Task 38599676

Name MCL1_A27_A24_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND1242_1
Workunit 31554539
Created 8 Apr 2026, 20:06:48 UTC
Sent 8 Apr 2026, 20:06:53 UTC
Report deadline 13 Apr 2026, 20:06:53 UTC
Received 8 Apr 2026, 21:49:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648120
Run time 1 hours 42 min 34 sec
CPU time 1 hours 43 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,747.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.23 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:08:08 (20764): wrapper (7.9.26016): starting
22:08:08 (20764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A24_0.pdb
QB_A27_A24_0.xml
QB_A27_A24.inpcrd
QB_A27_A24_input.yaml
QB_A27_A24.pdb
QB_A27_A24.prmtop
QB_A27_A24_sys.xml
run.bat
run.sh
22:08:09 (20764): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:08:09 (20764): 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\33\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\33\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
23:48:57 (20764): C:/Windows/system32/cmd.exe exited; CPU time 6219.500000
23:48:57 (20764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 131161563 bytes.
Dumping objects ->
{3835616} normal block at 0x000002361515C260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000002361515C7A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x00000236133B0230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835583} normal block at 0x00000236133B07E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x00000236133B0690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835541} normal block at 0x00000236151A5EA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000236151BEB50, 102 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) : {3835527} normal block at 0x00000236133AD480, 8 bytes long.
 Data: <    6   > 00 00 8D 13 36 02 00 00 
{3834719} normal block at 0x00000236151BE890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000236133AD5C0, 8 bytes long.
 Data: <&#192;&#215;9 6   > C0 D7 39 13 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000236133A0CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000236133A1B50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000236133B5DA0, 16 bytes long.
 Data: <&#232;e; 6           > E8 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000236133B5FD0, 16 bytes long.
 Data: <&#192;e; 6           > C0 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000236133B0A70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000236133B58F0, 16 bytes long.
 Data: < e; 6           > 98 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000236133B53F0, 16 bytes long.
 Data: <pe; 6           > 70 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000236133B55D0, 16 bytes long.
 Data: <He; 6           > 48 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000236133B5F80, 16 bytes long.
 Data: < e; 6           > 20 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000236133B0310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000236133B61B0, 16 bytes long.
 Data: <&#168;&#238;9 6           > A8 EE 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000236133B09B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000236133B56C0, 16 bytes long.
 Data: < &#238;9 6           > 80 EE 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000236133B58A0, 16 bytes long.
 Data: <X&#238;9 6           > 58 EE 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000236133B5C60, 16 bytes long.
 Data: <0&#238;9 6           > 30 EE 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000236133B5B70, 16 bytes long.
 Data: < &#238;9 6           > 08 EE 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000236133B5710, 16 bytes long.
 Data: <&#224;&#237;9 6           > E0 ED 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000236133B5AD0, 16 bytes long.
 Data: <&#184;&#237;9 6           > B8 ED 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000236133B1730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000236133B5440, 16 bytes long.
 Data: < &#237;9 6           > 90 ED 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002361339ED90, 320 bytes long.
 Data: <@T; 6   0 ; 6   > 40 54 3B 13 36 02 00 00 30 17 3B 13 36 02 00 00 
{276} normal block at 0x00000236133B5E90, 16 bytes long.
 Data: < e; 6           > 00 65 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000236133B5580, 16 bytes long.
 Data: <&#216;d; 6           > D8 64 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000236133B1850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000236133B5350, 16 bytes long.
 Data: <&#176;d; 6           > B0 64 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000236133B11F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000236133B6110, 16 bytes long.
 Data: <&#248;c; 6           > F8 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000236133B5760, 16 bytes long.
 Data: <&#208;c; 6           > D0 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000236133B53A0, 16 bytes long.
 Data: <&#168;c; 6           > A8 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000236133B5300, 16 bytes long.
 Data: < c; 6           > 80 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000236133B5A30, 16 bytes long.
 Data: <Xc; 6           > 58 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000236133B5D50, 16 bytes long.
 Data: <0c; 6           > 30 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000236133B6020, 16 bytes long.
 Data: <` ; 6           > 60 04 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000236133B0460, 40 bytes long.
 Data: < `; 6   &#160;^  6   > 20 60 3B 13 36 02 00 00 A0 5E 1A 15 36 02 00 00 
{262} normal block at 0x00000236133B6160, 16 bytes long.
 Data: < c; 6           > 10 63 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000236133B59E0, 16 bytes long.
 Data: <&#232;b; 6           > E8 62 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000236133B0E90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000236133B5530, 16 bytes long.
 Data: <&#192;b; 6           > C0 62 3B 13 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000236133B62C0, 992 bytes long.
 Data: <0U; 6     ; 6   > 30 55 3B 13 36 02 00 00 90 0E 3B 13 36 02 00 00 
{94} normal block at 0x00000236133B1670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000236133AD840, 16 bytes long.
 Data: <&#208;&#193;9 6           > D0 C1 39 13 36 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002361339C1D0, 40 bytes long.
 Data: <@&#216;: 6   p ; 6   > 40 D8 3A 13 36 02 00 00 70 16 3B 13 36 02 00 00 
{71} normal block at 0x00000236133ADB10, 16 bytes long.
 Data: < &#234;X&#217;&#246;           > 80 EA 58 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000236133AD6B0, 16 bytes long.
 Data: <@&#233;X&#217;&#246;           > 40 E9 58 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000236133ADAC0, 16 bytes long.
 Data: <&#248;WU&#217;&#246;           > F8 57 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000236133AD020, 16 bytes long.
 Data: <&#216;WU&#217;&#246;           > D8 57 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000236133AD390, 16 bytes long.
 Data: <P U&#217;&#246;           > 50 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000236133AD520, 16 bytes long.
 Data: <0 U&#217;&#246;           > 30 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000236133AD0C0, 16 bytes long.
 Data: <&#224; U&#217;&#246;           > E0 02 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000236133ADBB0, 16 bytes long.
 Data: <  U&#217;&#246;           > 10 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000236133AD890, 16 bytes long.
 Data: <p U&#217;&#246;           > 70 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000236133ADA70, 16 bytes long.
 Data: < &#192;S&#217;&#246;           > 18 C0 53 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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