Task 38607210

Name tnks2_A22_A23_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND4572_0
Workunit 31560839
Created 14 Apr 2026, 8:48:54 UTC
Sent 14 Apr 2026, 9:01:05 UTC
Report deadline 19 Apr 2026, 9:01:05 UTC
Received 16 Apr 2026, 7:51:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652004
Run time 4 hours 43 min 39 sec
CPU time 4 hours 2 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,745.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 557.34 MB
Peak swap size 12.77 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:08:01 (13600): wrapper (7.9.26016): starting
21:08:01 (13600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
21:08:02 (13600): Library/usr/bin/tar.exe exited; CPU time 0.031250
21:08:02 (13600): 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
01:50:32 (13600): C:/Windows/system32/cmd.exe exited; CPU time 14532.546875
01:50:32 (13600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 238593839 bytes.
Dumping objects ->
{3835262} normal block at 0x0000017A01AEE0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000017A01AEDF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000017A01AEDFF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x0000017A7FE84C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000017A7FE84C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x0000017A01B39280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835174} normal block at 0x0000017A7FE7DC90, 8 bytes long.
 Data: <  &#250; z   > 00 00 FA 7F 7A 01 00 00 
{3833959} normal block at 0x0000017A7FE7D560, 8 bytes long.
 Data: < X&#188; z   > 20 58 BC 01 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000017A7FE70860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017A7FE72320, 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 0x0000017A7FE86100, 16 bytes long.
 Data: <(f&#232; z           > 28 66 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017A7FE859D0, 16 bytes long.
 Data: < f&#232; z           > 00 66 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017A7FE81230, 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 0x0000017A7FE85930, 16 bytes long.
 Data: <&#216;e&#232; z           > D8 65 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017A7FE858E0, 16 bytes long.
 Data: <&#176;e&#232; z           > B0 65 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017A7FE857F0, 16 bytes long.
 Data: < e&#232; z           > 88 65 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017A7FE85390, 16 bytes long.
 Data: <`e&#232; z           > 60 65 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017A7FE84DC0, 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 0x0000017A7FE85D90, 16 bytes long.
 Data: <( &#231; z           > 28 07 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017A7FE81590, 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 0x0000017A7FE857A0, 16 bytes long.
 Data: <  &#231; z           > 00 07 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017A7FE85750, 16 bytes long.
 Data: <&#216; &#231; z           > D8 06 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017A7FE85430, 16 bytes long.
 Data: <&#176; &#231; z           > B0 06 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017A7FE85840, 16 bytes long.
 Data: <  &#231; z           > 88 06 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017A7FE85F20, 16 bytes long.
 Data: <` &#231; z           > 60 06 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017A7FE855C0, 16 bytes long.
 Data: <8 &#231; z           > 38 06 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017A7FE80ED0, 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 0x0000017A7FE85BB0, 16 bytes long.
 Data: <  &#231; z           > 10 06 E7 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017A7FE70610, 320 bytes long.
 Data: <&#176;[&#232; z   &#208; &#232; z   > B0 5B E8 7F 7A 01 00 00 D0 0E E8 7F 7A 01 00 00 
{275} normal block at 0x0000017A7FE85700, 16 bytes long.
 Data: <@e&#232; z           > 40 65 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017A7FE85D40, 16 bytes long.
 Data: < e&#232; z           > 18 65 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017A7FE80AB0, 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 0x0000017A7FE85570, 16 bytes long.
 Data: <&#240;d&#232; z           > F0 64 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017A7FE81710, 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 0x0000017A7FE861A0, 16 bytes long.
 Data: <8d&#232; z           > 38 64 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017A7FE86290, 16 bytes long.
 Data: < d&#232; z           > 10 64 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017A7FE86150, 16 bytes long.
 Data: <&#232;c&#232; z           > E8 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017A7FE86010, 16 bytes long.
 Data: <&#192;c&#232; z           > C0 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017A7FE85E80, 16 bytes long.
 Data: < c&#232; z           > 98 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017A7FE85A20, 16 bytes long.
 Data: <pc&#232; z           > 70 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017A7FE854D0, 16 bytes long.
 Data: <`I&#232; z           > 60 49 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017A7FE84960, 40 bytes long.
 Data: <&#208;T&#232; z    &#146;&#179; z   > D0 54 E8 7F 7A 01 00 00 80 92 B3 01 7A 01 00 00 
{261} normal block at 0x0000017A7FE85610, 16 bytes long.
 Data: <Pc&#232; z           > 50 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017A7FE85FC0, 16 bytes long.
 Data: <(c&#232; z           > 28 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017A7FE80B70, 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 0x0000017A7FE85980, 16 bytes long.
 Data: < c&#232; z           > 00 63 E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017A7FE86300, 992 bytes long.
 Data: < Y&#232; z   p &#232; z   > 80 59 E8 7F 7A 01 00 00 70 0B E8 7F 7A 01 00 00 
{93} normal block at 0x0000017A7FE809F0, 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 0x0000017A7FE7D5B0, 16 bytes long.
 Data: <&#176;J&#232; z           > B0 4A E8 7F 7A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000017A7FE84AB0, 40 bytes long.
 Data: <&#176;&#213;&#231; z   &#240;	&#232; z   > B0 D5 E7 7F 7A 01 00 00 F0 09 E8 7F 7A 01 00 00 
{70} normal block at 0x0000017A7FE7DAB0, 16 bytes long.
 Data: < &#234;H^&#246;           > 80 EA 48 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017A7FE7DA60, 16 bytes long.
 Data: <@&#233;H^&#246;           > 40 E9 48 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017A7FE7D970, 16 bytes long.
 Data: <&#248;WE^&#246;           > F8 57 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017A7FE7DBF0, 16 bytes long.
 Data: <&#216;WE^&#246;           > D8 57 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017A7FE7DD30, 16 bytes long.
 Data: <P E^&#246;           > 50 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017A7FE7DA10, 16 bytes long.
 Data: <0 E^&#246;           > 30 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017A7FE7D150, 16 bytes long.
 Data: <&#224; E^&#246;           > E0 02 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017A7FE7D650, 16 bytes long.
 Data: <  E^&#246;           > 10 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017A7FE7D240, 16 bytes long.
 Data: <p E^&#246;           > 70 04 45 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017A7FE7CF70, 16 bytes long.
 Data: < &#192;C^&#246;           > 18 C0 43 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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