_A02_A25_sys.xml
run.bat
run.sh
10:27:09 (102824): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:27:09 (102824): 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\24\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\24\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
12:13:11 (102824): C:/Windows/system32/cmd.exe exited; CPU time 6109.328125
12:13:11 (102824): 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: 134556587 bytes.
Dumping objects ->
{3835491} normal block at 0x000002D4443153D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002D444315360, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000002D444315210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835458} normal block at 0x000002D4443152F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835447} normal block at 0x000002D444315130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835416} normal block at 0x000002D445FA8730, 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) : {3835403} normal block at 0x000002D44430DCF0, 8 bytes long.
 Data: <  'D&#212;   > 00 00 27 44 D4 02 00 00 
{3833963} normal block at 0x000002D44430E1A0, 8 bytes long.
 Data: <P[ F&#212;   > 50 5B 03 46 D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002D444301000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002D444302690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002D444316340, 16 bytes long.
 Data: <Ho1D&#212;           > 48 6F 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D444316AC0, 16 bytes long.
 Data: < o1D&#212;           > 20 6F 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D444310640, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002D444316660, 16 bytes long.
 Data: <&#248;n1D&#212;           > F8 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D444316A20, 16 bytes long.
 Data: <&#208;n1D&#212;           > D0 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D444316610, 16 bytes long.
 Data: <&#168;n1D&#212;           > A8 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D444315D50, 16 bytes long.
 Data: < n1D&#212;           > 80 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D444315520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002D4443169D0, 16 bytes long.
 Data: <&#232;N1D&#212;           > E8 4E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D44430FB00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002D444316200, 16 bytes long.
 Data: <&#192;N1D&#212;           > C0 4E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D444316020, 16 bytes long.
 Data: < N1D&#212;           > 98 4E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D444316A70, 16 bytes long.
 Data: <pN1D&#212;           > 70 4E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D4443163E0, 16 bytes long.
 Data: <HN1D&#212;           > 48 4E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D4443168E0, 16 bytes long.
 Data: < N1D&#212;           > 20 4E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D444316570, 16 bytes long.
 Data: <&#248;M1D&#212;           > F8 4D 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D44430FC20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002D444315EE0, 16 bytes long.
 Data: <&#208;M1D&#212;           > D0 4D 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D444314DD0, 320 bytes long.
 Data: <&#224;^1D&#212;    &#252;0D&#212;   > E0 5E 31 44 D4 02 00 00 20 FC 30 44 D4 02 00 00 
{277} normal block at 0x000002D444315DF0, 16 bytes long.
 Data: <`n1D&#212;           > 60 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D444316B60, 16 bytes long.
 Data: <8n1D&#212;           > 38 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D444310400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002D444316110, 16 bytes long.
 Data: < n1D&#212;           > 10 6E 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D444310340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002D4443162F0, 16 bytes long.
 Data: <Xm1D&#212;           > 58 6D 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D444315F30, 16 bytes long.
 Data: <0m1D&#212;           > 30 6D 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D4443165C0, 16 bytes long.
 Data: < m1D&#212;           > 08 6D 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D444316930, 16 bytes long.
 Data: <&#224;l1D&#212;           > E0 6C 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D444316890, 16 bytes long.
 Data: <&#184;l1D&#212;           > B8 6C 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D4443164D0, 16 bytes long.
 Data: < l1D&#212;           > 90 6C 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D444316840, 16 bytes long.
 Data: <&#176;T1D&#212;           > B0 54 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D4443154B0, 40 bytes long.
 Data: <@h1D&#212;   0&#135;&#250;E&#212;   > 40 68 31 44 D4 02 00 00 30 87 FA 45 D4 02 00 00 
{263} normal block at 0x000002D4443161B0, 16 bytes long.
 Data: <pl1D&#212;           > 70 6C 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D444316520, 16 bytes long.
 Data: <Hl1D&#212;           > 48 6C 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D444310220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002D444316750, 16 bytes long.
 Data: < l1D&#212;           > 20 6C 31 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D444316C20, 992 bytes long.
 Data: <Pg1D&#212;     1D&#212;   > 50 67 31 44 D4 02 00 00 20 02 31 44 D4 02 00 00 
{95} normal block at 0x000002D44430FB60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002D44430E4C0, 16 bytes long.
 Data: < &#203;/D&#212;           > 80 CB 2F 44 D4 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002D4442FCB80, 40 bytes long.
 Data: <&#192;&#228;0D&#212;   `&#251;0D&#212;   > C0 E4 30 44 D4 02 00 00 60 FB 30 44 D4 02 00 00 
{72} normal block at 0x000002D44430DB60, 16 bytes long.
 Data: < &#234;Sn&#246;           > 80 EA 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D44430E0B0, 16 bytes long.
 Data: <@&#233;Sn&#246;           > 40 E9 53 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D44430DD90, 16 bytes long.
 Data: <&#248;WPn&#246;           > F8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D44430E600, 16 bytes long.
 Data: <&#216;WPn&#246;           > D8 57 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D44430E380, 16 bytes long.
 Data: <P Pn&#246;           > 50 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D44430E100, 16 bytes long.
 Data: <0 Pn&#246;           > 30 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D44430E470, 16 bytes long.
 Data: <&#224; Pn&#246;           > E0 02 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D44430E010, 16 bytes long.
 Data: <  Pn&#246;           > 10 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D44430D840, 16 bytes long.
 Data: <p Pn&#246;           > 70 04 50 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D44430E150, 16 bytes long.
 Data: < &#192;Nn&#246;           > 18 C0 4E 6E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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