Task 38609450

Name MCL1_A09_A40_r0_1-QUICO_ATM_OpenFF_MCL1-3-6-RND6720_1
Workunit 31562326
Created 14 Apr 2026, 23:50:50 UTC
Sent 14 Apr 2026, 23:50:53 UTC
Report deadline 19 Apr 2026, 23:50:53 UTC
Received 15 Apr 2026, 19:06:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651871
Run time 3 hours 58 min 49 sec
CPU time 3 hours 58 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,690.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 478.20 MB
Peak swap size 9.48 GB
Peak disk usage 3.95 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
17:21:56 (4960): wrapper (7.9.26016): starting
17:21:56 (4960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A40_0.pdb
QB_A09_A40_0.xml
QB_A09_A40.inpcrd
QB_A09_A40_input.yaml
QB_A09_A40.pdb
QB_A09_A40.prmtop
QB_A09_A40_sys.xml
run.bat
run.sh
17:21:58 (4960): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:21:58 (4960): 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\2\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\2\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
21:05:51 (4960): C:/Windows/system32/cmd.exe exited; CPU time 14329.218750
21:05:51 (4960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 132248389 bytes.
Dumping objects ->
{3835306} normal block at 0x000001E39E4A0B50, 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 0x000001E39E4A15D0, 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 0x000001E39E4A0920, 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 0x000001E39E4A16B0, 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 0x000001E39E4A0FB0, 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 0x000001E39E54B9A0, 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 0x000001E39E4E8290, 180 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 0x000001E39C8B7BE0, 8 bytes long.
 Data: <  &#132;&#156;&#227;   > 00 00 84 9C E3 01 00 00 
{3834572} normal block at 0x000001E39E4E7C00, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E39C8B7A50, 8 bytes long.
 Data: <&#240;cZ&#158;&#227;   > F0 63 5A 9E E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E39C8C13E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E39C8BD140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E39C8C2CE0, 16 bytes long.
 Data: < 6&#140;&#156;&#227;           > 88 36 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E39C8C2C90, 16 bytes long.
 Data: <`6&#140;&#156;&#227;           > 60 36 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E39C8BDC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E39C8C25B0, 16 bytes long.
 Data: <86&#140;&#156;&#227;           > 38 36 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E39C8C2BF0, 16 bytes long.
 Data: < 6&#140;&#156;&#227;           > 10 36 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E39C8C2BA0, 16 bytes long.
 Data: <&#232;5&#140;&#156;&#227;           > E8 35 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E39C8C2B50, 16 bytes long.
 Data: <&#192;5&#140;&#156;&#227;           > C0 35 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E39C8BC520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E39C8C2B00, 16 bytes long.
 Data: <&#216;&#208;&#139;&#156;&#227;           > D8 D0 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E39C8BD4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E39C8C2C40, 16 bytes long.
 Data: <&#176;&#208;&#139;&#156;&#227;           > B0 D0 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E39C8C2AB0, 16 bytes long.
 Data: < &#208;&#139;&#156;&#227;           > 88 D0 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E39C8C27E0, 16 bytes long.
 Data: <`&#208;&#139;&#156;&#227;           > 60 D0 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E39C8C2E20, 16 bytes long.
 Data: <8&#208;&#139;&#156;&#227;           > 38 D0 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E39C8C2E70, 16 bytes long.
 Data: < &#208;&#139;&#156;&#227;           > 10 D0 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E39C8C2790, 16 bytes long.
 Data: <&#232;&#207;&#139;&#156;&#227;           > E8 CF 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E39C8BDB30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E39C8C2240, 16 bytes long.
 Data: <&#192;&#207;&#139;&#156;&#227;           > C0 CF 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E39C8BCFC0, 320 bytes long.
 Data: <@"&#140;&#156;&#227;   0&#219;&#139;&#156;&#227;   > 40 22 8C 9C E3 01 00 00 30 DB 8B 9C E3 01 00 00 
{268} normal block at 0x000001E39C8C2560, 16 bytes long.
 Data: <&#160;5&#140;&#156;&#227;           > A0 35 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E39C8C22E0, 16 bytes long.
 Data: <x5&#140;&#156;&#227;           > 78 35 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E39C8BD8F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E39C8C2970, 16 bytes long.
 Data: <P5&#140;&#156;&#227;           > 50 35 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E39C8BD9B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E39C8C3000, 16 bytes long.
 Data: < 4&#140;&#156;&#227;           > 98 34 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E39C8C2420, 16 bytes long.
 Data: <p4&#140;&#156;&#227;           > 70 34 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E39C8C30F0, 16 bytes long.
 Data: <H4&#140;&#156;&#227;           > 48 34 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E39C8C2A60, 16 bytes long.
 Data: < 4&#140;&#156;&#227;           > 20 34 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E39C8C3140, 16 bytes long.
 Data: <&#248;3&#140;&#156;&#227;           > F8 33 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E39C8C30A0, 16 bytes long.
 Data: <&#208;3&#140;&#156;&#227;           > D0 33 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E39C8C2510, 16 bytes long.
 Data: <&#208;&#195;&#139;&#156;&#227;           > D0 C3 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E39C8BC3D0, 40 bytes long.
 Data: < %&#140;&#156;&#227;   &#160; T&#158;&#227;   > 10 25 8C 9C E3 01 00 00 A0 B9 54 9E E3 01 00 00 
{254} normal block at 0x000001E39C8C2F60, 16 bytes long.
 Data: <&#176;3&#140;&#156;&#227;           > B0 33 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E39C8C2290, 16 bytes long.
 Data: < 3&#140;&#156;&#227;           > 88 33 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E39C8BD3B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E39C8C23D0, 16 bytes long.
 Data: <`3&#140;&#156;&#227;           > 60 33 8C 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E39C8C3360, 992 bytes long.
 Data: <&#208;#&#140;&#156;&#227;   &#176;&#211;&#139;&#156;&#227;   > D0 23 8C 9C E3 01 00 00 B0 D3 8B 9C E3 01 00 00 
{86} normal block at 0x000001E39C8BD710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E39C8B73C0, 16 bytes long.
 Data: <&#240;&#194;&#139;&#156;&#227;           > F0 C2 8B 9C E3 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E39C8BC2F0, 40 bytes long.
 Data: <&#192;s&#139;&#156;&#227;    &#215;&#139;&#156;&#227;   > C0 73 8B 9C E3 01 00 00 10 D7 8B 9C E3 01 00 00 
{63} normal block at 0x000001E39C8B7870, 16 bytes long.
 Data: <&#128;&#234;&#203;&#166;&#246;           > 80 EA CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E39C8B7820, 16 bytes long.
 Data: <@&#233;&#203;&#166;&#246;           > 40 E9 CB A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E39C8B76E0, 16 bytes long.
 Data: <&#248;W&#200;&#166;&#246;           > F8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E39C8B7780, 16 bytes long.
 Data: <&#216;W&#200;&#166;&#246;           > D8 57 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E39C8B74B0, 16 bytes long.
 Data: <P &#200;&#166;&#246;           > 50 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E39C8B8130, 16 bytes long.
 Data: <0 &#200;&#166;&#246;           > 30 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E39C8B7690, 16 bytes long.
 Data: <&#224; &#200;&#166;&#246;           > E0 02 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E39C8B7500, 16 bytes long.
 Data: <  &#200;&#166;&#246;           > 10 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E39C8B7370, 16 bytes long.
 Data: <p &#200;&#166;&#246;           > 70 04 C8 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E39C8B7E10, 16 bytes long.
 Data: < &#192;&#198;&#166;&#246;           > 18 C0 C6 A6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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