Task 38602362

Name PTP1B_A12_A03_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND8866_0
Workunit 31556782
Created 10 Apr 2026, 0:52:04 UTC
Sent 10 Apr 2026, 0:52:21 UTC
Report deadline 15 Apr 2026, 0:52:21 UTC
Received 10 Apr 2026, 8:55:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649791
Run time 6 hours 55 min 36 sec
CPU time 6 hours 55 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,949.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.92 MB
Peak swap size 24.94 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:06:27 (19840): wrapper (7.9.26016): starting
04:06:27 (19840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
04:06:28 (19840): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:06:28 (19840): 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\69\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\69\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
10:54:58 (19840): C:/Windows/system32/cmd.exe exited; CPU time 24936.031250
10:54:58 (19840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 535705395 bytes.
Dumping objects ->
{3835225} normal block at 0x0000023E5CFF9E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000023E5CFF9C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000023E5CFF9600, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000023E5CFF9360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000023E5B13E1C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000023E5CF9A5B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000023E5B13ED00, 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) : {3835136} normal block at 0x0000023E5B136240, 8 bytes long.
 Data: <  &#211;\>   > 00 00 D3 5C 3E 02 00 00 
{3834534} normal block at 0x0000023E5B13E8F0, 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 0x0000023E5B136290, 8 bytes long.
 Data: < h ]>   > 00 68 08 5D 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023E5B13FF30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023E5B140E70, 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 0x0000023E5B141BA0, 16 bytes long.
 Data: < $ [>           > 08 24 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E5B141290, 16 bytes long.
 Data: <&#224;# [>           > E0 23 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E5B139280, 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 0x0000023E5B141B50, 16 bytes long.
 Data: <&#184;# [>           > B8 23 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E5B141B00, 16 bytes long.
 Data: < # [>           > 90 23 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E5B141AB0, 16 bytes long.
 Data: <h# [>           > 68 23 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E5B141150, 16 bytes long.
 Data: <@# [>           > 40 23 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E5B13E770, 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 0x0000023E5B141240, 16 bytes long.
 Data: <   [>           > 08 0E 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E5B139520, 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 0x0000023E5B141A10, 16 bytes long.
 Data: <&#224;  [>           > E0 0D 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E5B141880, 16 bytes long.
 Data: <&#184;  [>           > B8 0D 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E5B141010, 16 bytes long.
 Data: <   [>           > 90 0D 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E5B140F70, 16 bytes long.
 Data: <h  [>           > 68 0D 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E5B141D80, 16 bytes long.
 Data: <@  [>           > 40 0D 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E5B141CE0, 16 bytes long.
 Data: <   [>           > 18 0D 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E5B139760, 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 0x0000023E5B141E70, 16 bytes long.
 Data: <&#240;  [>           > F0 0C 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E5B140CF0, 320 bytes long.
 Data: <p  [>   `&#151; [>   > 70 1E 14 5B 3E 02 00 00 60 97 13 5B 3E 02 00 00 
{270} normal block at 0x0000023E5B141560, 16 bytes long.
 Data: < # [>           > 20 23 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E5B1417E0, 16 bytes long.
 Data: <&#248;" [>           > F8 22 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E5B139460, 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 0x0000023E5B141DD0, 16 bytes long.
 Data: <&#208;" [>           > D0 22 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E5B139BE0, 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 0x0000023E5B141970, 16 bytes long.
 Data: < " [>           > 18 22 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E5B141510, 16 bytes long.
 Data: <&#240;! [>           > F0 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E5B141740, 16 bytes long.
 Data: <&#200;! [>           > C8 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E5B1416F0, 16 bytes long.
 Data: <&#160;! [>           > A0 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E5B141100, 16 bytes long.
 Data: <x! [>           > 78 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023E5B1414C0, 16 bytes long.
 Data: <P! [>           > 50 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E5B1416A0, 16 bytes long.
 Data: <&#160;&#226; [>           > A0 E2 13 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023E5B13E2A0, 40 bytes long.
 Data: <&#160;  [>   &#176;&#165;&#249;\>   > A0 16 14 5B 3E 02 00 00 B0 A5 F9 5C 3E 02 00 00 
{256} normal block at 0x0000023E5B141790, 16 bytes long.
 Data: <0! [>           > 30 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023E5B141EC0, 16 bytes long.
 Data: < ! [>           > 08 21 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023E5B1394C0, 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 0x0000023E5B141E20, 16 bytes long.
 Data: <&#224;  [>           > E0 20 14 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023E5B1420E0, 992 bytes long.
 Data: <   [>   &#192;&#148; [>   > 20 1E 14 5B 3E 02 00 00 C0 94 13 5B 3E 02 00 00 
{88} normal block at 0x0000023E5B1398E0, 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 0x0000023E5B135C50, 16 bytes long.
 Data: <P&#225; [>           > 50 E1 13 5B 3E 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000023E5B13E150, 40 bytes long.
 Data: <P\ [>   &#224;  [>   > 50 5C 13 5B 3E 02 00 00 E0 98 13 5B 3E 02 00 00 
{65} normal block at 0x0000023E5B135CF0, 16 bytes long.
 Data: < &#234;&#185;1&#247;           > 80 EA B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E5B135B60, 16 bytes long.
 Data: <@&#233;&#185;1&#247;           > 40 E9 B9 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E5B135A70, 16 bytes long.
 Data: <&#248;W&#182;1&#247;           > F8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E5B1366F0, 16 bytes long.
 Data: <&#216;W&#182;1&#247;           > D8 57 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E5B136010, 16 bytes long.
 Data: <P &#182;1&#247;           > 50 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E5B1362E0, 16 bytes long.
 Data: <0 &#182;1&#247;           > 30 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023E5B135AC0, 16 bytes long.
 Data: <&#224; &#182;1&#247;           > E0 02 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023E5B136100, 16 bytes long.
 Data: <  &#182;1&#247;           > 10 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023E5B136560, 16 bytes long.
 Data: <p &#182;1&#247;           > 70 04 B6 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023E5B135E30, 16 bytes long.
 Data: < &#192;&#180;1&#247;           > 18 C0 B4 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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