Task 38598086

Name PTP1B_A11_A19_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND1637_2
Workunit 31553566
Created 8 Apr 2026, 8:55:52 UTC
Sent 8 Apr 2026, 9:13:24 UTC
Report deadline 13 Apr 2026, 9:13:24 UTC
Received 8 Apr 2026, 17:17:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 26 min 10 sec
CPU time 2 hours 26 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 624.94 MB
Peak swap size 19.01 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:11:32 (47704): wrapper (7.9.26016): starting
17:11:32 (47704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A19_0.pdb
QB_A11_A19_0.xml
QB_A11_A19.inpcrd
QB_A11_A19_input.yaml
QB_A11_A19.pdb
QB_A11_A19.prmtop
QB_A11_A19_sys.xml
run.bat
run.sh
17:11:33 (47704): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:33 (47704): 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
19:17:28 (47704): C:/Windows/system32/cmd.exe exited; CPU time 8770.203125
19:17:28 (47704): 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: 119594955 bytes.
Dumping objects ->
{3835246} normal block at 0x00000275635AD0B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000027563586C00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000027563586B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x0000027563586960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000275635869D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x000002756544B2D0, 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) : {3835158} normal block at 0x000002756357E9F0, 8 bytes long.
 Data: <  &#200;cu   > 00 00 C8 63 75 02 00 00 
{3833955} normal block at 0x000002756357EFE0, 8 bytes long.
 Data: <&#192;&#227;Vcu   > C0 E3 56 63 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027563571100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027563572450, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000027563587C50, 16 bytes long.
 Data: < &#130;Xcu           > 88 82 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027563586E90, 16 bytes long.
 Data: <`&#130;Xcu           > 60 82 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027563583220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000027563587A70, 16 bytes long.
 Data: <8&#130;Xcu           > 38 82 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027563587340, 16 bytes long.
 Data: < &#130;Xcu           > 10 82 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027563586DF0, 16 bytes long.
 Data: <&#232; Xcu           > E8 81 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000275635874D0, 16 bytes long.
 Data: <&#192; Xcu           > C0 81 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000275635867A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000027563586E40, 16 bytes long.
 Data: <xdXcu           > 78 64 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027563582680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000027563587B60, 16 bytes long.
 Data: <PdXcu           > 50 64 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027563587A20, 16 bytes long.
 Data: <(dXcu           > 28 64 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000275635879D0, 16 bytes long.
 Data: < dXcu           > 00 64 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027563587200, 16 bytes long.
 Data: <&#216;cXcu           > D8 63 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000275635870C0, 16 bytes long.
 Data: <&#176;cXcu           > B0 63 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027563587890, 16 bytes long.
 Data: < cXcu           > 88 63 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000275635825C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000275635872F0, 16 bytes long.
 Data: <`cXcu           > 60 63 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027563586360, 320 bytes long.
 Data: <&#240;rXcu   &#192;%Xcu   > F0 72 58 63 75 02 00 00 C0 25 58 63 75 02 00 00 
{273} normal block at 0x00000275635878E0, 16 bytes long.
 Data: <&#160; Xcu           > A0 81 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000275635871B0, 16 bytes long.
 Data: <x Xcu           > 78 81 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000275635828C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000027563587430, 16 bytes long.
 Data: <P Xcu           > 50 81 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027563582920, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000027563586F80, 16 bytes long.
 Data: <  Xcu           > 98 80 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000275635872A0, 16 bytes long.
 Data: <p Xcu           > 70 80 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027563587980, 16 bytes long.
 Data: <H Xcu           > 48 80 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027563587CA0, 16 bytes long.
 Data: <  Xcu           > 20 80 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027563587250, 16 bytes long.
 Data: <&#248; Xcu           > F8 7F 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027563587160, 16 bytes long.
 Data: <&#208; Xcu           > D0 7F 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000275635877F0, 16 bytes long.
 Data: <&#224;lXcu           > E0 6C 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027563586CE0, 40 bytes long.
 Data: <&#240;wXcu   &#208;&#178;Deu   > F0 77 58 63 75 02 00 00 D0 B2 44 65 75 02 00 00 
{259} normal block at 0x0000027563587840, 16 bytes long.
 Data: <&#176; Xcu           > B0 7F 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027563587D40, 16 bytes long.
 Data: <  Xcu           > 88 7F 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027563582AA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000027563587750, 16 bytes long.
 Data: <` Xcu           > 60 7F 58 63 75 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027563587F60, 992 bytes long.
 Data: <PwXcu   &#160;*Xcu   > 50 77 58 63 75 02 00 00 A0 2A 58 63 75 02 00 00 
{91} normal block at 0x0000027563582F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002756357F2B0, 16 bytes long.
 Data: <P&#236;Vcu           > 50 EC 56 63 75 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002756356EC50, 40 bytes long.
 Data: <&#176;&#242;Wcu    /Xcu   > B0 F2 57 63 75 02 00 00 20 2F 58 63 75 02 00 00 
{68} normal block at 0x000002756357E7C0, 16 bytes long.
 Data: < &#234;&#177; &#247;           > 80 EA B1 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002756357E810, 16 bytes long.
 Data: <@&#233;&#177; &#247;           > 40 E9 B1 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002756357ECC0, 16 bytes long.
 Data: <&#248;W&#174; &#247;           > F8 57 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002756357F440, 16 bytes long.
 Data: <&#216;W&#174; &#247;           > D8 57 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002756357E6D0, 16 bytes long.
 Data: <P &#174; &#247;           > 50 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002756357E680, 16 bytes long.
 Data: <0 &#174; &#247;           > 30 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002756357F1C0, 16 bytes long.
 Data: <&#224; &#174; &#247;           > E0 02 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002756357EE00, 16 bytes long.
 Data: <  &#174; &#247;           > 10 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002756357E9A0, 16 bytes long.
 Data: <p &#174; &#247;           > 70 04 AE 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002756357E630, 16 bytes long.
 Data: < &#192;&#172; &#247;           > 18 C0 AC 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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