Task 38598415

Name PTP1B_A22_A07_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND7543_4
Workunit 31553667
Created 8 Apr 2026, 9:45:30 UTC
Sent 8 Apr 2026, 9:51:11 UTC
Report deadline 13 Apr 2026, 9:51:11 UTC
Received 8 Apr 2026, 15:33:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 4 hours 31 min 27 sec
CPU time 4 hours 31 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 615.84 MB
Peak swap size 24.72 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:17:48 (16852): wrapper (7.9.26016): starting
13:17:48 (16852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
13:17:49 (16852): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:17:49 (16852): 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\4\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\4\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
17:33:34 (16852): C:/Windows/system32/cmd.exe exited; CPU time 16287.656250
17:33:34 (16852): 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: 213862822 bytes.
Dumping objects ->
{3835550} normal block at 0x000001C57322BB40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001C57322BA60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x000001C5732052A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x000001C5732051C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000001C573205150, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x000001C5750A7720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x000001C5750BCA40, 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) : {3835461} normal block at 0x000001C5731FD8C0, 8 bytes long.
 Data: <   s&#197;   > 00 00 1D 73 C5 01 00 00 
{3834682} normal block at 0x000001C5750BD120, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C5731FD820, 8 bytes long.
 Data: <&#176;&#233;-s&#197;   > B0 E9 2D 73 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C5731F0BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C5731F1F20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C573206460, 16 bytes long.
 Data: <hk s&#197;           > 68 6B 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5732060A0, 16 bytes long.
 Data: <@k s&#197;           > 40 6B 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5732016C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C573206690, 16 bytes long.
 Data: < k s&#197;           > 18 6B 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C573205C40, 16 bytes long.
 Data: <&#240;j s&#197;           > F0 6A 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C573205B00, 16 bytes long.
 Data: <&#200;j s&#197;           > C8 6A 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C573205BF0, 16 bytes long.
 Data: <&#160;j s&#197;           > A0 6A 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C573205620, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C5732065A0, 16 bytes long.
 Data: <8&#183; s&#197;           > 38 B7 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C573201300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C573205AB0, 16 bytes long.
 Data: < &#183; s&#197;           > 10 B7 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C573205CE0, 16 bytes long.
 Data: <&#232;&#182; s&#197;           > E8 B6 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C573205DD0, 16 bytes long.
 Data: <&#192;&#182; s&#197;           > C0 B6 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C573205970, 16 bytes long.
 Data: < &#182; s&#197;           > 98 B6 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C573206500, 16 bytes long.
 Data: <p&#182; s&#197;           > 70 B6 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C573206230, 16 bytes long.
 Data: <H&#182; s&#197;           > 48 B6 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C573200E20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C573205920, 16 bytes long.
 Data: < &#182; s&#197;           > 20 B6 1E 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5731EB620, 320 bytes long.
 Data: < Y s&#197;      s&#197;   > 20 59 20 73 C5 01 00 00 20 0E 20 73 C5 01 00 00 
{273} normal block at 0x000001C573206050, 16 bytes long.
 Data: < j s&#197;           > 80 6A 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C573205C90, 16 bytes long.
 Data: <Xj s&#197;           > 58 6A 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C573201960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C573205F60, 16 bytes long.
 Data: <0j s&#197;           > 30 6A 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C573201600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C5732066E0, 16 bytes long.
 Data: <xi s&#197;           > 78 69 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C573206000, 16 bytes long.
 Data: <Pi s&#197;           > 50 69 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C573206550, 16 bytes long.
 Data: <(i s&#197;           > 28 69 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C573206640, 16 bytes long.
 Data: < i s&#197;           > 00 69 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5732058D0, 16 bytes long.
 Data: <&#216;h s&#197;           > D8 68 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C573205BA0, 16 bytes long.
 Data: <&#176;h s&#197;           > B0 68 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C573205A60, 16 bytes long.
 Data: <0R s&#197;           > 30 52 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C573205230, 40 bytes long.
 Data: <`Z s&#197;    w u&#197;   > 60 5A 20 73 C5 01 00 00 20 77 0A 75 C5 01 00 00 
{259} normal block at 0x000001C573205880, 16 bytes long.
 Data: < h s&#197;           > 90 68 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5732059C0, 16 bytes long.
 Data: <hh s&#197;           > 68 68 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C573200EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C5732067D0, 16 bytes long.
 Data: <@h s&#197;           > 40 68 20 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C573206840, 992 bytes long.
 Data: <&#208;g s&#197;   &#224;  s&#197;   > D0 67 20 73 C5 01 00 00 E0 0E 20 73 C5 01 00 00 
{91} normal block at 0x000001C5732011E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C5731FD7D0, 16 bytes long.
 Data: <&#208;  s&#197;           > D0 0A 1F 73 C5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C5731F0AD0, 40 bytes long.
 Data: <&#208;&#215; s&#197;   &#224;  s&#197;   > D0 D7 1F 73 C5 01 00 00 E0 11 20 73 C5 01 00 00 
{68} normal block at 0x000001C5731FD640, 16 bytes long.
 Data: < &#234;&#162;&#168;&#247;           > 80 EA A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5731FD9B0, 16 bytes long.
 Data: <@&#233;&#162;&#168;&#247;           > 40 E9 A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5731FD780, 16 bytes long.
 Data: <&#248;W&#159;&#168;&#247;           > F8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5731FD550, 16 bytes long.
 Data: <&#216;W&#159;&#168;&#247;           > D8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5731FD5F0, 16 bytes long.
 Data: <P &#159;&#168;&#247;           > 50 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5731FDF00, 16 bytes long.
 Data: <0 &#159;&#168;&#247;           > 30 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5731FDAA0, 16 bytes long.
 Data: <&#224; &#159;&#168;&#247;           > E0 02 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5731FDE60, 16 bytes long.
 Data: <  &#159;&#168;&#247;           > 10 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5731FDC80, 16 bytes long.
 Data: <p &#159;&#168;&#247;           > 70 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5731FDFA0, 16 bytes long.
 Data: < &#192; &#168;&#247;           > 18 C0 9D A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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