Task 38612381

Name MCL1_A01_A27_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND0168_0
Workunit 31564997
Created 16 Apr 2026, 6:35:05 UTC
Sent 16 Apr 2026, 6:35:14 UTC
Report deadline 21 Apr 2026, 6:35:14 UTC
Received 16 Apr 2026, 17:37:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 32 min 27 sec
CPU time 3 hours 59 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.92 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:54:32 (13728): wrapper (7.9.26016): starting
07:54:32 (13728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
07:54:33 (13728): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:54:33 (13728): 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
12:26:21 (13728): C:/Windows/system32/cmd.exe exited; CPU time 14359.578125
12:26:21 (13728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 201387611 bytes.
Dumping objects ->
{3835566} normal block at 0x0000025237DD3B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000025237DD3B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000025237DD3A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000025237DD3A90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000025237DD39B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000025239B5AC40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000025237DBDD40, 235 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) : {3835477} normal block at 0x0000025237DCD280, 8 bytes long.
 Data: <  (8R   > 00 00 28 38 52 02 00 00 
{3834701} normal block at 0x0000025237DBDC10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025237DCD0A0, 8 bytes long.
 Data: <&#176;&#212;&#219;7R   > B0 D4 DB 37 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025237DC0DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025237DC1990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025237DD4980, 16 bytes long.
 Data: < ]&#221;7R           > 98 5D DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025237DD5240, 16 bytes long.
 Data: <p]&#221;7R           > 70 5D DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025237DD04F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025237DD4D90, 16 bytes long.
 Data: <H]&#221;7R           > 48 5D DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025237DD4E30, 16 bytes long.
 Data: < ]&#221;7R           > 20 5D DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025237DD4930, 16 bytes long.
 Data: <&#248;\&#221;7R           > F8 5C DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025237DD5010, 16 bytes long.
 Data: <&#208;\&#221;7R           > D0 5C DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025237DBEB80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025237DD4840, 16 bytes long.
 Data: < &#240;&#219;7R           > 08 F0 DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025237DD0D30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025237DD5470, 16 bytes long.
 Data: <&#224;&#239;&#219;7R           > E0 EF DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025237DD4750, 16 bytes long.
 Data: <&#184;&#239;&#219;7R           > B8 EF DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025237DD4FC0, 16 bytes long.
 Data: < &#239;&#219;7R           > 90 EF DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025237DD4C00, 16 bytes long.
 Data: <h&#239;&#219;7R           > 68 EF DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025237DD51A0, 16 bytes long.
 Data: <@&#239;&#219;7R           > 40 EF DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025237DD4700, 16 bytes long.
 Data: < &#239;&#219;7R           > 18 EF DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025237DD11B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025237DD5100, 16 bytes long.
 Data: <&#240;&#238;&#219;7R           > F0 EE DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025237DBEEF0, 320 bytes long.
 Data: < Q&#221;7R   &#176; &#221;7R   > 00 51 DD 37 52 02 00 00 B0 11 DD 37 52 02 00 00 
{272} normal block at 0x0000025237DD4C50, 16 bytes long.
 Data: <&#176;\&#221;7R           > B0 5C DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025237DD50B0, 16 bytes long.
 Data: < \&#221;7R           > 88 5C DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025237DD0F70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025237DD46B0, 16 bytes long.
 Data: <`\&#221;7R           > 60 5C DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025237DD0CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025237DD47F0, 16 bytes long.
 Data: <&#168;[&#221;7R           > A8 5B DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025237DD5420, 16 bytes long.
 Data: < [&#221;7R           > 80 5B DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025237DD47A0, 16 bytes long.
 Data: <X[&#221;7R           > 58 5B DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025237DD4F20, 16 bytes long.
 Data: <0[&#221;7R           > 30 5B DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025237DD4DE0, 16 bytes long.
 Data: < [&#221;7R           > 08 5B DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025237DD5150, 16 bytes long.
 Data: <&#224;Z&#221;7R           > E0 5A DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025237DD52E0, 16 bytes long.
 Data: <&#240;&#235;&#219;7R           > F0 EB DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025237DBEBF0, 40 bytes long.
 Data: <&#224;R&#221;7R   @&#172;&#181;9R   > E0 52 DD 37 52 02 00 00 40 AC B5 39 52 02 00 00 
{258} normal block at 0x0000025237DD4ED0, 16 bytes long.
 Data: <&#192;Z&#221;7R           > C0 5A DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025237DD53D0, 16 bytes long.
 Data: < Z&#221;7R           > 98 5A DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025237DD0AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025237DD5560, 16 bytes long.
 Data: <pZ&#221;7R           > 70 5A DD 37 52 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025237DD5A70, 992 bytes long.
 Data: <`U&#221;7R   &#240; &#221;7R   > 60 55 DD 37 52 02 00 00 F0 0A DD 37 52 02 00 00 
{90} normal block at 0x0000025237DD0A90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025237DCD7D0, 16 bytes long.
 Data: <&#176;&#195;&#219;7R           > B0 C3 DB 37 52 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025237DBC3B0, 40 bytes long.
 Data: <&#208;&#215;&#220;7R     &#221;7R   > D0 D7 DC 37 52 02 00 00 90 0A DD 37 52 02 00 00 
{67} normal block at 0x0000025237DCDA00, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025237DCCEC0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025237DCD410, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025237DCD3C0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025237DCDD20, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025237DCDB40, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025237DCD5F0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025237DCCF10, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025237DCD9B0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025237DCCE70, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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