Task 38599032

Name PTP1B_A13_A03_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND9429_0
Workunit 31554031
Created 8 Apr 2026, 14:18:05 UTC
Sent 8 Apr 2026, 14:18:16 UTC
Report deadline 13 Apr 2026, 14:18:16 UTC
Received 8 Apr 2026, 17:58:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 3 hours 17 min 17 sec
CPU time 3 hours 17 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 26,737.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 645.33 MB
Peak swap size 9.81 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:43:51 (2972): wrapper (7.9.26016): starting
07:43:51 (2972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A03_0.pdb
QB_A13_A03_0.xml
QB_A13_A03.inpcrd
QB_A13_A03_input.yaml
QB_A13_A03.pdb
QB_A13_A03.prmtop
QB_A13_A03_sys.xml
run.bat
run.sh
07:43:52 (2972): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:43:52 (2972): 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
10:57:44 (2972): C:/Windows/system32/cmd.exe exited; CPU time 11837.484375
10:57:44 (2972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 208925723 bytes.
Dumping objects ->
{3835428} normal block at 0x00000259EB276270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x00000259EB2764A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835406} normal block at 0x00000259EB276430, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835395} normal block at 0x00000259EB275E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x00000259EB276190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835353} normal block at 0x00000259ECF478B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835340} normal block at 0x00000259EB26D9C0, 8 bytes long.
 Data: <  "&#235;Y   > 00 00 22 EB 59 02 00 00 
{3833957} normal block at 0x00000259EB26D6A0, 8 bytes long.
 Data: < >&#250;&#236;Y   > 20 3E FA EC 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000259EB260990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000259EB261980, 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 0x00000259EB2753C0, 16 bytes long.
 Data: <8]'&#235;Y           > 38 5D 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000259EB275140, 16 bytes long.
 Data: < ]'&#235;Y           > 10 5D 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000259EB270DF0, 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 0x00000259EB274A60, 16 bytes long.
 Data: <&#232;\'&#235;Y           > E8 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000259EB275320, 16 bytes long.
 Data: <&#192;\'&#235;Y           > C0 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259EB274EC0, 16 bytes long.
 Data: < \'&#235;Y           > 98 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259EB274C40, 16 bytes long.
 Data: <p\'&#235;Y           > 70 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259EB276350, 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 0x00000259EB274A10, 16 bytes long.
 Data: <  &&#235;Y           > 18 07 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259EB270730, 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 0x00000259EB274920, 16 bytes long.
 Data: <&#240; &&#235;Y           > F0 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259EB2748D0, 16 bytes long.
 Data: <&#200; &&#235;Y           > C8 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259EB274790, 16 bytes long.
 Data: <&#160; &&#235;Y           > A0 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000259EB274BF0, 16 bytes long.
 Data: <x &&#235;Y           > 78 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259EB275370, 16 bytes long.
 Data: <P &&#235;Y           > 50 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259EB2750F0, 16 bytes long.
 Data: <( &&#235;Y           > 28 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259EB2711B0, 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 0x00000259EB2752D0, 16 bytes long.
 Data: <  &&#235;Y           > 00 06 26 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259EB260600, 320 bytes long.
 Data: <&#208;R'&#235;Y   &#176; '&#235;Y   > D0 52 27 EB 59 02 00 00 B0 11 27 EB 59 02 00 00 
{274} normal block at 0x00000259EB275000, 16 bytes long.
 Data: <P\'&#235;Y           > 50 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259EB274F10, 16 bytes long.
 Data: <(\'&#235;Y           > 28 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259EB270AF0, 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 0x00000259EB2755A0, 16 bytes long.
 Data: < \'&#235;Y           > 00 5C 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259EB271330, 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 0x00000259EB274FB0, 16 bytes long.
 Data: <H['&#235;Y           > 48 5B 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259EB2746F0, 16 bytes long.
 Data: < ['&#235;Y           > 20 5B 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259EB2750A0, 16 bytes long.
 Data: <&#248;Z'&#235;Y           > F8 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259EB275230, 16 bytes long.
 Data: <&#208;Z'&#235;Y           > D0 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259EB274DD0, 16 bytes long.
 Data: <&#168;Z'&#235;Y           > A8 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259EB274650, 16 bytes long.
 Data: < Z'&#235;Y           > 80 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259EB2749C0, 16 bytes long.
 Data: <0&#210;%&#235;Y           > 30 D2 25 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259EB25D230, 40 bytes long.
 Data: <&#192;I'&#235;Y   &#176;x&#244;&#236;Y   > C0 49 27 EB 59 02 00 00 B0 78 F4 EC 59 02 00 00 
{260} normal block at 0x00000259EB275280, 16 bytes long.
 Data: <`Z'&#235;Y           > 60 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259EB274E20, 16 bytes long.
 Data: <8Z'&#235;Y           > 38 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259EB271390, 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 0x00000259EB274D80, 16 bytes long.
 Data: < Z'&#235;Y           > 10 5A 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259EB275A10, 992 bytes long.
 Data: < M'&#235;Y     '&#235;Y   > 80 4D 27 EB 59 02 00 00 90 13 27 EB 59 02 00 00 
{92} normal block at 0x00000259EB271150, 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 0x00000259EB26D1A0, 16 bytes long.
 Data: <0 '&#235;Y           > 30 06 27 EB 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000259EB270630, 40 bytes long.
 Data: <&#160;&#209;&&#235;Y   P '&#235;Y   > A0 D1 26 EB 59 02 00 00 50 11 27 EB 59 02 00 00 
{69} normal block at 0x00000259EB26D920, 16 bytes long.
 Data: < &#234;&#166;&#249;&#246;           > 80 EA A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000259EB26D560, 16 bytes long.
 Data: <@&#233;&#166;&#249;&#246;           > 40 E9 A6 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000259EB26DBF0, 16 bytes long.
 Data: <&#248;W&#163;&#249;&#246;           > F8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000259EB26D830, 16 bytes long.
 Data: <&#216;W&#163;&#249;&#246;           > D8 57 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000259EB26D1F0, 16 bytes long.
 Data: <P &#163;&#249;&#246;           > 50 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000259EB26D330, 16 bytes long.
 Data: <0 &#163;&#249;&#246;           > 30 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000259EB26D8D0, 16 bytes long.
 Data: <&#224; &#163;&#249;&#246;           > E0 02 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259EB26DB00, 16 bytes long.
 Data: <  &#163;&#249;&#246;           > 10 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259EB26D970, 16 bytes long.
 Data: <p &#163;&#249;&#246;           > 70 04 A3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259EB26D100, 16 bytes long.
 Data: < &#192;&#161;&#249;&#246;           > 18 C0 A1 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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