Task 38598108

Name PTP1B_A14_A04_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND0398_3
Workunit 31553612
Created 8 Apr 2026, 9:01:47 UTC
Sent 8 Apr 2026, 9:04:32 UTC
Report deadline 13 Apr 2026, 9:04:32 UTC
Received 9 Apr 2026, 4:33:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 30 min 5 sec
CPU time 3 hours 30 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.85 MB
Peak swap size 6.78 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:05:30 (27320): wrapper (7.9.26016): starting
03:05:30 (27320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
03:05:31 (27320): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:05:31 (27320): 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\1\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\1\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
06:33:28 (27320): C:/Windows/system32/cmd.exe exited; CPU time 12605.093750
06:33:28 (27320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 244096473 bytes.
Dumping objects ->
{3835260} normal block at 0x0000029F02D06690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000029F02D06620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000029F02D07030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x0000029F02D06540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000029F02D06AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000029F0495CA50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000029F02D3A840, 141 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) : {3835171} normal block at 0x0000029F02CD80E0, 8 bytes long.
 Data: <  &#202; &#159;   > 00 00 CA 02 9F 02 00 00 
{3834557} normal block at 0x0000029F02D3A430, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000029F02CD8310, 8 bytes long.
 Data: <@P&#164; &#159;   > 40 50 A4 04 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029F02CDE400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029F02CC6380, 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 0x0000029F02CE3260, 16 bytes long.
 Data: < C&#206; &#159;           > 08 43 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029F02CE3B20, 16 bytes long.
 Data: <&#224;B&#206; &#159;           > E0 42 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029F02CDD780, 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 0x0000029F02CE31C0, 16 bytes long.
 Data: <&#184;B&#206; &#159;           > B8 42 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029F02CE3A80, 16 bytes long.
 Data: < B&#206; &#159;           > 90 42 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029F02CE3990, 16 bytes long.
 Data: <hB&#206; &#159;           > 68 42 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029F02CE3940, 16 bytes long.
 Data: <@B&#206; &#159;           > 40 42 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029F02CDED90, 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 0x0000029F02CE3800, 16 bytes long.
 Data: <h&#195;&#204; &#159;           > 68 C3 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029F02CDCA60, 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 0x0000029F02CE2F90, 16 bytes long.
 Data: <@&#195;&#204; &#159;           > 40 C3 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029F02CE30D0, 16 bytes long.
 Data: < &#195;&#204; &#159;           > 18 C3 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029F02CE2D60, 16 bytes long.
 Data: <&#240;&#194;&#204; &#159;           > F0 C2 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029F02CE3120, 16 bytes long.
 Data: <&#200;&#194;&#204; &#159;           > C8 C2 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029F02CE37B0, 16 bytes long.
 Data: <&#160;&#194;&#204; &#159;           > A0 C2 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029F02CE3760, 16 bytes long.
 Data: <x&#194;&#204; &#159;           > 78 C2 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029F02CDD840, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000029F02CE38F0, 16 bytes long.
 Data: <P&#194;&#204; &#159;           > 50 C2 CC 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029F02CCC250, 320 bytes long.
 Data: <&#240;8&#206; &#159;   @&#216;&#205; &#159;   > F0 38 CE 02 9F 02 00 00 40 D8 CD 02 9F 02 00 00 
{274} normal block at 0x0000029F02CE33A0, 16 bytes long.
 Data: < B&#206; &#159;           > 20 42 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029F02CE3710, 16 bytes long.
 Data: <&#248;A&#206; &#159;           > F8 41 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029F02CDCF40, 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 0x0000029F02CE3620, 16 bytes long.
 Data: <&#208;A&#206; &#159;           > D0 41 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029F02CDCE20, 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 0x0000029F02CE3A30, 16 bytes long.
 Data: < A&#206; &#159;           > 18 41 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029F02CE3080, 16 bytes long.
 Data: <&#240;@&#206; &#159;           > F0 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029F02CE2CC0, 16 bytes long.
 Data: <&#200;@&#206; &#159;           > C8 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029F02CE36C0, 16 bytes long.
 Data: <&#160;@&#206; &#159;           > A0 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029F02CE3AD0, 16 bytes long.
 Data: <x@&#206; &#159;           > 78 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029F02CE3210, 16 bytes long.
 Data: <P@&#206; &#159;           > 50 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029F02CE3350, 16 bytes long.
 Data: < &#234;&#205; &#159;           > 80 EA CD 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029F02CDEA80, 40 bytes long.
 Data: <P3&#206; &#159;   P&#202;&#149; &#159;   > 50 33 CE 02 9F 02 00 00 50 CA 95 04 9F 02 00 00 
{260} normal block at 0x0000029F02CE3440, 16 bytes long.
 Data: <0@&#206; &#159;           > 30 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029F02CE2C70, 16 bytes long.
 Data: < @&#206; &#159;           > 08 40 CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029F02CDD360, 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 0x0000029F02CE32B0, 16 bytes long.
 Data: <&#224;?&#206; &#159;           > E0 3F CE 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029F02CE3FE0, 992 bytes long.
 Data: <&#176;2&#206; &#159;   `&#211;&#205; &#159;   > B0 32 CE 02 9F 02 00 00 60 D3 CD 02 9F 02 00 00 
{92} normal block at 0x0000029F02CDCD60, 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 0x0000029F02CD8090, 16 bytes long.
 Data: <&#208;&#235;&#205; &#159;           > D0 EB CD 02 9F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000029F02CDEBD0, 40 bytes long.
 Data: <  &#205; &#159;   `&#205;&#205; &#159;   > 90 80 CD 02 9F 02 00 00 60 CD CD 02 9F 02 00 00 
{69} normal block at 0x0000029F02CD8810, 16 bytes long.
 Data: < &#234; k&#247;           > 80 EA 05 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029F02CD7F50, 16 bytes long.
 Data: <@&#233; k&#247;           > 40 E9 05 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029F02CD7E10, 16 bytes long.
 Data: <&#248;W k&#247;           > F8 57 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029F02CD86D0, 16 bytes long.
 Data: <&#216;W k&#247;           > D8 57 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029F02CD7FF0, 16 bytes long.
 Data: <P  k&#247;           > 50 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029F02CD8720, 16 bytes long.
 Data: <0  k&#247;           > 30 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029F02CD7D70, 16 bytes long.
 Data: <&#224;  k&#247;           > E0 02 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029F02CD7D20, 16 bytes long.
 Data: <   k&#247;           > 10 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029F02CD8040, 16 bytes long.
 Data: <p  k&#247;           > 70 04 02 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029F02CD7CD0, 16 bytes long.
 Data: < &#192; k&#247;           > 18 C0 00 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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