Task 38607583

Name PTP1B_A12_A03_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND5887_0
Workunit 31561046
Created 14 Apr 2026, 11:51:51 UTC
Sent 14 Apr 2026, 11:52:04 UTC
Report deadline 19 Apr 2026, 11:52:04 UTC
Received 15 Apr 2026, 13:34:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 4 hours 22 min 34 sec
CPU time 3 hours 58 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 653.70 MB
Peak swap size 12.91 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:57:23 (31056): wrapper (7.9.26016): starting
10:57:23 (31056): 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
10:57:24 (31056): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:57:24 (31056): 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:\Boinc\005\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:\Boinc\005\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
15:19:24 (31056): C:/Windows/system32/cmd.exe exited; CPU time 14334.656250
15:19:24 (31056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 488663575 bytes.
Dumping objects ->
{3835554} normal block at 0x000002336CF90230, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x000002336EDF0F50, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000002336EDF1FD0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x000002336EDF1550, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x000002336EDF0D70, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x000002336CF901C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x000002336CFFA870, 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) : {3835465} normal block at 0x000002336CF8D8B0, 8 bytes long.
 Data: <  &#241;l3   > 00 00 F1 6C 33 02 00 00 
{3834689} normal block at 0x000002336CFFA530, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002336CF8D6D0, 8 bytes long.
 Data: < &#215;&#247;l3   > 80 D7 F7 6C 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002336CF812C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002336CF81960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002336CF96130, 16 bytes long.
 Data: < f&#249;l3           > 08 66 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002336CF95EB0, 16 bytes long.
 Data: <&#224;e&#249;l3           > E0 65 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002336CF90A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002336CF95E10, 16 bytes long.
 Data: <&#184;e&#249;l3           > B8 65 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002336CF95460, 16 bytes long.
 Data: < e&#249;l3           > 90 65 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002336CF95730, 16 bytes long.
 Data: <he&#249;l3           > 68 65 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002336CF95BE0, 16 bytes long.
 Data: <@e&#249;l3           > 40 65 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002336CF904D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002336CF95DC0, 16 bytes long.
 Data: <h&#238;&#247;l3           > 68 EE F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002336CF90D90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002336CF95640, 16 bytes long.
 Data: <@&#238;&#247;l3           > 40 EE F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002336CF95410, 16 bytes long.
 Data: < &#238;&#247;l3           > 18 EE F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002336CF95AA0, 16 bytes long.
 Data: <&#240;&#237;&#247;l3           > F0 ED F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002336CF960E0, 16 bytes long.
 Data: <&#200;&#237;&#247;l3           > C8 ED F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002336CF961D0, 16 bytes long.
 Data: <&#160;&#237;&#247;l3           > A0 ED F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002336CF956E0, 16 bytes long.
 Data: <x&#237;&#247;l3           > 78 ED F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002336CF90CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002336CF95690, 16 bytes long.
 Data: <P&#237;&#247;l3           > 50 ED F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002336CF7ED50, 320 bytes long.
 Data: < V&#249;l3   &#208; &#249;l3   > 90 56 F9 6C 33 02 00 00 D0 0C F9 6C 33 02 00 00 
{276} normal block at 0x000002336CF95C80, 16 bytes long.
 Data: < e&#249;l3           > 20 65 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002336CF95B90, 16 bytes long.
 Data: <&#248;d&#249;l3           > F8 64 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002336CF910F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002336CF95B40, 16 bytes long.
 Data: <&#208;d&#249;l3           > D0 64 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002336CF90D30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002336CF95370, 16 bytes long.
 Data: < d&#249;l3           > 18 64 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002336CF95D70, 16 bytes long.
 Data: <&#240;c&#249;l3           > F0 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002336CF95FF0, 16 bytes long.
 Data: <&#200;c&#249;l3           > C8 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002336CF95A00, 16 bytes long.
 Data: <&#160;c&#249;l3           > A0 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002336CF95F00, 16 bytes long.
 Data: <xc&#249;l3           > 78 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002336CF95960, 16 bytes long.
 Data: <Pc&#249;l3           > 50 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002336CF95320, 16 bytes long.
 Data: <  &#249;l3           > 20 06 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002336CF90620, 40 bytes long.
 Data: < S&#249;l3   &#192; &#249;l3   > 20 53 F9 6C 33 02 00 00 C0 01 F9 6C 33 02 00 00 
{262} normal block at 0x000002336CF953C0, 16 bytes long.
 Data: <0c&#249;l3           > 30 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002336CF95AF0, 16 bytes long.
 Data: < c&#249;l3           > 08 63 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002336CF91510, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002336CF95910, 16 bytes long.
 Data: <&#224;b&#249;l3           > E0 62 F9 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002336CF962E0, 992 bytes long.
 Data: < Y&#249;l3     &#249;l3   > 10 59 F9 6C 33 02 00 00 10 15 F9 6C 33 02 00 00 
{94} normal block at 0x000002336CF91030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002336CF8D040, 16 bytes long.
 Data: < &#193;&#247;l3           > 20 C1 F7 6C 33 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002336CF7C120, 40 bytes long.
 Data: <@&#208;&#248;l3   0 &#249;l3   > 40 D0 F8 6C 33 02 00 00 30 10 F9 6C 33 02 00 00 
{71} normal block at 0x000002336CF8D590, 16 bytes long.
 Data: < &#234;&#173;&#229;&#246;           > 80 EA AD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002336CF8DBD0, 16 bytes long.
 Data: <@&#233;&#173;&#229;&#246;           > 40 E9 AD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002336CF8DF90, 16 bytes long.
 Data: <&#248;W&#170;&#229;&#246;           > F8 57 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002336CF8D950, 16 bytes long.
 Data: <&#216;W&#170;&#229;&#246;           > D8 57 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002336CF8D270, 16 bytes long.
 Data: <P &#170;&#229;&#246;           > 50 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002336CF8D810, 16 bytes long.
 Data: <0 &#170;&#229;&#246;           > 30 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002336CF8DB30, 16 bytes long.
 Data: <&#224; &#170;&#229;&#246;           > E0 02 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002336CF8D680, 16 bytes long.
 Data: <  &#170;&#229;&#246;           > 10 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002336CF8D220, 16 bytes long.
 Data: <p &#170;&#229;&#246;           > 70 04 AA E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002336CF8D540, 16 bytes long.
 Data: < &#192;&#168;&#229;&#246;           > 18 C0 A8 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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