Task 38597613

Name PTP1B_A08_A02_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND3117_0
Workunit 31553503
Created 8 Apr 2026, 7:55:08 UTC
Sent 8 Apr 2026, 8:23:15 UTC
Report deadline 13 Apr 2026, 8:23:15 UTC
Received 8 Apr 2026, 16:13:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 3 hours 42 min 38 sec
CPU time 3 hours 42 min 38 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 606.66 MB
Peak swap size 12.77 GB
Peak disk usage 3.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:37:46 (53036): wrapper (7.9.26016): starting
08:37:46 (53036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
08:37:47 (53036): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:37:47 (53036): 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
12:12:19 (53036): C:/Windows/system32/cmd.exe exited; CPU time 13358.312500
12:12:19 (53036): 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: 262460792 bytes.
Dumping objects ->
{3835228} normal block at 0x000001895D7C4B70, 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 0x000001895D7C4B00, 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 0x000001895D7C4A90, 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 0x000001895D7C4A20, 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 0x000001895D7C48D0, 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 0x000001895F4CAC00, 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 0x000001895F4DBCA0, 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 0x000001895D7BAB00, 8 bytes long.
 Data: <  v]&#137;   > 00 00 76 5D 89 01 00 00 
{3834537} normal block at 0x000001895F4DCA60, 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 0x000001895D7BA470, 8 bytes long.
 Data: < &#215;z]&#137;   > 00 D7 7A 5D 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001895D7B1A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001895D7AE700, 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 0x000001895D7C5610, 16 bytes long.
 Data: <Hd|]&#137;           > 48 64 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001895D7C60B0, 16 bytes long.
 Data: < d|]&#137;           > 20 64 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001895D7C0630, 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 0x000001895D7C5390, 16 bytes long.
 Data: <&#248;c|]&#137;           > F8 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001895D7C5250, 16 bytes long.
 Data: <&#208;c|]&#137;           > D0 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001895D7C5570, 16 bytes long.
 Data: <&#168;c|]&#137;           > A8 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001895D7C5930, 16 bytes long.
 Data: < c|]&#137;           > 80 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001895D7C4BE0, 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 0x000001895D7C54D0, 16 bytes long.
 Data: <&#248; {]&#137;           > F8 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001895D7C0690, 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 0x000001895D7C5D40, 16 bytes long.
 Data: <&#208; {]&#137;           > D0 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001895D7C5ED0, 16 bytes long.
 Data: <&#168; {]&#137;           > A8 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001895D7C5FC0, 16 bytes long.
 Data: <  {]&#137;           > 80 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001895D7C5340, 16 bytes long.
 Data: <X {]&#137;           > 58 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001895D7C5BB0, 16 bytes long.
 Data: <0 {]&#137;           > 30 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001895D7C5F70, 16 bytes long.
 Data: <  {]&#137;           > 08 13 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001895D7C0C30, 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 0x000001895D7C52F0, 16 bytes long.
 Data: <&#224; {]&#137;           > E0 12 7B 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001895D7B12E0, 320 bytes long.
 Data: <&#240;R|]&#137;   0 |]&#137;   > F0 52 7C 5D 89 01 00 00 30 0C 7C 5D 89 01 00 00 
{274} normal block at 0x000001895D7C58E0, 16 bytes long.
 Data: <`c|]&#137;           > 60 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001895D7C5200, 16 bytes long.
 Data: <8c|]&#137;           > 38 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001895D7C0930, 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 0x000001895D7C5B10, 16 bytes long.
 Data: < c|]&#137;           > 10 63 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001895D7C0CF0, 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 0x000001895D7C55C0, 16 bytes long.
 Data: <Xb|]&#137;           > 58 62 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001895D7C5890, 16 bytes long.
 Data: <0b|]&#137;           > 30 62 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001895D7C5E30, 16 bytes long.
 Data: < b|]&#137;           > 08 62 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001895D7C57F0, 16 bytes long.
 Data: <&#224;a|]&#137;           > E0 61 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001895D7C6060, 16 bytes long.
 Data: <&#184;a|]&#137;           > B8 61 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001895D7C5A70, 16 bytes long.
 Data: < a|]&#137;           > 90 61 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001895D7C57A0, 16 bytes long.
 Data: <&#160;F|]&#137;           > A0 46 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001895D7C46A0, 40 bytes long.
 Data: <&#160;W|]&#137;    &#172;L_&#137;   > A0 57 7C 5D 89 01 00 00 00 AC 4C 5F 89 01 00 00 
{260} normal block at 0x000001895D7C5750, 16 bytes long.
 Data: <pa|]&#137;           > 70 61 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001895D7C5B60, 16 bytes long.
 Data: <Ha|]&#137;           > 48 61 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001895D7C1410, 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 0x000001895D7C5AC0, 16 bytes long.
 Data: < a|]&#137;           > 20 61 7C 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001895D7C6120, 992 bytes long.
 Data: <&#192;Z|]&#137;     |]&#137;   > C0 5A 7C 5D 89 01 00 00 10 14 7C 5D 89 01 00 00 
{92} normal block at 0x000001895D7C0B70, 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 0x000001895D7BAD80, 16 bytes long.
 Data: <`&#253;z]&#137;           > 60 FD 7A 5D 89 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001895D7AFD60, 40 bytes long.
 Data: < &#173;{]&#137;   p |]&#137;   > 80 AD 7B 5D 89 01 00 00 70 0B 7C 5D 89 01 00 00 
{69} normal block at 0x000001895D7BAA60, 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 0x000001895D7BA420, 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 0x000001895D7BACE0, 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 0x000001895D7BAC90, 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 0x000001895D7BB0F0, 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 0x000001895D7BA2E0, 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 0x000001895D7BA4C0, 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 0x000001895D7BA880, 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 0x000001895D7BA6F0, 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 0x000001895D7BA3D0, 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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