Task 38607365

Name MCL1_A22_A24_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND9725_0
Workunit 31560866
Created 14 Apr 2026, 9:48:11 UTC
Sent 14 Apr 2026, 9:48:16 UTC
Report deadline 19 Apr 2026, 9:48:16 UTC
Received 15 Apr 2026, 12:13:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 3 hours 5 min 36 sec
CPU time 3 hours 3 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 496.69 MB
Peak swap size 9.53 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:49:30 (9064): wrapper (7.9.26016): starting
10:49:30 (9064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
10:49:31 (9064): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:49:32 (9064): 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\1\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\1\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
14:13:13 (9064): C:/Windows/system32/cmd.exe exited; CPU time 11009.750000
14:13:13 (9064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 100399995 bytes.
Dumping objects ->
{3835251} normal block at 0x000002483C32E970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002483A6F6C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002483A6F6C00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002483A6F6B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002483A6F6B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002483C37AFD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002483C281790, 235 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) : {3835161} normal block at 0x000002483A6EFA30, 8 bytes long.
 Data: <  &#172;:H   > 00 00 AC 3A 48 02 00 00 
{3834559} normal block at 0x000002483C2818C0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002483A6EF8A0, 8 bytes long.
 Data: < D@<H   > 00 44 40 3C 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002483A6E2D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002483A6E4170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002483A6F7160, 16 bytes long.
 Data: < &#131;o:H           > 08 83 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002483A6F7110, 16 bytes long.
 Data: <&#224;&#130;o:H           > E0 82 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002483A6F28D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002483A6F7070, 16 bytes long.
 Data: <&#184;&#130;o:H           > B8 82 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002483A6F7570, 16 bytes long.
 Data: < &#130;o:H           > 90 82 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002483A6F7E80, 16 bytes long.
 Data: <h&#130;o:H           > 68 82 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002483A6F7D90, 16 bytes long.
 Data: <@&#130;o:H           > 40 82 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002483A6F6D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002483A6F78E0, 16 bytes long.
 Data: <x n:H           > 78 0F 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002483A6F3470, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002483A6F7020, 16 bytes long.
 Data: <P n:H           > 50 0F 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002483A6F7700, 16 bytes long.
 Data: <( n:H           > 28 0F 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002483A6F7F20, 16 bytes long.
 Data: <  n:H           > 00 0F 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002483A6F73E0, 16 bytes long.
 Data: <&#216; n:H           > D8 0E 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002483A6F7A70, 16 bytes long.
 Data: <&#176; n:H           > B0 0E 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002483A6F72F0, 16 bytes long.
 Data: <  n:H           > 88 0E 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002483A6F2ED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002483A6F72A0, 16 bytes long.
 Data: <` n:H           > 60 0E 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002483A6E0E60, 320 bytes long.
 Data: <&#160;ro:H   &#208;.o:H   > A0 72 6F 3A 48 02 00 00 D0 2E 6F 3A 48 02 00 00 
{273} normal block at 0x000002483A6F7250, 16 bytes long.
 Data: < &#130;o:H           > 20 82 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002483A6F79D0, 16 bytes long.
 Data: <&#248; o:H           > F8 81 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002483A6F2810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002483A6F74D0, 16 bytes long.
 Data: <&#208; o:H           > D0 81 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002483A6F33B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002483A6F77F0, 16 bytes long.
 Data: <  o:H           > 18 81 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002483A6F70C0, 16 bytes long.
 Data: <&#240; o:H           > F0 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002483A6F7A20, 16 bytes long.
 Data: <&#200; o:H           > C8 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002483A6F7930, 16 bytes long.
 Data: <&#160; o:H           > A0 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002483A6F7D40, 16 bytes long.
 Data: <x o:H           > 78 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002483A6F7520, 16 bytes long.
 Data: <P o:H           > 50 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002483A6F7C50, 16 bytes long.
 Data: <&#224;lo:H           > E0 6C 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002483A6F6CE0, 40 bytes long.
 Data: <P|o:H   &#208;&#175;7<H   > 50 7C 6F 3A 48 02 00 00 D0 AF 37 3C 48 02 00 00 
{259} normal block at 0x000002483A6F7340, 16 bytes long.
 Data: <0 o:H           > 30 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002483A6F7980, 16 bytes long.
 Data: <  o:H           > 08 80 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002483A6F30B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002483A6F7660, 16 bytes long.
 Data: <&#224; o:H           > E0 7F 6F 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002483A6F7FE0, 992 bytes long.
 Data: <`vo:H   &#176;0o:H   > 60 76 6F 3A 48 02 00 00 B0 30 6F 3A 48 02 00 00 
{91} normal block at 0x000002483A6F3350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002483A6EFD00, 16 bytes long.
 Data: <@ n:H           > 40 00 6E 3A 48 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002483A6E0040, 40 bytes long.
 Data: < &#253;n:H   P3o:H   > 00 FD 6E 3A 48 02 00 00 50 33 6F 3A 48 02 00 00 
{68} normal block at 0x000002483A6EEFE0, 16 bytes long.
 Data: < &#234; &#162;&#246;           > 80 EA 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002483A6EF3A0, 16 bytes long.
 Data: <@&#233; &#162;&#246;           > 40 E9 90 A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002483A6EF7B0, 16 bytes long.
 Data: <&#248;W &#162;&#246;           > F8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002483A6EF620, 16 bytes long.
 Data: <&#216;W &#162;&#246;           > D8 57 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002483A6EFA80, 16 bytes long.
 Data: <P  &#162;&#246;           > 50 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002483A6EFB20, 16 bytes long.
 Data: <0  &#162;&#246;           > 30 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002483A6EF940, 16 bytes long.
 Data: <&#224;  &#162;&#246;           > E0 02 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002483A6EFCB0, 16 bytes long.
 Data: <   &#162;&#246;           > 10 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002483A6EF800, 16 bytes long.
 Data: <p  &#162;&#246;           > 70 04 8D A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002483A6EF760, 16 bytes long.
 Data: < &#192;&#139;&#162;&#246;           > 18 C0 8B A2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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