Task 38626225

Name MCL1_RE_A06_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND4194_0
Workunit 31576332
Created 24 Apr 2026, 9:04:54 UTC
Sent 24 Apr 2026, 9:05:42 UTC
Report deadline 29 Apr 2026, 9:05:42 UTC
Received 24 Apr 2026, 20:24:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609517
Run time 3 hours 18 min 56 sec
CPU time 3 hours 18 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 494.34 MB
Peak swap size 12.62 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:13:34 (2136): wrapper (7.9.26016): starting
19:13:34 (2136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
19:13:35 (2136): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:13:35 (2136): 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
22:24:16 (2136): C:/Windows/system32/cmd.exe exited; CPU time 11935.984375
22:24:16 (2136): 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: 153348747 bytes.
Dumping objects ->
{3835259} normal block at 0x0000023974B2DF30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000023974B2DAD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000023974B2E4E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x0000023974B2E400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000023972D36890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x0000023974B7A870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x0000023974B8FDD0, 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) : {3835170} normal block at 0x0000023972D2F1B0, 8 bytes long.
 Data: <  &s9   > 00 00 26 73 39 02 00 00 
{3834556} normal block at 0x0000023974B8FA60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023972D2F110, 8 bytes long.
 Data: <&#176;&#209;&#213;r9   > B0 D1 D5 72 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023972D22700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023972D23EB0, 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 0x0000023972D37200, 16 bytes long.
 Data: <  &#211;r9           > 98 7F D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023972D36CB0, 16 bytes long.
 Data: <p &#211;r9           > 70 7F D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023972D32740, 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 0x0000023972D37110, 16 bytes long.
 Data: <H &#211;r9           > 48 7F D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023972D37250, 16 bytes long.
 Data: <  &#211;r9           > 20 7F D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023972D37C00, 16 bytes long.
 Data: <&#248;~&#211;r9           > F8 7E D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023972D37020, 16 bytes long.
 Data: <&#208;~&#211;r9           > D0 7E D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023972D36970, 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 0x0000023972D372F0, 16 bytes long.
 Data: <( &#210;r9           > 28 0A D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023972D32CE0, 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 0x0000023972D378E0, 16 bytes long.
 Data: <  &#210;r9           > 00 0A D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023972D377F0, 16 bytes long.
 Data: <&#216;	&#210;r9           > D8 09 D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023972D373E0, 16 bytes long.
 Data: <&#176;	&#210;r9           > B0 09 D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023972D374D0, 16 bytes long.
 Data: < 	&#210;r9           > 88 09 D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023972D37A20, 16 bytes long.
 Data: <`	&#210;r9           > 60 09 D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023972D377A0, 16 bytes long.
 Data: <8	&#210;r9           > 38 09 D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023972D330A0, 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 0x0000023972D37160, 16 bytes long.
 Data: < 	&#210;r9           > 10 09 D2 72 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023972D20910, 320 bytes long.
 Data: <`q&#211;r9   &#160;0&#211;r9   > 60 71 D3 72 39 02 00 00 A0 30 D3 72 39 02 00 00 
{274} normal block at 0x0000023972D370C0, 16 bytes long.
 Data: <&#176;~&#211;r9           > B0 7E D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023972D37610, 16 bytes long.
 Data: < ~&#211;r9           > 88 7E D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023972D32680, 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 0x0000023972D37890, 16 bytes long.
 Data: <`~&#211;r9           > 60 7E D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023972D32D40, 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 0x0000023972D37BB0, 16 bytes long.
 Data: <&#168;}&#211;r9           > A8 7D D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023972D37B60, 16 bytes long.
 Data: < }&#211;r9           > 80 7D D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023972D36FD0, 16 bytes long.
 Data: <X}&#211;r9           > 58 7D D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023972D37B10, 16 bytes long.
 Data: <0}&#211;r9           > 30 7D D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023972D37070, 16 bytes long.
 Data: < }&#211;r9           > 08 7D D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023972D375C0, 16 bytes long.
 Data: <&#224;|&#211;r9           > E0 7C D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023972D37520, 16 bytes long.
 Data: < i&#211;r9           > 00 69 D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023972D36900, 40 bytes long.
 Data: < u&#211;r9   p&#168;&#183;t9   > 20 75 D3 72 39 02 00 00 70 A8 B7 74 39 02 00 00 
{260} normal block at 0x0000023972D37570, 16 bytes long.
 Data: <&#192;|&#211;r9           > C0 7C D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023972D36E40, 16 bytes long.
 Data: < |&#211;r9           > 98 7C D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023972D33220, 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 0x0000023972D37840, 16 bytes long.
 Data: <p|&#211;r9           > 70 7C D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023972D37C70, 992 bytes long.
 Data: <@x&#211;r9    2&#211;r9   > 40 78 D3 72 39 02 00 00 20 32 D3 72 39 02 00 00 
{92} normal block at 0x0000023972D32DA0, 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 0x0000023972D2EDF0, 16 bytes long.
 Data: <&#192;j&#211;r9           > C0 6A D3 72 39 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023972D36AC0, 40 bytes long.
 Data: <&#240;&#237;&#210;r9   &#160;-&#211;r9   > F0 ED D2 72 39 02 00 00 A0 2D D3 72 39 02 00 00 
{69} normal block at 0x0000023972D2EE90, 16 bytes long.
 Data: < &#234;&#193;@&#246;           > 80 EA C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023972D2EEE0, 16 bytes long.
 Data: <@&#233;&#193;@&#246;           > 40 E9 C1 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023972D2EDA0, 16 bytes long.
 Data: <&#248;W&#190;@&#246;           > F8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023972D2F3E0, 16 bytes long.
 Data: <&#216;W&#190;@&#246;           > D8 57 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023972D2FBB0, 16 bytes long.
 Data: <P &#190;@&#246;           > 50 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023972D2F7A0, 16 bytes long.
 Data: <0 &#190;@&#246;           > 30 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023972D2EF30, 16 bytes long.
 Data: <&#224; &#190;@&#246;           > E0 02 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023972D2EFD0, 16 bytes long.
 Data: <  &#190;@&#246;           > 10 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023972D2EE40, 16 bytes long.
 Data: <p &#190;@&#246;           > 70 04 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023972D2F750, 16 bytes long.
 Data: < &#192;&#188;@&#246;           > 18 C0 BC 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra