Task 38627693

Name MCL1_RE_A24_A31_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND4667_1
Workunit 31577546
Created 24 Apr 2026, 12:53:01 UTC
Sent 24 Apr 2026, 12:54:43 UTC
Report deadline 29 Apr 2026, 12:54:43 UTC
Received 25 Apr 2026, 3:31:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 525469
Run time 3 hours 38 min 58 sec
CPU time 3 hours 36 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,882.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.00 MB
Peak swap size 6.50 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:52:28 (41960): wrapper (7.9.26016): starting
16:52:28 (41960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
16:52:29 (41960): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:52:29 (41960): 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
20:30:19 (41960): C:/Windows/system32/cmd.exe exited; CPU time 13001.750000
20:30:19 (41960): 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: 251887719 bytes.
Dumping objects ->
{3835452} normal block at 0x000001F858B172A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001F858B17230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001F858B17070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001F858B16F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001F858B17000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001F85A808300, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001F85A820950, 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) : {3835363} normal block at 0x000001F858B0FC50, 8 bytes long.
 Data: <  &#250;X&#248;   > 00 00 FA 58 F8 01 00 00 
{3834643} normal block at 0x000001F85A8208A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001F858B0FB60, 8 bytes long.
 Data: <&#208;V&#134;Z&#248;   > D0 56 86 5A F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F858B03620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F858B00F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F858B181C0, 16 bytes long.
 Data: < &#134;&#177;X&#248;           > 98 86 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F858B179F0, 16 bytes long.
 Data: <p&#134;&#177;X&#248;           > 70 86 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F858B137C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F858B17D60, 16 bytes long.
 Data: <H&#134;&#177;X&#248;           > 48 86 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F858B17680, 16 bytes long.
 Data: < &#134;&#177;X&#248;           > 20 86 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F858B176D0, 16 bytes long.
 Data: <&#248;&#133;&#177;X&#248;           > F8 85 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F858B17A90, 16 bytes long.
 Data: <&#208;&#133;&#177;X&#248;           > D0 85 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F858B16D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F858B17E00, 16 bytes long.
 Data: <&#168;3&#176;X&#248;           > A8 33 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F858B13040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F858B17950, 16 bytes long.
 Data: < 3&#176;X&#248;           > 80 33 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F858B180D0, 16 bytes long.
 Data: <X3&#176;X&#248;           > 58 33 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F858B17BD0, 16 bytes long.
 Data: <03&#176;X&#248;           > 30 33 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F858B17630, 16 bytes long.
 Data: < 3&#176;X&#248;           > 08 33 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F858B17A40, 16 bytes long.
 Data: <&#224;2&#176;X&#248;           > E0 32 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F858B175E0, 16 bytes long.
 Data: <&#184;2&#176;X&#248;           > B8 32 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F858B13700, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F858B17AE0, 16 bytes long.
 Data: < 2&#176;X&#248;           > 90 32 B0 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F858B03290, 320 bytes long.
 Data: <&#224;z&#177;X&#248;    7&#177;X&#248;   > E0 7A B1 58 F8 01 00 00 00 37 B1 58 F8 01 00 00 
{271} normal block at 0x000001F858B17D10, 16 bytes long.
 Data: <&#176;&#133;&#177;X&#248;           > B0 85 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F858B173B0, 16 bytes long.
 Data: < &#133;&#177;X&#248;           > 88 85 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F858B12FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F858B17B80, 16 bytes long.
 Data: <`&#133;&#177;X&#248;           > 60 85 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F858B132E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F858B17B30, 16 bytes long.
 Data: <&#168;&#132;&#177;X&#248;           > A8 84 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F858B179A0, 16 bytes long.
 Data: < &#132;&#177;X&#248;           > 80 84 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F858B17720, 16 bytes long.
 Data: <X&#132;&#177;X&#248;           > 58 84 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F858B17860, 16 bytes long.
 Data: <0&#132;&#177;X&#248;           > 30 84 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F858B178B0, 16 bytes long.
 Data: < &#132;&#177;X&#248;           > 08 84 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F858B18260, 16 bytes long.
 Data: <&#224;&#131;&#177;X&#248;           > E0 83 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F858B18210, 16 bytes long.
 Data: <&#240;l&#177;X&#248;           > F0 6C B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F858B16CF0, 40 bytes long.
 Data: < &#130;&#177;X&#248;    &#131; Z&#248;   > 10 82 B1 58 F8 01 00 00 00 83 80 5A F8 01 00 00 
{257} normal block at 0x000001F858B17590, 16 bytes long.
 Data: <&#192;&#131;&#177;X&#248;           > C0 83 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F858B177C0, 16 bytes long.
 Data: < &#131;&#177;X&#248;           > 98 83 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F858B13400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F858B174A0, 16 bytes long.
 Data: <p&#131;&#177;X&#248;           > 70 83 B1 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F858B18370, 992 bytes long.
 Data: <&#160;t&#177;X&#248;    4&#177;X&#248;   > A0 74 B1 58 F8 01 00 00 00 34 B1 58 F8 01 00 00 
{89} normal block at 0x000001F858B13160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F858B0EFD0, 16 bytes long.
 Data: < &#225;&#175;X&#248;           > 20 E1 AF 58 F8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F858AFE120, 40 bytes long.
 Data: <&#208;&#239;&#176;X&#248;   `1&#177;X&#248;   > D0 EF B0 58 F8 01 00 00 60 31 B1 58 F8 01 00 00 
{66} normal block at 0x000001F858B0FCF0, 16 bytes long.
 Data: < &#234;&#166;&#182;&#246;           > 80 EA A6 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F858B0F890, 16 bytes long.
 Data: <@&#233;&#166;&#182;&#246;           > 40 E9 A6 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F858B0FBB0, 16 bytes long.
 Data: <&#248;W&#163;&#182;&#246;           > F8 57 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F858B0EF30, 16 bytes long.
 Data: <&#216;W&#163;&#182;&#246;           > D8 57 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F858B0F480, 16 bytes long.
 Data: <P &#163;&#182;&#246;           > 50 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F858B0F930, 16 bytes long.
 Data: <0 &#163;&#182;&#246;           > 30 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F858B0EEE0, 16 bytes long.
 Data: <&#224; &#163;&#182;&#246;           > E0 02 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F858B0FAC0, 16 bytes long.
 Data: <  &#163;&#182;&#246;           > 10 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F858B0F0C0, 16 bytes long.
 Data: <p &#163;&#182;&#246;           > 70 04 A3 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F858B0F980, 16 bytes long.
 Data: < &#192;&#161;&#182;&#246;           > 18 C0 A1 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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