Task 38600801

Name PTP1B_A13_A03_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND9126_1
Workunit 31555452
Created 9 Apr 2026, 7:24:22 UTC
Sent 9 Apr 2026, 7:24:46 UTC
Report deadline 14 Apr 2026, 7:24:46 UTC
Received 9 Apr 2026, 9:33:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648120
Run time 2 hours 8 min 35 sec
CPU time 2 hours 9 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 48,747.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 614.29 MB
Peak swap size 12.86 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:25:30 (39536): wrapper (7.9.26016): starting
09:25:30 (39536): 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
09:25:31 (39536): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:25:31 (39536): 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
11:32:52 (39536): C:/Windows/system32/cmd.exe exited; CPU time 7763.218750
11:32:52 (39536): 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: 156117009 bytes.
Dumping objects ->
{3835616} normal block at 0x0000017E46CD0FA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000017E46CD1710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x0000017E451207B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835583} normal block at 0x0000017E451206D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000017E45120660, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835541} normal block at 0x0000017E46DB6A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x0000017E46DCEE80, 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) : {3835527} normal block at 0x0000017E4511D160, 8 bytes long.
 Data: <   E~   > 00 00 0A 45 7E 01 00 00 
{3834719} normal block at 0x0000017E46DCEFE0, 102 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 0x0000017E4511D430, 8 bytes long.
 Data: <&#192;&#215; E~   > C0 D7 10 45 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017E45110CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017E45112120, 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 0x0000017E45125C60, 16 bytes long.
 Data: <xg E~           > 78 67 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017E45125BC0, 16 bytes long.
 Data: <Pg E~           > 50 67 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017E45121560, 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 0x0000017E451259E0, 16 bytes long.
 Data: <(g E~           > 28 67 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017E45125990, 16 bytes long.
 Data: < g E~           > 00 67 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017E451258F0, 16 bytes long.
 Data: <&#216;f E~           > D8 66 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017E451258A0, 16 bytes long.
 Data: <&#176;f E~           > B0 66 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017E45120740, 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 0x0000017E45125850, 16 bytes long.
 Data: <&#248;  E~           > F8 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017E45121680, 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 0x0000017E45125760, 16 bytes long.
 Data: <&#208;  E~           > D0 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017E45125B70, 16 bytes long.
 Data: <&#168;  E~           > A8 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017E45125580, 16 bytes long.
 Data: <   E~           > 80 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017E45125DF0, 16 bytes long.
 Data: <X  E~           > 58 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017E45125530, 16 bytes long.
 Data: <0  E~           > 30 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017E45125620, 16 bytes long.
 Data: <   E~           > 08 07 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017E451210E0, 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 0x0000017E45125710, 16 bytes long.
 Data: <&#224;  E~           > E0 06 11 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017E451106E0, 320 bytes long.
 Data: < W E~   &#224;  E~   > 10 57 12 45 7E 01 00 00 E0 10 12 45 7E 01 00 00 
{276} normal block at 0x0000017E45125B20, 16 bytes long.
 Data: < f E~           > 90 66 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017E45126390, 16 bytes long.
 Data: <hf E~           > 68 66 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017E45120B40, 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 0x0000017E45126340, 16 bytes long.
 Data: <@f E~           > 40 66 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017E45121500, 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 0x0000017E451257B0, 16 bytes long.
 Data: < e E~           > 88 65 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017E45125800, 16 bytes long.
 Data: <`e E~           > 60 65 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017E451262F0, 16 bytes long.
 Data: <8e E~           > 38 65 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017E45126250, 16 bytes long.
 Data: < e E~           > 10 65 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017E45126070, 16 bytes long.
 Data: <&#232;d E~           > E8 64 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017E451262A0, 16 bytes long.
 Data: <&#192;d E~           > C0 64 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017E45125670, 16 bytes long.
 Data: <&#224;	 E~           > E0 09 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017E451209E0, 40 bytes long.
 Data: <pV E~   @j&#219;F~   > 70 56 12 45 7E 01 00 00 40 6A DB 46 7E 01 00 00 
{262} normal block at 0x0000017E451254E0, 16 bytes long.
 Data: <&#160;d E~           > A0 64 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017E45126200, 16 bytes long.
 Data: <xd E~           > 78 64 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017E45121200, 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 0x0000017E451263E0, 16 bytes long.
 Data: <Pd E~           > 50 64 12 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017E45126450, 992 bytes long.
 Data: <&#224;c E~      E~   > E0 63 12 45 7E 01 00 00 00 12 12 45 7E 01 00 00 
{94} normal block at 0x0000017E45121080, 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 0x0000017E4511D520, 16 bytes long.
 Data: <&#176;&#223; E~           > B0 DF 10 45 7E 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000017E4510DFB0, 40 bytes long.
 Data: < &#213; E~      E~   > 20 D5 11 45 7E 01 00 00 80 10 12 45 7E 01 00 00 
{71} normal block at 0x0000017E4511DAC0, 16 bytes long.
 Data: < &#234;X&#217;&#246;           > 80 EA 58 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017E4511D200, 16 bytes long.
 Data: <@&#233;X&#217;&#246;           > 40 E9 58 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017E4511DDE0, 16 bytes long.
 Data: <&#248;WU&#217;&#246;           > F8 57 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017E4511D840, 16 bytes long.
 Data: <&#216;WU&#217;&#246;           > D8 57 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017E4511E010, 16 bytes long.
 Data: <P U&#217;&#246;           > 50 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017E4511DBB0, 16 bytes long.
 Data: <0 U&#217;&#246;           > 30 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017E4511DA70, 16 bytes long.
 Data: <&#224; U&#217;&#246;           > E0 02 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017E4511DA20, 16 bytes long.
 Data: <  U&#217;&#246;           > 10 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017E4511D930, 16 bytes long.
 Data: <p U&#217;&#246;           > 70 04 55 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017E4511D6B0, 16 bytes long.
 Data: < &#192;S&#217;&#246;           > 18 C0 53 D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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