Task 38620736

Name MCL1_A27_A24_r0_1-QUICO_ATM_OpenFF_MCL1-1-6-RND6503_0
Workunit 31571855
Created 19 Apr 2026, 11:46:03 UTC
Sent 19 Apr 2026, 11:46:08 UTC
Report deadline 24 Apr 2026, 11:46:08 UTC
Received 20 Apr 2026, 12:03:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 36 min 33 sec
CPU time 1 hours 35 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.36 MB
Peak swap size 9.65 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:26:02 (53100): wrapper (7.9.26016): starting
12:26:02 (53100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A24_0.pdb
QB_A27_A24_0.xml
QB_A27_A24.inpcrd
QB_A27_A24_input.yaml
QB_A27_A24.pdb
QB_A27_A24.prmtop
QB_A27_A24_sys.xml
run.bat
run.sh
12:26:03 (53100): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:26:03 (53100): 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\15\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\15\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
14:01:31 (53100): C:/Windows/system32/cmd.exe exited; CPU time 5744.921875
14:01:31 (53100): 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: 126292211 bytes.
Dumping objects ->
{3835547} normal block at 0x00000168FBA4D570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000168F9D75A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000168F9D75990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000168F9D75920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000168F9D75450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000168FBA96FC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000168FBAAF5B0, 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) : {3835458} normal block at 0x00000168F9D6E4C0, 8 bytes long.
 Data: <  &#211;&#249;h   > 00 00 D3 F9 68 01 00 00 
{3834685} normal block at 0x00000168FBAAF920, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000168F9D6DD90, 8 bytes long.
 Data: < &#176;&#170;&#251;h   > 80 B0 AA FB 68 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000168F9D61570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000168F9D622B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000168F9D76330, 16 bytes long.
 Data: <Hs&#215;&#249;h           > 48 73 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000168F9D76E20, 16 bytes long.
 Data: < s&#215;&#249;h           > 20 73 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000168F9D6FDD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000168F9D76DD0, 16 bytes long.
 Data: <&#248;r&#215;&#249;h           > F8 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000168F9D762E0, 16 bytes long.
 Data: <&#208;r&#215;&#249;h           > D0 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000168F9D76BF0, 16 bytes long.
 Data: <&#168;r&#215;&#249;h           > A8 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000168F9D76A60, 16 bytes long.
 Data: < r&#215;&#249;h           > 80 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000168F9D75B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000168F9D76B50, 16 bytes long.
 Data: <x &#214;&#249;h           > 78 02 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000168F9D6FF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000168F9D76290, 16 bytes long.
 Data: <P &#214;&#249;h           > 50 02 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000168F9D76970, 16 bytes long.
 Data: <( &#214;&#249;h           > 28 02 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000168F9D76D30, 16 bytes long.
 Data: <  &#214;&#249;h           > 00 02 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000168F9D76BA0, 16 bytes long.
 Data: <&#216; &#214;&#249;h           > D8 01 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000168F9D76060, 16 bytes long.
 Data: <&#176; &#214;&#249;h           > B0 01 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000168F9D76380, 16 bytes long.
 Data: <  &#214;&#249;h           > 88 01 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000168F9D6FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000168F9D76240, 16 bytes long.
 Data: <` &#214;&#249;h           > 60 01 D6 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000168F9D60160, 320 bytes long.
 Data: <@b&#215;&#249;h    &#253;&#214;&#249;h   > 40 62 D7 F9 68 01 00 00 10 FD D6 F9 68 01 00 00 
{277} normal block at 0x00000168F9D763D0, 16 bytes long.
 Data: <`r&#215;&#249;h           > 60 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000168F9D76AB0, 16 bytes long.
 Data: <8r&#215;&#249;h           > 38 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000168F9D70790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000168F9D768D0, 16 bytes long.
 Data: < r&#215;&#249;h           > 10 72 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000168F9D6FBF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000168F9D76B00, 16 bytes long.
 Data: <Xq&#215;&#249;h           > 58 71 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000168F9D76CE0, 16 bytes long.
 Data: <0q&#215;&#249;h           > 30 71 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000168F9D767E0, 16 bytes long.
 Data: < q&#215;&#249;h           > 08 71 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000168F9D76740, 16 bytes long.
 Data: <&#224;p&#215;&#249;h           > E0 70 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000168F9D76150, 16 bytes long.
 Data: <&#184;p&#215;&#249;h           > B8 70 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000168F9D76A10, 16 bytes long.
 Data: < p&#215;&#249;h           > 90 70 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000168F9D766A0, 16 bytes long.
 Data: <pZ&#215;&#249;h           > 70 5A D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000168F9D75A70, 40 bytes long.
 Data: <&#160;f&#215;&#249;h   &#192;o&#169;&#251;h   > A0 66 D7 F9 68 01 00 00 C0 6F A9 FB 68 01 00 00 
{263} normal block at 0x00000168F9D76880, 16 bytes long.
 Data: <pp&#215;&#249;h           > 70 70 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000168F9D76420, 16 bytes long.
 Data: <Hp&#215;&#249;h           > 48 70 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000168F9D706D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000168F9D76510, 16 bytes long.
 Data: < p&#215;&#249;h           > 20 70 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000168F9D77020, 992 bytes long.
 Data: < e&#215;&#249;h   &#208; &#215;&#249;h   > 10 65 D7 F9 68 01 00 00 D0 06 D7 F9 68 01 00 00 
{95} normal block at 0x00000168F9D6FB90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000168F9D6DC00, 16 bytes long.
 Data: <@X&#215;&#249;h           > 40 58 D7 F9 68 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000168F9D75840, 40 bytes long.
 Data: < &#220;&#214;&#249;h    &#251;&#214;&#249;h   > 00 DC D6 F9 68 01 00 00 90 FB D6 F9 68 01 00 00 
{72} normal block at 0x00000168F9D6E470, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000168F9D6DCA0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000168F9D6DE30, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000168F9D6D890, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000168F9D6DC50, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000168F9D6DB10, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000168F9D6E060, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000168F9D6DD40, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000168F9D6E740, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000168F9D6D8E0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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