Task 38613985

Name MCL1_A36_A33_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND5143_1
Workunit 31566306
Created 17 Apr 2026, 5:58:40 UTC
Sent 17 Apr 2026, 5:58:47 UTC
Report deadline 22 Apr 2026, 5:58:47 UTC
Received 17 Apr 2026, 18:37:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 3 hours 4 min 14 sec
CPU time 3 hours 4 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.12 MB
Peak swap size 12.54 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:33:11 (3392): wrapper (7.9.26016): starting
10:33:11 (3392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A33_0.pdb
QB_A36_A33_0.xml
QB_A36_A33.inpcrd
QB_A36_A33_input.yaml
QB_A36_A33.pdb
QB_A36_A33.prmtop
QB_A36_A33_sys.xml
run.bat
run.sh
10:33:12 (3392): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:33:12 (3392): 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
13:35:01 (3392): C:/Windows/system32/cmd.exe exited; CPU time 11054.671875
13:35:01 (3392): 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: 151426103 bytes.
Dumping objects ->
{3835231} normal block at 0x00000172A49ADF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000172A49AD260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000172A49AD490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000172A2D85B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000172A2D86130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000172A49F54A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x00000172A4A0F5D0, 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) : {3835142} normal block at 0x00000172A2D7E770, 8 bytes long.
 Data: <  &#210;&#162;r   > 00 00 D2 A2 72 01 00 00 
{3834540} normal block at 0x00000172A4A0F520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000172A2D7E9A0, 8 bytes long.
 Data: < &#231;&#229;&#162;r   > 80 E7 E5 A2 72 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000172A2D718D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000172A2D72780, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000172A2D86D20, 16 bytes long.
 Data: < v&#216;&#162;r           > 08 76 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000172A2D86EB0, 16 bytes long.
 Data: <&#224;u&#216;&#162;r           > E0 75 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000172A2D82370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000172A2D86BE0, 16 bytes long.
 Data: <&#184;u&#216;&#162;r           > B8 75 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000172A2D864B0, 16 bytes long.
 Data: < u&#216;&#162;r           > 90 75 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000172A2D86E60, 16 bytes long.
 Data: <hu&#216;&#162;r           > 68 75 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000172A2D86D70, 16 bytes long.
 Data: <@u&#216;&#162;r           > 40 75 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000172A2D85CD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000172A2D871D0, 16 bytes long.
 Data: <&#168; &#216;&#162;r           > A8 16 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000172A2D825B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000172A2D86640, 16 bytes long.
 Data: <  &#216;&#162;r           > 80 16 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000172A2D86820, 16 bytes long.
 Data: <X &#216;&#162;r           > 58 16 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000172A2D86DC0, 16 bytes long.
 Data: <0 &#216;&#162;r           > 30 16 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000172A2D86780, 16 bytes long.
 Data: <  &#216;&#162;r           > 08 16 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000172A2D86500, 16 bytes long.
 Data: <&#224; &#216;&#162;r           > E0 15 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000172A2D87180, 16 bytes long.
 Data: <&#184; &#216;&#162;r           > B8 15 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000172A2D82250, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000172A2D86C30, 16 bytes long.
 Data: <  &#216;&#162;r           > 90 15 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000172A2D81590, 320 bytes long.
 Data: <0l&#216;&#162;r   P"&#216;&#162;r   > 30 6C D8 A2 72 01 00 00 50 22 D8 A2 72 01 00 00 
{275} normal block at 0x00000172A2D86B40, 16 bytes long.
 Data: < u&#216;&#162;r           > 20 75 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000172A2D86910, 16 bytes long.
 Data: <&#248;t&#216;&#162;r           > F8 74 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000172A2D82190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000172A2D87130, 16 bytes long.
 Data: <&#208;t&#216;&#162;r           > D0 74 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000172A2D82130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000172A2D86AF0, 16 bytes long.
 Data: < t&#216;&#162;r           > 18 74 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000172A2D86E10, 16 bytes long.
 Data: <&#240;s&#216;&#162;r           > F0 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000172A2D86690, 16 bytes long.
 Data: <&#200;s&#216;&#162;r           > C8 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000172A2D87040, 16 bytes long.
 Data: <&#160;s&#216;&#162;r           > A0 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000172A2D867D0, 16 bytes long.
 Data: <xs&#216;&#162;r           > 78 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000172A2D86FA0, 16 bytes long.
 Data: <Ps&#216;&#162;r           > 50 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000172A2D870E0, 16 bytes long.
 Data: <@]&#216;&#162;r           > 40 5D D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000172A2D85D40, 40 bytes long.
 Data: <&#224;p&#216;&#162;r   &#160;T&#159;&#164;r   > E0 70 D8 A2 72 01 00 00 A0 54 9F A4 72 01 00 00 
{261} normal block at 0x00000172A2D87090, 16 bytes long.
 Data: <0s&#216;&#162;r           > 30 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000172A2D87270, 16 bytes long.
 Data: < s&#216;&#162;r           > 08 73 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000172A2D82010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000172A2D86A50, 16 bytes long.
 Data: <&#224;r&#216;&#162;r           > E0 72 D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000172A2D872E0, 992 bytes long.
 Data: <Pj&#216;&#162;r     &#216;&#162;r   > 50 6A D8 A2 72 01 00 00 10 20 D8 A2 72 01 00 00 
{93} normal block at 0x00000172A2D81E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000172A2D7E220, 16 bytes long.
 Data: <`\&#216;&#162;r           > 60 5C D8 A2 72 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000172A2D85C60, 40 bytes long.
 Data: < &#226;&#215;&#162;r     &#216;&#162;r   > 20 E2 D7 A2 72 01 00 00 90 1E D8 A2 72 01 00 00 
{70} normal block at 0x00000172A2D7E540, 16 bytes long.
 Data: < &#234;&#223;&#185;&#247;           > 80 EA DF B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000172A2D7E5E0, 16 bytes long.
 Data: <@&#233;&#223;&#185;&#247;           > 40 E9 DF B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000172A2D7E0E0, 16 bytes long.
 Data: <&#248;W&#220;&#185;&#247;           > F8 57 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000172A2D7DFA0, 16 bytes long.
 Data: <&#216;W&#220;&#185;&#247;           > D8 57 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000172A2D7E810, 16 bytes long.
 Data: <P &#220;&#185;&#247;           > 50 04 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000172A2D7E680, 16 bytes long.
 Data: <0 &#220;&#185;&#247;           > 30 04 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000172A2D7E8B0, 16 bytes long.
 Data: <&#224; &#220;&#185;&#247;           > E0 02 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000172A2D7E950, 16 bytes long.
 Data: <  &#220;&#185;&#247;           > 10 04 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000172A2D7ED10, 16 bytes long.
 Data: <p &#220;&#185;&#247;           > 70 04 DC B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000172A2D7E090, 16 bytes long.
 Data: < &#192;&#218;&#185;&#247;           > 18 C0 DA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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