Task 38626351

Name MCL1_RE_A29_A26_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND9089_0
Workunit 31576455
Created 24 Apr 2026, 9:10:15 UTC
Sent 24 Apr 2026, 9:10:45 UTC
Report deadline 29 Apr 2026, 9:10:45 UTC
Received 24 Apr 2026, 19:56:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 9 hours 10 min 50 sec
CPU time 9 hours 10 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.66 MB
Peak swap size 5.01 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:26:55 (22676): wrapper (7.9.26016): starting
12:26:55 (22676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
12:26:56 (22676): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:56 (22676): 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\9\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\9\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
21:55:30 (22676): C:/Windows/system32/cmd.exe exited; CPU time 33050.343750
21:55:30 (22676): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 574155984 bytes.
Dumping objects ->
{3835279} normal block at 0x0000021A7D870F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000021A7D8715D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000021A7D8711E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000021A7D8712C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000021A7D870990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000021A7D91D930, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000021A7BE0DC40, 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) : {3835190} normal block at 0x0000021A7BD28240, 8 bytes long.
 Data: <  o}    > 00 00 6F 7D 1A 02 00 00 
{3834561} normal block at 0x0000021A7BE0E960, 85 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 0x0000021A7BD28650, 8 bytes long.
 Data: <&#160;&#242;&#215;{    > A0 F2 D7 7B 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000021A7BD33010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A7BD1CD30, 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 0x0000021A7BD341E0, 16 bytes long.
 Data: < S&#211;{            > 88 53 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021A7BD34B90, 16 bytes long.
 Data: <`S&#211;{            > 60 53 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021A7BD2F4E0, 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 0x0000021A7BD340A0, 16 bytes long.
 Data: <8S&#211;{            > 38 53 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A7BD34FF0, 16 bytes long.
 Data: < S&#211;{            > 10 53 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021A7BD34FA0, 16 bytes long.
 Data: <&#232;R&#211;{            > E8 52 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A7BD34E60, 16 bytes long.
 Data: <&#192;R&#211;{            > C0 52 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A7BD2D290, 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 0x0000021A7BD34960, 16 bytes long.
 Data: < ]&#209;{            > 98 5D D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A7BD2F000, 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 0x0000021A7BD34E10, 16 bytes long.
 Data: <p]&#209;{            > 70 5D D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021A7BD34460, 16 bytes long.
 Data: <H]&#209;{            > 48 5D D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021A7BD34910, 16 bytes long.
 Data: < ]&#209;{            > 20 5D D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A7BD34870, 16 bytes long.
 Data: <&#248;\&#209;{            > F8 5C D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021A7BD348C0, 16 bytes long.
 Data: <&#208;\&#209;{            > D0 5C D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A7BD34EB0, 16 bytes long.
 Data: <&#168;\&#209;{            > A8 5C D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021A7BD2EAC0, 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 0x0000021A7BD34820, 16 bytes long.
 Data: < \&#209;{            > 80 5C D1 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A7BD15C80, 320 bytes long.
 Data: < H&#211;{    &#192;&#234;&#210;{    > 20 48 D3 7B 1A 02 00 00 C0 EA D2 7B 1A 02 00 00 
{271} normal block at 0x0000021A7BD34B40, 16 bytes long.
 Data: <&#160;R&#211;{            > A0 52 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021A7BD34780, 16 bytes long.
 Data: <xR&#211;{            > 78 52 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A7BD2ED00, 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 0x0000021A7BD34730, 16 bytes long.
 Data: <PR&#211;{            > 50 52 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A7BD2EE20, 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 0x0000021A7BD34DC0, 16 bytes long.
 Data: < Q&#211;{            > 98 51 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021A7BD34F00, 16 bytes long.
 Data: <pQ&#211;{            > 70 51 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A7BD34190, 16 bytes long.
 Data: <HQ&#211;{            > 48 51 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021A7BD34230, 16 bytes long.
 Data: < Q&#211;{            > 20 51 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021A7BD346E0, 16 bytes long.
 Data: <&#248;P&#211;{            > F8 50 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021A7BD34640, 16 bytes long.
 Data: <&#208;P&#211;{            > D0 50 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021A7BD34690, 16 bytes long.
 Data: <@&#209;&#210;{            > 40 D1 D2 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021A7BD2D140, 40 bytes long.
 Data: < F&#211;{    0&#217;&#145;}    > 90 46 D3 7B 1A 02 00 00 30 D9 91 7D 1A 02 00 00 
{257} normal block at 0x0000021A7BD34140, 16 bytes long.
 Data: <&#176;P&#211;{            > B0 50 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021A7BD34A00, 16 bytes long.
 Data: < P&#211;{            > 88 50 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021A7BD2EB80, 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 0x0000021A7BD34D20, 16 bytes long.
 Data: <`P&#211;{            > 60 50 D3 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000021A7BD35060, 992 bytes long.
 Data: < M&#211;{     &#235;&#210;{    > 20 4D D3 7B 1A 02 00 00 80 EB D2 7B 1A 02 00 00 
{89} normal block at 0x0000021A7BD2F480, 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 0x0000021A7BD28F60, 16 bytes long.
 Data: < &#214;&#210;{            > 80 D6 D2 7B 1A 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000021A7BD2D680, 40 bytes long.
 Data: <` &#210;{     &#244;&#210;{    > 60 8F D2 7B 1A 02 00 00 80 F4 D2 7B 1A 02 00 00 
{66} normal block at 0x0000021A7BD28B50, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021A7BD285B0, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021A7BD28470, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021A7BD28D80, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021A7BD28EC0, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021A7BD28F10, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021A7BD28510, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021A7BD28CE0, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021A7BD29050, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021A7BD28880, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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