Task 38615105

Name MCL1_A13_A22_r0_4-QUICO_ATM_OpenFF_MCL1-5-6-RND0677_1
Workunit 31565548
Created 17 Apr 2026, 16:40:21 UTC
Sent 17 Apr 2026, 16:40:55 UTC
Report deadline 22 Apr 2026, 16:40:55 UTC
Received 17 Apr 2026, 19:54:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 1 hours 37 min 50 sec
CPU time 1 hours 37 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.03 MB
Peak swap size 12.64 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:19:20 (20724): wrapper (7.9.26016): starting
20:19:20 (20724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
20:19:21 (20724): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:19:21 (20724): 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
21:54:40 (20724): C:/Windows/system32/cmd.exe exited; CPU time 5870.265625
21:54:40 (20724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 124322610 bytes.
Dumping objects ->
{3835544} normal block at 0x000001FB33EB6B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x000001FB33EB6970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001FB33EB6C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835511} normal block at 0x000001FB33EB6900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001FB33EB6AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835469} normal block at 0x000001FB35C15CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835458} normal block at 0x000001FB35C2E0F0, 85 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) : {3835455} normal block at 0x000001FB33EADE50, 8 bytes long.
 Data: <  M4&#251;   > 00 00 4D 34 FB 01 00 00 
{3834683} normal block at 0x000001FB35C2E2D0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FB33EAD400, 8 bytes long.
 Data: <@R&#199;5&#251;   > 40 52 C7 35 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FB33EA10A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FB33EA1FB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FB33EB7680, 16 bytes long.
 Data: <8&#130;&#235;3&#251;           > 38 82 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FB33EB73B0, 16 bytes long.
 Data: < &#130;&#235;3&#251;           > 10 82 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FB33EB08D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FB33EB7360, 16 bytes long.
 Data: <&#232; &#235;3&#251;           > E8 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FB33EB75E0, 16 bytes long.
 Data: <&#192; &#235;3&#251;           > C0 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FB33EB7310, 16 bytes long.
 Data: <  &#235;3&#251;           > 98 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FB33EB7DB0, 16 bytes long.
 Data: <p &#235;3&#251;           > 70 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FB33EB6D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FB33EB7810, 16 bytes long.
 Data: <h &#234;3&#251;           > 68 05 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FB33EB0B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FB33EB7AE0, 16 bytes long.
 Data: <@ &#234;3&#251;           > 40 05 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FB33EB7CC0, 16 bytes long.
 Data: <  &#234;3&#251;           > 18 05 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FB33EB7270, 16 bytes long.
 Data: <&#240; &#234;3&#251;           > F0 04 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FB33EB6F50, 16 bytes long.
 Data: <&#200; &#234;3&#251;           > C8 04 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FB33EB7590, 16 bytes long.
 Data: <&#160; &#234;3&#251;           > A0 04 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FB33EB7E00, 16 bytes long.
 Data: <x &#234;3&#251;           > 78 04 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FB33EB0BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FB33EB7C20, 16 bytes long.
 Data: <P &#234;3&#251;           > 50 04 EA 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FB33EA0450, 320 bytes long.
 Data: < |&#235;3&#251;   &#208; &#235;3&#251;   > 20 7C EB 33 FB 01 00 00 D0 0B EB 33 FB 01 00 00 
{275} normal block at 0x000001FB33EB72C0, 16 bytes long.
 Data: <P &#235;3&#251;           > 50 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FB33EB7950, 16 bytes long.
 Data: <( &#235;3&#251;           > 28 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FB33EB1410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FB33EB7220, 16 bytes long.
 Data: <  &#235;3&#251;           > 00 81 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FB33EB0810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FB33EB7540, 16 bytes long.
 Data: <H &#235;3&#251;           > 48 80 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FB33EB7180, 16 bytes long.
 Data: <  &#235;3&#251;           > 20 80 EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FB33EB74A0, 16 bytes long.
 Data: <&#248; &#235;3&#251;           > F8 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FB33EB7630, 16 bytes long.
 Data: <&#208; &#235;3&#251;           > D0 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FB33EB6FF0, 16 bytes long.
 Data: <&#168; &#235;3&#251;           > A8 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FB33EB7C70, 16 bytes long.
 Data: <  &#235;3&#251;           > 80 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FB33EB71D0, 16 bytes long.
 Data: <&#240;l&#235;3&#251;           > F0 6C EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FB33EB6CF0, 40 bytes long.
 Data: <&#208;q&#235;3&#251;   &#240;\&#193;5&#251;   > D0 71 EB 33 FB 01 00 00 F0 5C C1 35 FB 01 00 00 
{261} normal block at 0x000001FB33EB7450, 16 bytes long.
 Data: <` &#235;3&#251;           > 60 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FB33EB79A0, 16 bytes long.
 Data: <8 &#235;3&#251;           > 38 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FB33EB1350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FB33EB74F0, 16 bytes long.
 Data: <  &#235;3&#251;           > 10 7F EB 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FB33EB7F10, 992 bytes long.
 Data: <&#240;t&#235;3&#251;   P &#235;3&#251;   > F0 74 EB 33 FB 01 00 00 50 13 EB 33 FB 01 00 00 
{93} normal block at 0x000001FB33EB0E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FB33EAD950, 16 bytes long.
 Data: <P&#222;&#233;3&#251;           > 50 DE E9 33 FB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FB33E9DE50, 40 bytes long.
 Data: <P&#217;&#234;3&#251;     &#235;3&#251;   > 50 D9 EA 33 FB 01 00 00 10 0E EB 33 FB 01 00 00 
{70} normal block at 0x000001FB33EADB80, 16 bytes long.
 Data: < &#234;9&#220;&#247;           > 80 EA 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FB33EADCC0, 16 bytes long.
 Data: <@&#233;9&#220;&#247;           > 40 E9 39 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FB33EADC20, 16 bytes long.
 Data: <&#248;W6&#220;&#247;           > F8 57 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FB33EACFF0, 16 bytes long.
 Data: <&#216;W6&#220;&#247;           > D8 57 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FB33EAD220, 16 bytes long.
 Data: <P 6&#220;&#247;           > 50 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FB33EAD720, 16 bytes long.
 Data: <0 6&#220;&#247;           > 30 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FB33EAD810, 16 bytes long.
 Data: <&#224; 6&#220;&#247;           > E0 02 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FB33EAD310, 16 bytes long.
 Data: <  6&#220;&#247;           > 10 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FB33EAD1D0, 16 bytes long.
 Data: <p 6&#220;&#247;           > 70 04 36 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FB33EAD590, 16 bytes long.
 Data: < &#192;4&#220;&#247;           > 18 C0 34 DC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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