Task 38602474

Name MCL1_A06_A34_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND6097_0
Workunit 31556878
Created 10 Apr 2026, 2:22:33 UTC
Sent 10 Apr 2026, 2:22:39 UTC
Report deadline 15 Apr 2026, 2:22:39 UTC
Received 10 Apr 2026, 13:20:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 2 hours 35 min 44 sec
CPU time 2 hours 35 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 500.82 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:49:12 (66704): wrapper (7.9.26016): starting
06:49:12 (66704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A34_0.pdb
QB_A06_A34_0.xml
QB_A06_A34.inpcrd
QB_A06_A34_input.yaml
QB_A06_A34.pdb
QB_A06_A34.prmtop
QB_A06_A34_sys.xml
run.bat
run.sh
06:49:13 (66704): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:49:13 (66704): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:20:14 (66704): C:/Windows/system32/cmd.exe exited; CPU time 9344.250000
09:20:14 (66704): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 181968548 bytes.
Dumping objects ->
{3835228} normal block at 0x000001F4C1314E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000001F4C1314E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001F4C1314CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x000001F4C1314AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001F4C1314A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x000001F4C2F44680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001F4C2F5D080, 85 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) : {3835139} normal block at 0x000001F4C130A390, 8 bytes long.
 Data: <  '&#193;&#244;   > 00 00 27 C1 F4 01 00 00 
{3834537} normal block at 0x000001F4C2F5CFE0, 85 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 0x000001F4C130A4D0, 8 bytes long.
 Data: < &#215;/&#193;&#244;   > 00 D7 2F C1 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F4C1300AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F4C13023C0, 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 0x000001F4C1315D80, 16 bytes long.
 Data: <hf1&#193;&#244;           > 68 66 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4C1315740, 16 bytes long.
 Data: <@f1&#193;&#244;           > 40 66 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4C13111B0, 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 0x000001F4C1315470, 16 bytes long.
 Data: < f1&#193;&#244;           > 18 66 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4C1315380, 16 bytes long.
 Data: <&#240;e1&#193;&#244;           > F0 65 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4C1315EC0, 16 bytes long.
 Data: <&#200;e1&#193;&#244;           > C8 65 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4C13157E0, 16 bytes long.
 Data: <&#160;e1&#193;&#244;           > A0 65 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4C13149A0, 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 0x000001F4C1315E20, 16 bytes long.
 Data: <8 0&#193;&#244;           > 38 07 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4C1311270, 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 0x000001F4C1315B50, 16 bytes long.
 Data: <  0&#193;&#244;           > 10 07 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4C1315D30, 16 bytes long.
 Data: <&#232; 0&#193;&#244;           > E8 06 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4C1315DD0, 16 bytes long.
 Data: <&#192; 0&#193;&#244;           > C0 06 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4C13162D0, 16 bytes long.
 Data: <  0&#193;&#244;           > 98 06 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4C1315600, 16 bytes long.
 Data: <p 0&#193;&#244;           > 70 06 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4C1315560, 16 bytes long.
 Data: <H 0&#193;&#244;           > 48 06 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4C1311090, 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 0x000001F4C1315830, 16 bytes long.
 Data: <  0&#193;&#244;           > 20 06 30 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4C1300620, 320 bytes long.
 Data: <0X1&#193;&#244;     1&#193;&#244;   > 30 58 31 C1 F4 01 00 00 90 10 31 C1 F4 01 00 00 
{274} normal block at 0x000001F4C13155B0, 16 bytes long.
 Data: < e1&#193;&#244;           > 80 65 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4C13156A0, 16 bytes long.
 Data: <Xe1&#193;&#244;           > 58 65 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F4C13112D0, 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 0x000001F4C1316000, 16 bytes long.
 Data: <0e1&#193;&#244;           > 30 65 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4C1310A30, 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 0x000001F4C1315920, 16 bytes long.
 Data: <xd1&#193;&#244;           > 78 64 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4C1315B00, 16 bytes long.
 Data: <Pd1&#193;&#244;           > 50 64 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4C1315C90, 16 bytes long.
 Data: <(d1&#193;&#244;           > 28 64 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4C1315BF0, 16 bytes long.
 Data: < d1&#193;&#244;           > 00 64 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4C1316190, 16 bytes long.
 Data: <&#216;c1&#193;&#244;           > D8 63 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4C1315FB0, 16 bytes long.
 Data: <&#176;c1&#193;&#244;           > B0 63 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4C1315F10, 16 bytes long.
 Data: <0I1&#193;&#244;           > 30 49 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4C1314930, 40 bytes long.
 Data: < _1&#193;&#244;    F&#244;&#194;&#244;   > 10 5F 31 C1 F4 01 00 00 80 46 F4 C2 F4 01 00 00 
{260} normal block at 0x000001F4C1315CE0, 16 bytes long.
 Data: < c1&#193;&#244;           > 90 63 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4C13158D0, 16 bytes long.
 Data: <hc1&#193;&#244;           > 68 63 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F4C1310910, 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 0x000001F4C1315790, 16 bytes long.
 Data: <@c1&#193;&#244;           > 40 63 31 C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F4C1316340, 992 bytes long.
 Data: < W1&#193;&#244;    	1&#193;&#244;   > 90 57 31 C1 F4 01 00 00 10 09 31 C1 F4 01 00 00 
{92} normal block at 0x000001F4C1311030, 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 0x000001F4C130A340, 16 bytes long.
 Data: <@&#238;/&#193;&#244;           > 40 EE 2F C1 F4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F4C12FEE40, 40 bytes long.
 Data: <@&#163;0&#193;&#244;   0 1&#193;&#244;   > 40 A3 30 C1 F4 01 00 00 30 10 31 C1 F4 01 00 00 
{69} normal block at 0x000001F4C130A610, 16 bytes long.
 Data: < &#234;2!&#246;           > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4C130A480, 16 bytes long.
 Data: <@&#233;2!&#246;           > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4C130A890, 16 bytes long.
 Data: <&#248;W/!&#246;           > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4C130AFC0, 16 bytes long.
 Data: <&#216;W/!&#246;           > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4C130B240, 16 bytes long.
 Data: <P /!&#246;           > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4C130AC50, 16 bytes long.
 Data: <0 /!&#246;           > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4C130A660, 16 bytes long.
 Data: <&#224; /!&#246;           > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4C130AD90, 16 bytes long.
 Data: <  /!&#246;           > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4C130A3E0, 16 bytes long.
 Data: <p /!&#246;           > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F4C130AE30, 16 bytes long.
 Data: < &#192;-!&#246;           > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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