Task 38600021

Name PTP1B_A01_A13_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND5391_0
Workunit 31554820
Created 8 Apr 2026, 23:17:36 UTC
Sent 8 Apr 2026, 23:17:40 UTC
Report deadline 13 Apr 2026, 23:17:40 UTC
Received 9 Apr 2026, 1:24:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 6 min 7 sec
CPU time 2 hours 6 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.01 MB
Peak swap size 13.24 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
01:20:13 (9976): wrapper (7.9.26016): starting
01:20:13 (9976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
01:20:14 (9976): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:20:14 (9976): 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\8\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\8\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
03:23:46 (9976): C:/Windows/system32/cmd.exe exited; CPU time 7567.703125
03:23:46 (9976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 108907041 bytes.
Dumping objects ->
{3835629} normal block at 0x000001AEF57567B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001AEF57563C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001AEF57562E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001AEF5756740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001AEF5756350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001AEF75996F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001AEF75ADF30, 102 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) : {3835540} normal block at 0x000001AEF574D0F0, 8 bytes long.
 Data: <  &#223;&#245;&#174;   > 00 00 DF F5 AE 01 00 00 
{3834716} normal block at 0x000001AEF75ADE80, 102 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 0x000001AEF574D870, 8 bytes long.
 Data: <&#176;&#216;Z&#247;&#174;   > B0 D8 5A F7 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001AEF57406D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AEF5742490, 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 0x000001AEF5755770, 16 bytes long.
 Data: <H`u&#245;&#174;           > 48 60 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AEF5754F50, 16 bytes long.
 Data: < `u&#245;&#174;           > 20 60 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AEF5750F80, 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 0x000001AEF5754E60, 16 bytes long.
 Data: <&#248;_u&#245;&#174;           > F8 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AEF5754C30, 16 bytes long.
 Data: <&#208;_u&#245;&#174;           > D0 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AEF5755720, 16 bytes long.
 Data: <&#168;_u&#245;&#174;           > A8 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AEF57554A0, 16 bytes long.
 Data: < _u&#245;&#174;           > 80 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AEF57566D0, 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 0x000001AEF5754D20, 16 bytes long.
 Data: <X&#251;s&#245;&#174;           > 58 FB 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AEF5751220, 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 0x000001AEF5755090, 16 bytes long.
 Data: <0&#251;s&#245;&#174;           > 30 FB 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AEF5754EB0, 16 bytes long.
 Data: < &#251;s&#245;&#174;           > 08 FB 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AEF5754960, 16 bytes long.
 Data: <&#224;&#250;s&#245;&#174;           > E0 FA 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AEF5755680, 16 bytes long.
 Data: <&#184;&#250;s&#245;&#174;           > B8 FA 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AEF5754E10, 16 bytes long.
 Data: < &#250;s&#245;&#174;           > 90 FA 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AEF5755630, 16 bytes long.
 Data: <h&#250;s&#245;&#174;           > 68 FA 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AEF5750D40, 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 0x000001AEF5755540, 16 bytes long.
 Data: <@&#250;s&#245;&#174;           > 40 FA 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AEF573FA40, 320 bytes long.
 Data: <@Uu&#245;&#174;   @ u&#245;&#174;   > 40 55 75 F5 AE 01 00 00 40 0D 75 F5 AE 01 00 00 
{273} normal block at 0x000001AEF57555E0, 16 bytes long.
 Data: <`_u&#245;&#174;           > 60 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AEF5754B90, 16 bytes long.
 Data: <8_u&#245;&#174;           > 38 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AEF57509E0, 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 0x000001AEF5755450, 16 bytes long.
 Data: < _u&#245;&#174;           > 10 5F 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AEF5750800, 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 0x000001AEF57553B0, 16 bytes long.
 Data: <X^u&#245;&#174;           > 58 5E 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AEF5754BE0, 16 bytes long.
 Data: <0^u&#245;&#174;           > 30 5E 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AEF5755180, 16 bytes long.
 Data: < ^u&#245;&#174;           > 08 5E 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AEF5755310, 16 bytes long.
 Data: <&#224;]u&#245;&#174;           > E0 5D 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AEF5755590, 16 bytes long.
 Data: <&#184;]u&#245;&#174;           > B8 5D 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AEF5754F00, 16 bytes long.
 Data: < ]u&#245;&#174;           > 90 5D 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AEF5755360, 16 bytes long.
 Data: <P&#194;s&#245;&#174;           > 50 C2 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AEF573C250, 40 bytes long.
 Data: <`Su&#245;&#174;   &#240;&#150;Y&#247;&#174;   > 60 53 75 F5 AE 01 00 00 F0 96 59 F7 AE 01 00 00 
{259} normal block at 0x000001AEF57551D0, 16 bytes long.
 Data: <p]u&#245;&#174;           > 70 5D 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AEF5754AA0, 16 bytes long.
 Data: <H]u&#245;&#174;           > 48 5D 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AEF57507A0, 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 0x000001AEF57556D0, 16 bytes long.
 Data: < ]u&#245;&#174;           > 20 5D 75 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AEF5755D20, 992 bytes long.
 Data: <&#208;Vu&#245;&#174;   &#160; u&#245;&#174;   > D0 56 75 F5 AE 01 00 00 A0 07 75 F5 AE 01 00 00 
{91} normal block at 0x000001AEF5750CE0, 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 0x000001AEF574D690, 16 bytes long.
 Data: <&#192;&#225;s&#245;&#174;           > C0 E1 73 F5 AE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001AEF573E1C0, 40 bytes long.
 Data: < &#214;t&#245;&#174;   &#224; u&#245;&#174;   > 90 D6 74 F5 AE 01 00 00 E0 0C 75 F5 AE 01 00 00 
{68} normal block at 0x000001AEF574DD20, 16 bytes long.
 Data: < &#234; K&#246;           > 80 EA 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AEF574DB40, 16 bytes long.
 Data: <@&#233; K&#246;           > 40 E9 20 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AEF574DBE0, 16 bytes long.
 Data: <&#248;W K&#246;           > F8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AEF574DA00, 16 bytes long.
 Data: <&#216;W K&#246;           > D8 57 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AEF574D280, 16 bytes long.
 Data: <P  K&#246;           > 50 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AEF574D780, 16 bytes long.
 Data: <0  K&#246;           > 30 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AEF574D140, 16 bytes long.
 Data: <&#224;  K&#246;           > E0 02 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AEF574D640, 16 bytes long.
 Data: <   K&#246;           > 10 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AEF574D460, 16 bytes long.
 Data: <p  K&#246;           > 70 04 1D 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AEF574D960, 16 bytes long.
 Data: < &#192; K&#246;           > 18 C0 1B 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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