Task 38600151

Name PTP1B_A19_A07_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND3740_0
Workunit 31554925
Created 9 Apr 2026, 0:40:21 UTC
Sent 9 Apr 2026, 0:40:27 UTC
Report deadline 14 Apr 2026, 0:40:27 UTC
Received 9 Apr 2026, 6:55:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648012
Run time 3 hours 4 min 47 sec
CPU time 3 hours 4 min 47 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 602.65 MB
Peak swap size 9.74 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:52:59 (40180): wrapper (7.9.26016): starting
20:52:59 (40180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A07_0.pdb
QB_A19_A07_0.xml
QB_A19_A07.inpcrd
QB_A19_A07_input.yaml
QB_A19_A07.pdb
QB_A19_A07.prmtop
QB_A19_A07_sys.xml
run.bat
run.sh
20:53:00 (40180): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:53:00 (40180): 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
23:55:04 (40180): C:/Windows/system32/cmd.exe exited; CPU time 11087.390625
23:55:04 (40180): 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: 195938051 bytes.
Dumping objects ->
{3835428} normal block at 0x000001B68A2C5FD0, 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 0x000001B68A2C5EF0, 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 0x000001B68A2C6120, 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 0x000001B68A2C60B0, 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 0x000001B68A2C6430, 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 0x000001B68C0C7230, 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 0x000001B68A2BD060, 8 bytes long.
 Data: <  (&#138;&#182;   > 00 00 28 8A B6 01 00 00 
{3833957} normal block at 0x000001B68A2BDBA0, 8 bytes long.
 Data: <&#192;E &#140;&#182;   > C0 45 12 8C B6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B68A2B1250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B68A2B2310, 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 0x000001B68A2C5050, 16 bytes long.
 Data: <8],&#138;&#182;           > 38 5D 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B68A2C53C0, 16 bytes long.
 Data: < ],&#138;&#182;           > 10 5D 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B68A2C0D30, 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 0x000001B68A2C46A0, 16 bytes long.
 Data: <&#232;\,&#138;&#182;           > E8 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B68A2C4BA0, 16 bytes long.
 Data: <&#192;\,&#138;&#182;           > C0 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B68A2C50F0, 16 bytes long.
 Data: < \,&#138;&#182;           > 98 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B68A2C47E0, 16 bytes long.
 Data: <p\,&#138;&#182;           > 70 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B68A2C6510, 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 0x000001B68A2C55A0, 16 bytes long.
 Data: <  +&#138;&#182;           > 18 07 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B68A2C0B50, 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 0x000001B68A2C5370, 16 bytes long.
 Data: <&#240; +&#138;&#182;           > F0 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B68A2C4E20, 16 bytes long.
 Data: <&#200; +&#138;&#182;           > C8 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B68A2C4DD0, 16 bytes long.
 Data: <&#160; +&#138;&#182;           > A0 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B68A2C4F10, 16 bytes long.
 Data: <x +&#138;&#182;           > 78 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B68A2C4D30, 16 bytes long.
 Data: <P +&#138;&#182;           > 50 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B68A2C4C40, 16 bytes long.
 Data: <( +&#138;&#182;           > 28 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B68A2C1030, 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 0x000001B68A2C5320, 16 bytes long.
 Data: <  +&#138;&#182;           > 00 06 2B 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B68A2B0600, 320 bytes long.
 Data: < S,&#138;&#182;   0 ,&#138;&#182;   > 20 53 2C 8A B6 01 00 00 30 10 2C 8A B6 01 00 00 
{274} normal block at 0x000001B68A2C4B50, 16 bytes long.
 Data: <P\,&#138;&#182;           > 50 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B68A2C4E70, 16 bytes long.
 Data: <(\,&#138;&#182;           > 28 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B68A2C1090, 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 0x000001B68A2C52D0, 16 bytes long.
 Data: < \,&#138;&#182;           > 00 5C 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B68A2C0970, 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 0x000001B68A2C4BF0, 16 bytes long.
 Data: <H[,&#138;&#182;           > 48 5B 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B68A2C4EC0, 16 bytes long.
 Data: < [,&#138;&#182;           > 20 5B 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B68A2C4740, 16 bytes long.
 Data: <&#248;Z,&#138;&#182;           > F8 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B68A2C4650, 16 bytes long.
 Data: <&#208;Z,&#138;&#182;           > D0 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B68A2C4830, 16 bytes long.
 Data: <&#168;Z,&#138;&#182;           > A8 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B68A2C4CE0, 16 bytes long.
 Data: < Z,&#138;&#182;           > 80 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B68A2C4FB0, 16 bytes long.
 Data: <0&#210;*&#138;&#182;           > 30 D2 2A 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B68A2AD230, 40 bytes long.
 Data: <&#176;O,&#138;&#182;   0r &#140;&#182;   > B0 4F 2C 8A B6 01 00 00 30 72 0C 8C B6 01 00 00 
{260} normal block at 0x000001B68A2C4B00, 16 bytes long.
 Data: <`Z,&#138;&#182;           > 60 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B68A2C4D80, 16 bytes long.
 Data: <8Z,&#138;&#182;           > 38 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B68A2C0CD0, 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 0x000001B68A2C46F0, 16 bytes long.
 Data: < Z,&#138;&#182;           > 10 5A 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B68A2C5A10, 992 bytes long.
 Data: <&#240;F,&#138;&#182;   &#208; ,&#138;&#182;   > F0 46 2C 8A B6 01 00 00 D0 0C 2C 8A B6 01 00 00 
{92} normal block at 0x000001B68A2C0A30, 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 0x000001B68A2BD650, 16 bytes long.
 Data: <0 ,&#138;&#182;           > 30 06 2C 8A B6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001B68A2C0630, 40 bytes long.
 Data: <P&#214;+&#138;&#182;   0 ,&#138;&#182;   > 50 D6 2B 8A B6 01 00 00 30 0A 2C 8A B6 01 00 00 
{69} normal block at 0x000001B68A2BCED0, 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 0x000001B68A2BD920, 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 0x000001B68A2BDE20, 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 0x000001B68A2BDD80, 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 0x000001B68A2BD5B0, 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 0x000001B68A2BDD30, 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 0x000001B68A2BCFC0, 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 0x000001B68A2BDBF0, 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 0x000001B68A2BD470, 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 0x000001B68A2BD8D0, 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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