Task 38608278

Name MCL1_A01_A24_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0647_0
Workunit 31561685
Created 14 Apr 2026, 15:20:31 UTC
Sent 14 Apr 2026, 15:44:08 UTC
Report deadline 19 Apr 2026, 15:44:08 UTC
Received 14 Apr 2026, 21:05:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628937
Run time 2 hours 53 min 7 sec
CPU time 2 hours 37 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,303.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 471.45 MB
Peak swap size 6.50 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:13:02 (7204): wrapper (7.9.26016): starting
19:13:02 (7204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
19:13:03 (7204): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:13:03 (7204): 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.
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
22:05:04 (7204): C:/Windows/system32/cmd.exe exited; CPU time 9467.906250
22:05:04 (7204): 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: 147228837 bytes.
Dumping objects ->
{3835306} normal block at 0x000001C5780FE4E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x000001C576506B90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x000001C576506B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x000001C576506D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001C576506F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x000001C57814B510, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001C57815FAB0, 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) : {3835217} normal block at 0x000001C5764FDB00, 8 bytes long.
 Data: <  &#169;v&#197;   > 00 00 A9 76 C5 01 00 00 
{3834571} normal block at 0x000001C578160030, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001C5764FCFC0, 8 bytes long.
 Data: <&#208;&#213;Nv&#197;   > D0 D5 4E 76 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C5764F0C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C5764F1A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001C5765078C0, 16 bytes long.
 Data: <&#200;&#132;Pv&#197;           > C8 84 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C576507280, 16 bytes long.
 Data: <&#160;&#132;Pv&#197;           > A0 84 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5765012E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001C576507230, 16 bytes long.
 Data: <x&#132;Pv&#197;           > 78 84 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C576507870, 16 bytes long.
 Data: <P&#132;Pv&#197;           > 50 84 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5765077D0, 16 bytes long.
 Data: <(&#132;Pv&#197;           > 28 84 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C576507730, 16 bytes long.
 Data: < &#132;Pv&#197;           > 00 84 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C576506C00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001C5765071E0, 16 bytes long.
 Data: <&#232;&#252;Nv&#197;           > E8 FC 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C576500FE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001C576507410, 16 bytes long.
 Data: <&#192;&#252;Nv&#197;           > C0 FC 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C576507FA0, 16 bytes long.
 Data: < &#252;Nv&#197;           > 98 FC 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5765076E0, 16 bytes long.
 Data: <p&#252;Nv&#197;           > 70 FC 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C576507F50, 16 bytes long.
 Data: <H&#252;Nv&#197;           > 48 FC 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C576507DC0, 16 bytes long.
 Data: < &#252;Nv&#197;           > 20 FC 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C576508040, 16 bytes long.
 Data: <&#248;&#251;Nv&#197;           > F8 FB 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C576500EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001C576507690, 16 bytes long.
 Data: <&#208;&#251;Nv&#197;           > D0 FB 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C5764EFBD0, 320 bytes long.
 Data: < vPv&#197;   &#192; Pv&#197;   > 90 76 50 76 C5 01 00 00 C0 0E 50 76 C5 01 00 00 
{274} normal block at 0x000001C5765072D0, 16 bytes long.
 Data: <&#224;&#131;Pv&#197;           > E0 83 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C5765080E0, 16 bytes long.
 Data: <&#184;&#131;Pv&#197;           > B8 83 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C576500F20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001C576507640, 16 bytes long.
 Data: < &#131;Pv&#197;           > 90 83 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C5765009E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001C5765075A0, 16 bytes long.
 Data: <&#216;&#130;Pv&#197;           > D8 82 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C576507F00, 16 bytes long.
 Data: <&#176;&#130;Pv&#197;           > B0 82 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C576507E10, 16 bytes long.
 Data: < &#130;Pv&#197;           > 88 82 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C576507550, 16 bytes long.
 Data: <`&#130;Pv&#197;           > 60 82 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C576507780, 16 bytes long.
 Data: <8&#130;Pv&#197;           > 38 82 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C576507B90, 16 bytes long.
 Data: < &#130;Pv&#197;           > 10 82 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C576507E60, 16 bytes long.
 Data: <`pPv&#197;           > 60 70 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C576507060, 40 bytes long.
 Data: <`~Pv&#197;    &#181; x&#197;   > 60 7E 50 76 C5 01 00 00 10 B5 14 78 C5 01 00 00 
{260} normal block at 0x000001C576507BE0, 16 bytes long.
 Data: <&#240; Pv&#197;           > F0 81 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C576507D20, 16 bytes long.
 Data: <&#200; Pv&#197;           > C8 81 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C576500920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001C576508090, 16 bytes long.
 Data: <&#160; Pv&#197;           > A0 81 50 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C5765081A0, 992 bytes long.
 Data: <  Pv&#197;    	Pv&#197;   > 90 80 50 76 C5 01 00 00 20 09 50 76 C5 01 00 00 
{92} normal block at 0x000001C576501220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001C5764FDBF0, 16 bytes long.
 Data: <&#160;&#209;Nv&#197;           > A0 D1 4E 76 C5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C5764ED1A0, 40 bytes long.
 Data: <&#240;&#219;Ov&#197;     Pv&#197;   > F0 DB 4F 76 C5 01 00 00 20 12 50 76 C5 01 00 00 
{69} normal block at 0x000001C5764FD4C0, 16 bytes long.
 Data: < &#234;&#252;&#203;&#247;           > 80 EA FC CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C5764FCED0, 16 bytes long.
 Data: <@&#233;&#252;&#203;&#247;           > 40 E9 FC CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5764FD060, 16 bytes long.
 Data: <&#248;W&#249;&#203;&#247;           > F8 57 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5764FCF20, 16 bytes long.
 Data: <&#216;W&#249;&#203;&#247;           > D8 57 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5764FDB50, 16 bytes long.
 Data: <P &#249;&#203;&#247;           > 50 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5764FDDD0, 16 bytes long.
 Data: <0 &#249;&#203;&#247;           > 30 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5764FD380, 16 bytes long.
 Data: <&#224; &#249;&#203;&#247;           > E0 02 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5764FDA60, 16 bytes long.
 Data: <  &#249;&#203;&#247;           > 10 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5764FD330, 16 bytes long.
 Data: <p &#249;&#203;&#247;           > 70 04 F9 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5764FD7E0, 16 bytes long.
 Data: < &#192;&#247;&#203;&#247;           > 18 C0 F7 CB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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