Task 38613855

Name MCL1_A15_A13_r0_3-QUICO_ATM_OpenFF_MCL1-4-6-RND5210_0
Workunit 31566272
Created 17 Apr 2026, 3:00:08 UTC
Sent 17 Apr 2026, 3:00:13 UTC
Report deadline 22 Apr 2026, 3:00:13 UTC
Received 17 Apr 2026, 7:37:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 4 hours 37 min 6 sec
CPU time 7 hours 17 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 412.17 MB
Peak swap size 1.90 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
23:02:13 (13816): wrapper (7.9.26016): starting
23:02:13 (13816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
23:02:14 (13816): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:02:14 (13816): 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
03:36:53 (13816): C:/Windows/system32/cmd.exe exited; CPU time 26249.546875
03:36:53 (13816): 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: 211777711 bytes.
Dumping objects ->
{3835302} normal block at 0x0000026439481090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x00000264394807D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000026439481480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000026439481560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000264394816B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x00000264395725D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002643958C3B0, 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) : {3835213} normal block at 0x0000026437B08A40, 8 bytes long.
 Data: <  &#163;7d   > 00 00 A3 37 64 02 00 00 
{3834564} normal block at 0x000002643958C930, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000026437B08B80, 8 bytes long.
 Data: <&#192; `9d   > C0 20 60 39 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026437B12100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026437AFD930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000026437B13F50, 16 bytes long.
 Data: <8C&#177;7d           > 38 43 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026437B13050, 16 bytes long.
 Data: < C&#177;7d           > 10 43 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026437B0D360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000026437B13500, 16 bytes long.
 Data: <&#232;B&#177;7d           > E8 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026437B13AA0, 16 bytes long.
 Data: <&#192;B&#177;7d           > C0 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026437B132D0, 16 bytes long.
 Data: < B&#177;7d           > 98 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026437B13F00, 16 bytes long.
 Data: <pB&#177;7d           > 70 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026437B0F0E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000026437B13C80, 16 bytes long.
 Data: < &#200;&#175;7d           > 88 C8 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026437B0D600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000026437B13A50, 16 bytes long.
 Data: <`&#200;&#175;7d           > 60 C8 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026437B134B0, 16 bytes long.
 Data: <8&#200;&#175;7d           > 38 C8 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026437B13D70, 16 bytes long.
 Data: < &#200;&#175;7d           > 10 C8 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026437B13EB0, 16 bytes long.
 Data: <&#232;&#199;&#175;7d           > E8 C7 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026437B138C0, 16 bytes long.
 Data: <&#192;&#199;&#175;7d           > C0 C7 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026437B13E60, 16 bytes long.
 Data: < &#199;&#175;7d           > 98 C7 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026437B0D1E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000026437B13730, 16 bytes long.
 Data: <p&#199;&#175;7d           > 70 C7 AF 37 64 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026437AFC770, 320 bytes long.
 Data: <07&#177;7d   &#224;&#209;&#176;7d   > 30 37 B1 37 64 02 00 00 E0 D1 B0 37 64 02 00 00 
{272} normal block at 0x0000026437B13280, 16 bytes long.
 Data: <PB&#177;7d           > 50 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026437B13870, 16 bytes long.
 Data: <(B&#177;7d           > 28 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026437B0DA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000026437B13690, 16 bytes long.
 Data: < B&#177;7d           > 00 42 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026437B0CE80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000026437B13A00, 16 bytes long.
 Data: <HA&#177;7d           > 48 41 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026437B13190, 16 bytes long.
 Data: < A&#177;7d           > 20 41 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026437B13820, 16 bytes long.
 Data: <&#248;@&#177;7d           > F8 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026437B13640, 16 bytes long.
 Data: <&#208;@&#177;7d           > D0 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026437B137D0, 16 bytes long.
 Data: <&#168;@&#177;7d           > A8 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026437B13140, 16 bytes long.
 Data: < @&#177;7d           > 80 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026437B13780, 16 bytes long.
 Data: <p&#240;&#176;7d           > 70 F0 B0 37 64 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026437B0F070, 40 bytes long.
 Data: < 7&#177;7d   &#208;%W9d   > 80 37 B1 37 64 02 00 00 D0 25 57 39 64 02 00 00 
{258} normal block at 0x0000026437B135F0, 16 bytes long.
 Data: <`@&#177;7d           > 60 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026437B139B0, 16 bytes long.
 Data: <8@&#177;7d           > 38 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026437B0D4E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000026437B13910, 16 bytes long.
 Data: < @&#177;7d           > 10 40 B1 37 64 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026437B14010, 992 bytes long.
 Data: < 9&#177;7d   &#224;&#212;&#176;7d   > 10 39 B1 37 64 02 00 00 E0 D4 B0 37 64 02 00 00 
{90} normal block at 0x0000026437B0D660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000026437B08540, 16 bytes long.
 Data: <0&#242;&#176;7d           > 30 F2 B0 37 64 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000026437B0F230, 40 bytes long.
 Data: <@&#133;&#176;7d   `&#214;&#176;7d   > 40 85 B0 37 64 02 00 00 60 D6 B0 37 64 02 00 00 
{67} normal block at 0x0000026437B08630, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026437B082C0, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026437B08900, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026437B08CC0, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026437B08AE0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026437B08090, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026437B08270, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026437B08810, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026437B08450, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026437B08C20, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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