Task 38622141

Name MCL1_A28_A25_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND6048_0
Workunit 31572945
Created 20 Apr 2026, 14:27:21 UTC
Sent 20 Apr 2026, 14:27:31 UTC
Report deadline 25 Apr 2026, 14:27:31 UTC
Received 21 Apr 2026, 20:26:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 635638
Run time 5 hours 28 min 11 sec
CPU time 4 hours 58 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,383.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.48 MB
Peak swap size 9.89 GB
Peak disk usage 4.32 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:48:34 (26372): wrapper (7.9.26016): starting
14:48:34 (26372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
14:48:35 (26372): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:48:35 (26372): 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\5\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\5\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835635} normal block at 0x000001ECB5B1D720, 8 bytes long.
 Data: <        > 00 00 11 B6 EC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x000001ECB7D54480, 1080 bytes long.
 Data: <L               > 4C 99 00 00 CD CD CD CD C8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001ECB5B10D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:50:49 (12764): wrapper (7.9.26016): starting
19:50:49 (12764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#215;&#211;&#196;&#191;&#194;&#188;&#187;&#242;&#206;&#196;&#188;&#254; C:\ProgramData\BOINC\slots\5\tmp &#210;&#209;&#190;&#173;&#180;&#230;&#212;&#218;&#161;&#163;
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:25:46 (12764): C:/Windows/system32/cmd.exe exited; CPU time 5224.515625
21:25:46 (12764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 99692204 bytes.
Dumping objects ->
{3850406} normal block at 0x000001E297761F50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850395} normal block at 0x000001E2977619A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850384} normal block at 0x000001E297761E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850373} normal block at 0x000001E297762110, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850362} normal block at 0x000001E297761620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850331} normal block at 0x000001E29778CF80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001E29565DCC0, 8 bytes long.
 Data: <        > 00 00 C6 95 E2 01 00 00 
{3848764} normal block at 0x000001E29565DC20, 8 bytes long.
 Data: <  6     > 80 E4 36 97 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001E295651090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001E295651F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001E2956662C0, 16 bytes long.
 Data: < hf             > D8 68 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E295666270, 16 bytes long.
 Data: < hf             > B0 68 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E295660200, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001E295666220, 16 bytes long.
 Data: < hf             > 88 68 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E2956661D0, 16 bytes long.
 Data: <`hf             > 60 68 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E295665FA0, 16 bytes long.
 Data: <8hf             > 38 68 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E295665B90, 16 bytes long.
 Data: < hf             > 10 68 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E295663BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001E295665F00, 16 bytes long.
 Data: < 	e             > 18 09 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E29565FC60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001E2956655F0, 16 bytes long.
 Data: <  e             > F0 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E295665B40, 16 bytes long.
 Data: <  e             > C8 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E295665EB0, 16 bytes long.
 Data: <  e             > A0 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E295666180, 16 bytes long.
 Data: <x e             > 78 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E295665E10, 16 bytes long.
 Data: <P e             > 50 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E295665DC0, 16 bytes long.
 Data: <( e             > 28 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E29565FCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001E295665AF0, 16 bytes long.
 Data: <  e             > 00 08 65 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E295650800, 320 bytes long.
 Data: < Zf       e     > F0 5A 66 95 E2 01 00 00 C0 FC 65 95 E2 01 00 00 
{282} normal block at 0x000001E295666040, 16 bytes long.
 Data: < gf             > F0 67 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E295665A00, 16 bytes long.
 Data: < gf             > C8 67 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E295660140, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001E295665FF0, 16 bytes long.
 Data: < gf             > A0 67 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E295660440, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001E295665C30, 16 bytes long.
 Data: < ff             > E8 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E295665E60, 16 bytes long.
 Data: < ff             > C0 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E295665D70, 16 bytes long.
 Data: < ff             > 98 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E2956660E0, 16 bytes long.
 Data: <pff             > 70 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E295666090, 16 bytes long.
 Data: <Hff             > 48 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E295665960, 16 bytes long.
 Data: < ff             > 20 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E295665910, 16 bytes long.
 Data: < 9f             > A0 39 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E2956639A0, 40 bytes long.
 Data: < Yf       x     > 10 59 66 95 E2 01 00 00 80 CF 78 97 E2 01 00 00 
{268} normal block at 0x000001E295665D20, 16 bytes long.
 Data: < ff             > 00 66 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E295666540, 16 bytes long.
 Data: < ef             > D8 65 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E29565F960, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001E295665690, 16 bytes long.
 Data: < ef             > B0 65 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2956665B0, 992 bytes long.
 Data: < Vf     ` e     > 90 56 66 95 E2 01 00 00 60 F9 65 95 E2 01 00 00 
{100} normal block at 0x000001E29565F840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001E29565D400, 16 bytes long.
 Data: < :f             > F0 3A 66 95 E2 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001E295663AF0, 40 bytes long.
 Data: <  e     @ e     > 00 D4 65 95 E2 01 00 00 40 F8 65 95 E2 01 00 00 
{75} normal block at 0x000001E29565D810, 16 bytes long.
 Data: <                > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E29565D7C0, 16 bytes long.
 Data: <@               > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E29565D4F0, 16 bytes long.
 Data: < W              > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E29565DA90, 16 bytes long.
 Data: < W              > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E29565D3B0, 16 bytes long.
 Data: <P               > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E29565E260, 16 bytes long.
 Data: <0               > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E29565D450, 16 bytes long.
 Data: <                > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E29565DDB0, 16 bytes long.
 Data: <                > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E29565DB30, 16 bytes long.
 Data: <p               > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E29565D360, 16 bytes long.
 Data: <                > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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