Task 38602127

Name PTP1B_A10_A09_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND4202_1
Workunit 31556458
Created 9 Apr 2026, 21:43:36 UTC
Sent 9 Apr 2026, 21:43:45 UTC
Report deadline 14 Apr 2026, 21:43:45 UTC
Received 10 Apr 2026, 4:17:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 35 min 54 sec
CPU time 3 hours 35 min 54 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 577.98 MB
Peak swap size 6.76 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:42:24 (8940): wrapper (7.9.26016): starting
02:42:24 (8940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
02:42:25 (8940): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:42:25 (8940): 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\3\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\3\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
06:17:20 (8940): C:/Windows/system32/cmd.exe exited; CPU time 12954.750000
06:17:20 (8940): 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: 246582041 bytes.
Dumping objects ->
{3835260} normal block at 0x000001F4F88A8530, 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 0x000001F4F88A7B90, 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 0x000001F4F88A7C70, 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 0x000001F4F88A8060, 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 0x000001F4F88A7CE0, 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 0x000001F4FA4DDBD0, 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 0x000001F4FA4D40D0, 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 0x000001F4F8879B90, 8 bytes long.
 Data: <  &#133;&#248;&#244;   > 00 00 85 F8 F4 01 00 00 
{3834557} normal block at 0x000001F4FA4D4820, 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 0x000001F4F8879690, 8 bytes long.
 Data: < u\&#250;&#244;   > 10 75 5C FA F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F4F8883640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F4F8866500, 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 0x000001F4F8884A90, 16 bytes long.
 Data: <xX &#248;&#244;           > 78 58 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4F8884BD0, 16 bytes long.
 Data: <PX &#248;&#244;           > 50 58 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4F8880DB0, 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 0x000001F4F8885210, 16 bytes long.
 Data: <(X &#248;&#244;           > 28 58 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4F8884950, 16 bytes long.
 Data: < X &#248;&#244;           > 00 58 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4F8884900, 16 bytes long.
 Data: <&#216;W &#248;&#244;           > D8 57 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4F88850D0, 16 bytes long.
 Data: <&#176;W &#248;&#244;           > B0 57 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4F887ECD0, 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 0x000001F4F88853A0, 16 bytes long.
 Data: < d&#134;&#248;&#244;           > 98 64 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4F8880810, 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 0x000001F4F88848B0, 16 bytes long.
 Data: <pd&#134;&#248;&#244;           > 70 64 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4F88851C0, 16 bytes long.
 Data: <Hd&#134;&#248;&#244;           > 48 64 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4F88849A0, 16 bytes long.
 Data: < d&#134;&#248;&#244;           > 20 64 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4F88854E0, 16 bytes long.
 Data: <&#248;c&#134;&#248;&#244;           > F8 63 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4F8884810, 16 bytes long.
 Data: <&#208;c&#134;&#248;&#244;           > D0 63 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4F8884770, 16 bytes long.
 Data: <&#168;c&#134;&#248;&#244;           > A8 63 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4F88801B0, 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 0x000001F4F8884CC0, 16 bytes long.
 Data: < c&#134;&#248;&#244;           > 80 63 86 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4F8866380, 320 bytes long.
 Data: <&#192;L &#248;&#244;   &#176;  &#248;&#244;   > C0 4C 88 F8 F4 01 00 00 B0 01 88 F8 F4 01 00 00 
{274} normal block at 0x000001F4F8885300, 16 bytes long.
 Data: < W &#248;&#244;           > 90 57 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4F8884E00, 16 bytes long.
 Data: <hW &#248;&#244;           > 68 57 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F4F887FFD0, 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 0x000001F4F8884B80, 16 bytes long.
 Data: <@W &#248;&#244;           > 40 57 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4F8880150, 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 0x000001F4F8884A40, 16 bytes long.
 Data: < V &#248;&#244;           > 88 56 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4F8884860, 16 bytes long.
 Data: <`V &#248;&#244;           > 60 56 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4F8884C70, 16 bytes long.
 Data: <8V &#248;&#244;           > 38 56 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F4F8884EF0, 16 bytes long.
 Data: < V &#248;&#244;           > 10 56 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4F8884B30, 16 bytes long.
 Data: <&#232;U &#248;&#244;           > E8 55 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4F8884DB0, 16 bytes long.
 Data: <&#192;U &#248;&#244;           > C0 55 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4F8885490, 16 bytes long.
 Data: <&#176;&#237;&#135;&#248;&#244;           > B0 ED 87 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4F887EDB0, 40 bytes long.
 Data: < T &#248;&#244;   &#208;&#219;M&#250;&#244;   > 90 54 88 F8 F4 01 00 00 D0 DB 4D FA F4 01 00 00 
{260} normal block at 0x000001F4F8884720, 16 bytes long.
 Data: <&#160;U &#248;&#244;           > A0 55 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4F88853F0, 16 bytes long.
 Data: <xU &#248;&#244;           > 78 55 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F4F8880450, 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 0x000001F4F88847C0, 16 bytes long.
 Data: <PU &#248;&#244;           > 50 55 88 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F4F8885550, 992 bytes long.
 Data: <&#192;G &#248;&#244;   P  &#248;&#244;   > C0 47 88 F8 F4 01 00 00 50 04 88 F8 F4 01 00 00 
{92} normal block at 0x000001F4F8880270, 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 0x000001F4F88795F0, 16 bytes long.
 Data: < &#238;&#135;&#248;&#244;           > 90 EE 87 F8 F4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F4F887EE90, 40 bytes long.
 Data: <&#240;&#149;&#135;&#248;&#244;   p  &#248;&#244;   > F0 95 87 F8 F4 01 00 00 70 02 88 F8 F4 01 00 00 
{69} normal block at 0x000001F4F8879820, 16 bytes long.
 Data: < &#234;6&#175;&#246;           > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4F8879960, 16 bytes long.
 Data: <@&#233;6&#175;&#246;           > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4F88795A0, 16 bytes long.
 Data: <&#248;W3&#175;&#246;           > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4F8879550, 16 bytes long.
 Data: <&#216;W3&#175;&#246;           > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4F887A4A0, 16 bytes long.
 Data: <P 3&#175;&#246;           > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4F887A400, 16 bytes long.
 Data: <0 3&#175;&#246;           > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4F88797D0, 16 bytes long.
 Data: <&#224; 3&#175;&#246;           > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4F887A360, 16 bytes long.
 Data: <  3&#175;&#246;           > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4F8879640, 16 bytes long.
 Data: <p 3&#175;&#246;           > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F4F8879780, 16 bytes long.
 Data: < &#192;1&#175;&#246;           > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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