Task 38610014

Name MCL1_A06_A04_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND7975_0
Workunit 31562989
Created 15 Apr 2026, 5:29:02 UTC
Sent 15 Apr 2026, 5:29:20 UTC
Report deadline 20 Apr 2026, 5:29:20 UTC
Received 15 Apr 2026, 8:34:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651099
Run time 3 hours 4 min 35 sec
CPU time 2 hours 58 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.89 MB
Peak swap size 3.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:30:33 (3064): wrapper (7.9.26016): starting
07:30:33 (3064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A04_0.pdb
QB_A06_A04_0.xml
QB_A06_A04.inpcrd
QB_A06_A04_input.yaml
QB_A06_A04.pdb
QB_A06_A04.prmtop
QB_A06_A04_sys.xml
run.bat
run.sh
07:30:34 (3064): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:30:34 (3064): 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
10:34:03 (3064): C:/Windows/system32/cmd.exe exited; CPU time 10689.562500
10:34:03 (3064): 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: 172685329 bytes.
Dumping objects ->
{3835470} normal block at 0x000001FD029F8E40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001FD029F8AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x000001FD029F98C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835437} normal block at 0x000001FD029F8B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x000001FD00D25240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835395} normal block at 0x000001FD02A09AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001FD02A1FBE0, 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) : {3835381} normal block at 0x000001FD00D1E6A0, 8 bytes long.
 Data: <  &#207; &#253;   > 00 00 CF 00 FD 01 00 00 
{3834660} normal block at 0x000001FD02A1F190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001FD00D1E6F0, 8 bytes long.
 Data: <&#160;T&#166; &#253;   > A0 54 A6 02 FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FD00D10DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FD00D12930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001FD00D26390, 16 bytes long.
 Data: <&#232;o&#210; &#253;           > E8 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FD00D26660, 16 bytes long.
 Data: <&#192;o&#210; &#253;           > C0 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FD00D20620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001FD00D26610, 16 bytes long.
 Data: < o&#210; &#253;           > 98 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FD00D265C0, 16 bytes long.
 Data: <po&#210; &#253;           > 70 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD00D269D0, 16 bytes long.
 Data: <Ho&#210; &#253;           > 48 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD00D262F0, 16 bytes long.
 Data: < o&#210; &#253;           > 20 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FD00D25400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001FD00D25D00, 16 bytes long.
 Data: < [&#210; &#253;           > 98 5B D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD00D20320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001FD00D26C00, 16 bytes long.
 Data: <p[&#210; &#253;           > 70 5B D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FD00D26110, 16 bytes long.
 Data: <H[&#210; &#253;           > 48 5B D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD00D26340, 16 bytes long.
 Data: < [&#210; &#253;           > 20 5B D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FD00D26070, 16 bytes long.
 Data: <&#248;Z&#210; &#253;           > F8 5A D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FD00D25FD0, 16 bytes long.
 Data: <&#208;Z&#210; &#253;           > D0 5A D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD00D262A0, 16 bytes long.
 Data: <&#168;Z&#210; &#253;           > A8 5A D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD00D202C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001FD00D25DF0, 16 bytes long.
 Data: < Z&#210; &#253;           > 80 5A D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD00D25A80, 320 bytes long.
 Data: <&#240;]&#210; &#253;   &#192; &#210; &#253;   > F0 5D D2 00 FD 01 00 00 C0 02 D2 00 FD 01 00 00 
{278} normal block at 0x000001FD00D261B0, 16 bytes long.
 Data: < o&#210; &#253;           > 00 6F D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD00D26980, 16 bytes long.
 Data: <&#216;n&#210; &#253;           > D8 6E D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FD00D20500, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001FD00D267A0, 16 bytes long.
 Data: <&#176;n&#210; &#253;           > B0 6E D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FD00D207A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001FD00D26250, 16 bytes long.
 Data: <&#248;m&#210; &#253;           > F8 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD00D26520, 16 bytes long.
 Data: <&#208;m&#210; &#253;           > D0 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FD00D26750, 16 bytes long.
 Data: <&#168;m&#210; &#253;           > A8 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD00D268E0, 16 bytes long.
 Data: < m&#210; &#253;           > 80 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FD00D25E90, 16 bytes long.
 Data: <Xm&#210; &#253;           > 58 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD00D264D0, 16 bytes long.
 Data: <0m&#210; &#253;           > 30 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD00D26200, 16 bytes long.
 Data: <&#176;R&#210; &#253;           > B0 52 D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD00D252B0, 40 bytes long.
 Data: < b&#210; &#253;   &#192;&#154;&#160; &#253;   > 00 62 D2 00 FD 01 00 00 C0 9A A0 02 FD 01 00 00 
{264} normal block at 0x000001FD00D26700, 16 bytes long.
 Data: < m&#210; &#253;           > 10 6D D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FD00D26890, 16 bytes long.
 Data: <&#232;l&#210; &#253;           > E8 6C D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD00D201A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001FD00D26A70, 16 bytes long.
 Data: <&#192;l&#210; &#253;           > C0 6C D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FD00D26CC0, 992 bytes long.
 Data: <pj&#210; &#253;   &#160; &#210; &#253;   > 70 6A D2 00 FD 01 00 00 A0 01 D2 00 FD 01 00 00 
{96} normal block at 0x000001FD00D1FD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001FD00D1E1F0, 16 bytes long.
 Data: <pT&#210; &#253;           > 70 54 D2 00 FD 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001FD00D25470, 40 bytes long.
 Data: <&#240;&#225;&#209; &#253;    &#253;&#209; &#253;   > F0 E1 D1 00 FD 01 00 00 80 FD D1 00 FD 01 00 00 
{73} normal block at 0x000001FD00D1E330, 16 bytes long.
 Data: < &#234;&#254;X&#246;           > 80 EA FE 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FD00D1D7F0, 16 bytes long.
 Data: <@&#233;&#254;X&#246;           > 40 E9 FE 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FD00D1D980, 16 bytes long.
 Data: <&#248;W&#251;X&#246;           > F8 57 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FD00D1DBB0, 16 bytes long.
 Data: <&#216;W&#251;X&#246;           > D8 57 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FD00D1E290, 16 bytes long.
 Data: <P &#251;X&#246;           > 50 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD00D1D930, 16 bytes long.
 Data: <0 &#251;X&#246;           > 30 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD00D1DCF0, 16 bytes long.
 Data: <&#224; &#251;X&#246;           > E0 02 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD00D1E060, 16 bytes long.
 Data: <  &#251;X&#246;           > 10 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD00D1E2E0, 16 bytes long.
 Data: <p &#251;X&#246;           > 70 04 FB 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD00D1DE30, 16 bytes long.
 Data: < &#192;&#249;X&#246;           > 18 C0 F9 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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