Task 38628875

Name MCL1_RE_A24_A19_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND1693_0
Workunit 31578451
Created 24 Apr 2026, 22:42:35 UTC
Sent 24 Apr 2026, 22:42:41 UTC
Report deadline 29 Apr 2026, 22:42:41 UTC
Received 25 Apr 2026, 20:21:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 2 hours 20 min 20 sec
CPU time 2 hours 5 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.48 MB
Peak swap size 12.64 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:59:44 (42360): wrapper (7.9.26016): starting
19:59:44 (42360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A19_0.pdb
QB_A24_A19_0.xml
QB_A24_A19.inpcrd
QB_A24_A19_input.yaml
QB_A24_A19.pdb
QB_A24_A19.prmtop
QB_A24_A19_sys.xml
run.bat
run.sh
19:59:45 (42360): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:59:45 (42360): 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
22:21:00 (42360): C:/Windows/system32/cmd.exe exited; CPU time 7509.640625
22:21:00 (42360): 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: 115109039 bytes.
Dumping objects ->
{3835250} normal block at 0x00000207276E0CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x00000207276E1640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000207276E0F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x00000207276E14F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000207276E1250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002072778C170, 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) : {3835162} normal block at 0x0000020725A270B0, 8 bytes long.
 Data: <  &#159;%    > 00 00 9F 25 07 02 00 00 
{3833957} normal block at 0x0000020725A276A0, 8 bytes long.
 Data: <&#208; q'    > D0 10 71 27 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020725A315A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020725A324E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020725A32DB0, 16 bytes long.
 Data: <&#200;<&#163;%            > C8 3C A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020725A329A0, 16 bytes long.
 Data: <&#160;<&#163;%            > A0 3C A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020725A2C370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020725A32D60, 16 bytes long.
 Data: <x<&#163;%            > 78 3C A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020725A32950, 16 bytes long.
 Data: <P<&#163;%            > 50 3C A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020725A334E0, 16 bytes long.
 Data: <(<&#163;%            > 28 3C A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020725A32EF0, 16 bytes long.
 Data: < <&#163;%            > 00 3C A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020725A2D590, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020725A32EA0, 16 bytes long.
 Data: <x$&#163;%            > 78 24 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020725A2BE90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020725A328B0, 16 bytes long.
 Data: <P$&#163;%            > 50 24 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020725A333F0, 16 bytes long.
 Data: <($&#163;%            > 28 24 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020725A326D0, 16 bytes long.
 Data: < $&#163;%            > 00 24 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020725A333A0, 16 bytes long.
 Data: <&#216;#&#163;%            > D8 23 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020725A325E0, 16 bytes long.
 Data: <&#176;#&#163;%            > B0 23 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020725A32D10, 16 bytes long.
 Data: < #&#163;%            > 88 23 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020725A2C550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020725A32CC0, 16 bytes long.
 Data: <`#&#163;%            > 60 23 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020725A32360, 320 bytes long.
 Data: <&#192;,&#163;%    P&#197;&#162;%    > C0 2C A3 25 07 02 00 00 50 C5 A2 25 07 02 00 00 
{274} normal block at 0x0000020725A33350, 16 bytes long.
 Data: <&#224;;&#163;%            > E0 3B A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020725A33440, 16 bytes long.
 Data: <&#184;;&#163;%            > B8 3B A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020725A2BCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020725A32C20, 16 bytes long.
 Data: < ;&#163;%            > 90 3B A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020725A2BB30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020725A330D0, 16 bytes long.
 Data: <&#216;:&#163;%            > D8 3A A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020725A33300, 16 bytes long.
 Data: <&#176;:&#163;%            > B0 3A A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020725A32630, 16 bytes long.
 Data: < :&#163;%            > 88 3A A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020725A33260, 16 bytes long.
 Data: <`:&#163;%            > 60 3A A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020725A32680, 16 bytes long.
 Data: <8:&#163;%            > 38 3A A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020725A32900, 16 bytes long.
 Data: < :&#163;%            > 10 3A A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020725A32860, 16 bytes long.
 Data: <&#176;&#212;&#162;%            > B0 D4 A2 25 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020725A2D4B0, 40 bytes long.
 Data: <`(&#163;%    p&#193;x'    > 60 28 A3 25 07 02 00 00 70 C1 78 27 07 02 00 00 
{260} normal block at 0x0000020725A32A90, 16 bytes long.
 Data: <&#240;9&#163;%            > F0 39 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020725A32B80, 16 bytes long.
 Data: <&#200;9&#163;%            > C8 39 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020725A2B7D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020725A33210, 16 bytes long.
 Data: <&#160;9&#163;%            > A0 39 A3 25 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020725A339A0, 992 bytes long.
 Data: < 2&#163;%    &#208;&#183;&#162;%    > 10 32 A3 25 07 02 00 00 D0 B7 A2 25 07 02 00 00 
{92} normal block at 0x0000020725A2B770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020725A276F0, 16 bytes long.
 Data: < &#210;&#162;%            > 10 D2 A2 25 07 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020725A2D210, 40 bytes long.
 Data: <&#240;v&#162;%    p&#183;&#162;%    > F0 76 A2 25 07 02 00 00 70 B7 A2 25 07 02 00 00 
{69} normal block at 0x0000020725A26FC0, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020725A27240, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020725A27380, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020725A267F0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020725A27650, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020725A26AC0, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020725A269D0, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020725A271A0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020725A274C0, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020725A26F70, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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