Task 38602704

Name PTP1B_A01_A23_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND6003_0
Workunit 31557065
Created 10 Apr 2026, 5:47:28 UTC
Sent 10 Apr 2026, 5:47:32 UTC
Report deadline 15 Apr 2026, 5:47:32 UTC
Received 10 Apr 2026, 17:14:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 15 min 57 sec
CPU time 4 hours 54 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 584.76 MB
Peak swap size 12.81 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:57:48 (1716): wrapper (7.9.26016): starting
06:57:48 (1716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
06:57:50 (1716): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:57:50 (1716): 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
12:12:54 (1716): C:/Windows/system32/cmd.exe exited; CPU time 17662.671875
12:12:54 (1716): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 234385721 bytes.
Dumping objects ->
{3835564} normal block at 0x000001574CCF4A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001574CCF4900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001574CCF4D60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x000001574CCF49E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001574CCF4CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x000001574E9B6E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001574CCDEB10, 235 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) : {3835475} normal block at 0x000001574CCECDE0, 8 bytes long.
 Data: <   MW   > 00 00 1F 4D 57 01 00 00 
{3834699} normal block at 0x000001574CCDEC40, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001574CCECF70, 8 bytes long.
 Data: < '&#164;NW   > 10 27 A4 4E 57 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001574CCE1910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001574CCDDAB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001574CCF57C0, 16 bytes long.
 Data: <Hf&#207;LW           > 48 66 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001574CCF6030, 16 bytes long.
 Data: < f&#207;LW           > 20 66 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001574CCF0570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001574CCF6260, 16 bytes long.
 Data: <&#248;e&#207;LW           > F8 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001574CCF5770, 16 bytes long.
 Data: <&#208;e&#207;LW           > D0 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001574CCF5A90, 16 bytes long.
 Data: <&#168;e&#207;LW           > A8 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001574CCF5E00, 16 bytes long.
 Data: < e&#207;LW           > 80 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001574CCDF880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001574CCF5A40, 16 bytes long.
 Data: <&#248;&#250;&#206;LW           > F8 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001574CCEFC70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001574CCF6170, 16 bytes long.
 Data: <&#208;&#250;&#206;LW           > D0 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001574CCF6120, 16 bytes long.
 Data: <&#168;&#250;&#206;LW           > A8 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001574CCF5720, 16 bytes long.
 Data: < &#250;&#206;LW           > 80 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001574CCF59F0, 16 bytes long.
 Data: <X&#250;&#206;LW           > 58 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001574CCF5FE0, 16 bytes long.
 Data: <0&#250;&#206;LW           > 30 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001574CCF59A0, 16 bytes long.
 Data: < &#250;&#206;LW           > 08 FA CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001574CCF04B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001574CCF5E50, 16 bytes long.
 Data: <&#224;&#249;&#206;LW           > E0 F9 CE 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001574CCEF9E0, 320 bytes long.
 Data: <P^&#207;LW   &#176; &#207;LW   > 50 5E CF 4C 57 01 00 00 B0 04 CF 4C 57 01 00 00 
{271} normal block at 0x000001574CCF5F90, 16 bytes long.
 Data: <`e&#207;LW           > 60 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001574CCF5810, 16 bytes long.
 Data: <8e&#207;LW           > 38 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001574CCF03F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001574CCF5400, 16 bytes long.
 Data: < e&#207;LW           > 10 65 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001574CCF0450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001574CCF6210, 16 bytes long.
 Data: <Xd&#207;LW           > 58 64 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001574CCF5D10, 16 bytes long.
 Data: <0d&#207;LW           > 30 64 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001574CCF5680, 16 bytes long.
 Data: < d&#207;LW           > 08 64 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001574CCF5DB0, 16 bytes long.
 Data: <&#224;c&#207;LW           > E0 63 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001574CCF5C70, 16 bytes long.
 Data: <&#184;c&#207;LW           > B8 63 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001574CCF5590, 16 bytes long.
 Data: < c&#207;LW           > 90 63 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001574CCF5D60, 16 bytes long.
 Data: <0&#223;&#205;LW           > 30 DF CD 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001574CCDDF30, 40 bytes long.
 Data: <`]&#207;LW    n&#155;NW   > 60 5D CF 4C 57 01 00 00 00 6E 9B 4E 57 01 00 00 
{257} normal block at 0x000001574CCF58B0, 16 bytes long.
 Data: <pc&#207;LW           > 70 63 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001574CCF60D0, 16 bytes long.
 Data: <Hc&#207;LW           > 48 63 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001574CCF0870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001574CCF5F40, 16 bytes long.
 Data: < c&#207;LW           > 20 63 CF 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001574CCF6320, 992 bytes long.
 Data: <@_&#207;LW   p &#207;LW   > 40 5F CF 4C 57 01 00 00 70 08 CF 4C 57 01 00 00 
{89} normal block at 0x000001574CCF09F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001574CCEC7A0, 16 bytes long.
 Data: <&#192;&#195;&#205;LW           > C0 C3 CD 4C 57 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001574CCDC3C0, 40 bytes long.
 Data: <&#160;&#199;&#206;LW   &#240;	&#207;LW   > A0 C7 CE 4C 57 01 00 00 F0 09 CF 4C 57 01 00 00 
{66} normal block at 0x000001574CCECED0, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001574CCECD90, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001574CCED420, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001574CCED330, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001574CCED2E0, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001574CCECAC0, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001574CCECB60, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001574CCED290, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001574CCECD40, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001574CCECE30, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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