Task 38605846

Name PTP1B_A19_A07_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4442_0
Workunit 31559663
Created 14 Apr 2026, 5:08:24 UTC
Sent 14 Apr 2026, 5:08:32 UTC
Report deadline 19 Apr 2026, 5:08:32 UTC
Received 14 Apr 2026, 19:40:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 3 hours 36 min 42 sec
CPU time 3 hours 36 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 589.53 MB
Peak swap size 18.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
18:02:04 (22624): wrapper (7.9.26016): starting
18:02:04 (22624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
18:02:05 (22624): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:02:05 (22624): 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:\Boinc\005\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:\Boinc\005\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:38:54 (22624): C:/Windows/system32/cmd.exe exited; CPU time 13002.031250
21:38:54 (22624): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 390695899 bytes.
Dumping objects ->
{3835280} normal block at 0x000001E7EFBF99A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x000001E7F1AD5250, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x000001E7F1AD49B0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x000001E7F1AD5670, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x000001E7F1AD5970, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x000001E7EFBF9150, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x000001E7EFC201D0, 140 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) : {3835191} normal block at 0x000001E7EFBCA370, 8 bytes long.
 Data: <  {&#241;&#231;   > 00 00 7B F1 E7 01 00 00 
{3834554} normal block at 0x000001E7EFC20780, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001E7EFBCA230, 8 bytes long.
 Data: < B&#174;&#241;&#231;   > 20 42 AE F1 E7 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E7EFBD4E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E7EFBBB6B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001E7EFBD64F0, 16 bytes long.
 Data: < o&#189;&#239;&#231;           > 18 6F BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E7EFBD60E0, 16 bytes long.
 Data: <&#240;n&#189;&#239;&#231;           > F0 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E7EFBD0F00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001E7EFBD5FA0, 16 bytes long.
 Data: <&#200;n&#189;&#239;&#231;           > C8 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E7EFBD6B30, 16 bytes long.
 Data: <&#160;n&#189;&#239;&#231;           > A0 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7EFBD6B80, 16 bytes long.
 Data: <xn&#189;&#239;&#231;           > 78 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E7EFBD6720, 16 bytes long.
 Data: <Pn&#189;&#239;&#231;           > 50 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E7EFBCF540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001E7EFBD6680, 16 bytes long.
 Data: <H&#253;&#188;&#239;&#231;           > 48 FD BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E7EFBD06C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001E7EFBD6630, 16 bytes long.
 Data: < &#253;&#188;&#239;&#231;           > 20 FD BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7EFBD61D0, 16 bytes long.
 Data: <&#248;&#252;&#188;&#239;&#231;           > F8 FC BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E7EFBD5F50, 16 bytes long.
 Data: <&#208;&#252;&#188;&#239;&#231;           > D0 FC BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E7EFBD6770, 16 bytes long.
 Data: <&#168;&#252;&#188;&#239;&#231;           > A8 FC BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E7EFBD65E0, 16 bytes long.
 Data: < &#252;&#188;&#239;&#231;           > 80 FC BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E7EFBD5F00, 16 bytes long.
 Data: <X&#252;&#188;&#239;&#231;           > 58 FC BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E7EFBD0E40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001E7EFBD5EB0, 16 bytes long.
 Data: <0&#252;&#188;&#239;&#231;           > 30 FC BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E7EFBCFC30, 320 bytes long.
 Data: <&#176;^&#189;&#239;&#231;   @ &#189;&#239;&#231;   > B0 5E BD EF E7 01 00 00 40 0E BD EF E7 01 00 00 
{270} normal block at 0x000001E7EFBD6A40, 16 bytes long.
 Data: <0n&#189;&#239;&#231;           > 30 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E7EFBD6AE0, 16 bytes long.
 Data: < n&#189;&#239;&#231;           > 08 6E BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E7EFBD0DE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001E7EFBD5D20, 16 bytes long.
 Data: <&#224;m&#189;&#239;&#231;           > E0 6D BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E7EFBD0A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001E7EFBD64A0, 16 bytes long.
 Data: <(m&#189;&#239;&#231;           > 28 6D BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7EFBD6040, 16 bytes long.
 Data: < m&#189;&#239;&#231;           > 00 6D BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E7EFBD6090, 16 bytes long.
 Data: <&#216;l&#189;&#239;&#231;           > D8 6C BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E7EFBD5FF0, 16 bytes long.
 Data: <&#176;l&#189;&#239;&#231;           > B0 6C BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E7EFBD6590, 16 bytes long.
 Data: < l&#189;&#239;&#231;           > 88 6C BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E7EFBD5E60, 16 bytes long.
 Data: <`l&#189;&#239;&#231;           > 60 6C BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E7EFBD6860, 16 bytes long.
 Data: < &#240;&#188;&#239;&#231;           > 00 F0 BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E7EFBCF000, 40 bytes long.
 Data: <`h&#189;&#239;&#231;   P&#145;&#191;&#239;&#231;   > 60 68 BD EF E7 01 00 00 50 91 BF EF E7 01 00 00 
{256} normal block at 0x000001E7EFBD69F0, 16 bytes long.
 Data: <@l&#189;&#239;&#231;           > 40 6C BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E7EFBD6130, 16 bytes long.
 Data: < l&#189;&#239;&#231;           > 18 6C BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E7EFBD01E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001E7EFBD6400, 16 bytes long.
 Data: <&#240;k&#189;&#239;&#231;           > F0 6B BD EF E7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E7EFBD6BF0, 992 bytes long.
 Data: < d&#189;&#239;&#231;   &#224; &#189;&#239;&#231;   > 00 64 BD EF E7 01 00 00 E0 01 BD EF E7 01 00 00 
{88} normal block at 0x000001E7EFBD0C00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001E7EFBCA4B0, 16 bytes long.
 Data: <&#208;&#244;&#188;&#239;&#231;           > D0 F4 BC EF E7 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E7EFBCF4D0, 40 bytes long.
 Data: <&#176;&#164;&#188;&#239;&#231;     &#189;&#239;&#231;   > B0 A4 BC EF E7 01 00 00 00 0C BD EF E7 01 00 00 
{65} normal block at 0x000001E7EFBCA910, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E7EFBCA5A0, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E7EFBCA0A0, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E7EFBC9FB0, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E7EFBC9F60, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E7EFBCA8C0, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E7EFBC9F10, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E7EFBCA870, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E7EFBCAD70, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E7EFBCAA00, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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