Task 38627727

Name MCL1_RE_A24_A25_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND4482_3
Workunit 31577498
Created 24 Apr 2026, 13:03:02 UTC
Sent 24 Apr 2026, 13:03:20 UTC
Report deadline 29 Apr 2026, 13:03:20 UTC
Received 24 Apr 2026, 18:52:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541192
Run time 2 hours 13 min 53 sec
CPU time 2 hours 2 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,233.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.31 MB
Peak swap size 12.69 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:39:55 (45264): wrapper (7.9.26016): starting
18:39:55 (45264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
18:39:56 (45264): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:39:56 (45264): 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 'J:\BOINC\data\slots\29\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 'J:\BOINC\data\slots\29\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
20:52:06 (45264): C:/Windows/system32/cmd.exe exited; CPU time 7361.734375
20:52:06 (45264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 193195622 bytes.
Dumping objects ->
{3835584} normal block at 0x00000219344C5F90, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835573} normal block at 0x0000021936327E80, 32 bytes long.
 Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835562} normal block at 0x0000021936327460, 32 bytes long.
 Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835551} normal block at 0x0000021936326E00, 32 bytes long.
 Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835540} normal block at 0x00000219363272E0, 32 bytes long.
 Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C 
{3835509} normal block at 0x00000219344C5DD0, 48 bytes long.
 Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835498} normal block at 0x00000219362EDA30, 85 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) : {3835495} normal block at 0x00000219344BA480, 8 bytes long.
 Data: <  &#173;4    > 00 00 AD 34 19 02 00 00 
{3834715} normal block at 0x00000219362EDC10, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x00000219344BA3E0, 8 bytes long.
 Data: <p&#225;J4    > 70 E1 4A 34 19 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000219344B1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000219344B2A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x00000219344C7490, 16 bytes long.
 Data: <&#232;{L4            > E8 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000219344C70D0, 16 bytes long.
 Data: <&#192;{L4            > C0 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000219344C0C00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x00000219344C7440, 16 bytes long.
 Data: < {L4            > 98 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000219344C7580, 16 bytes long.
 Data: <p{L4            > 70 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000219344C73F0, 16 bytes long.
 Data: <H{L4            > 48 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000219344C6F40, 16 bytes long.
 Data: < {L4            > 20 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000219344C60E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x00000219344C6B30, 16 bytes long.
 Data: < &#252;J4            > 98 FC 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000219344C0A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x00000219344C6E00, 16 bytes long.
 Data: <p&#252;J4            > 70 FC 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000219344C72B0, 16 bytes long.
 Data: <H&#252;J4            > 48 FC 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000219344C6DB0, 16 bytes long.
 Data: < &#252;J4            > 20 FC 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000219344C6CC0, 16 bytes long.
 Data: <&#248;&#251;J4            > F8 FB 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000219344C73A0, 16 bytes long.
 Data: <&#208;&#251;J4            > D0 FB 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000219344C7300, 16 bytes long.
 Data: <&#168;&#251;J4            > A8 FB 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000219344C08A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x00000219344C6D60, 16 bytes long.
 Data: < &#251;J4            > 80 FB 4A 34 19 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000219344AFB80, 320 bytes long.
 Data: <`mL4    &#160; L4    > 60 6D 4C 34 19 02 00 00 A0 08 4C 34 19 02 00 00 
{290} normal block at 0x00000219344C6AE0, 16 bytes long.
 Data: < {L4            > 00 7B 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000219344C7030, 16 bytes long.
 Data: <&#216;zL4            > D8 7A 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000219344C0AE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x00000219344C77B0, 16 bytes long.
 Data: <&#176;zL4            > B0 7A 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219344C0660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x00000219344C6A90, 16 bytes long.
 Data: <&#248;yL4            > F8 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000219344C6F90, 16 bytes long.
 Data: <&#208;yL4            > D0 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219344C7120, 16 bytes long.
 Data: <&#168;yL4            > A8 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000219344C6EA0, 16 bytes long.
 Data: < yL4            > 80 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000219344C7850, 16 bytes long.
 Data: <XyL4            > 58 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219344C7530, 16 bytes long.
 Data: <0yL4            > 30 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219344C7260, 16 bytes long.
 Data: <&#240;cL4            > F0 63 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219344C63F0, 40 bytes long.
 Data: <`rL4    &#208;]L4    > 60 72 4C 34 19 02 00 00 D0 5D 4C 34 19 02 00 00 
{276} normal block at 0x00000219344C6BD0, 16 bytes long.
 Data: < yL4            > 10 79 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219344C6E50, 16 bytes long.
 Data: <&#232;xL4            > E8 78 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000219344C05A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x00000219344C6A40, 16 bytes long.
 Data: <&#192;xL4            > C0 78 4C 34 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000219344C78C0, 992 bytes long.
 Data: <@jL4    &#160; L4    > 40 6A 4C 34 19 02 00 00 A0 05 4C 34 19 02 00 00 
{108} normal block at 0x00000219344C0480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x00000219344BA930, 16 bytes long.
 Data: <` K4            > 60 0D 4B 34 19 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000219344B0D60, 40 bytes long.
 Data: <0&#169;K4      L4    > 30 A9 4B 34 19 02 00 00 80 04 4C 34 19 02 00 00 
{85} normal block at 0x00000219344BA6B0, 16 bytes long.
 Data: < &#234;&#161; &#246;           > 80 EA A1 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000219344BA390, 16 bytes long.
 Data: <@&#233;&#161; &#246;           > 40 E9 A1 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000219344B9CB0, 16 bytes long.
 Data: <&#248;W&#158; &#246;           > F8 57 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000219344BA340, 16 bytes long.
 Data: <&#216;W&#158; &#246;           > D8 57 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000219344BAAC0, 16 bytes long.
 Data: <P &#158; &#246;           > 50 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000219344BA1B0, 16 bytes long.
 Data: <0 &#158; &#246;           > 30 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000219344B9C60, 16 bytes long.
 Data: <&#224; &#158; &#246;           > E0 02 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000219344BA660, 16 bytes long.
 Data: <  &#158; &#246;           > 10 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000219344BA4D0, 16 bytes long.
 Data: <p &#158; &#246;           > 70 04 9E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000219344BA570, 16 bytes long.
 Data: < &#192;&#156; &#246;           > 18 C0 9C 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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