Task 38600045

Name PTP1B_A01_A23_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND6003_1
Workunit 31554823
Created 8 Apr 2026, 23:30:02 UTC
Sent 8 Apr 2026, 23:30:06 UTC
Report deadline 13 Apr 2026, 23:30:06 UTC
Received 9 Apr 2026, 12:25:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650754
Run time 7 hours 12 min 42 sec
CPU time 7 hours 12 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,336.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 592.01 MB
Peak swap size 9.67 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:19:02 (14496): wrapper (7.9.26016): starting
06:19:02 (14496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
06:19:03 (14496): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:19:03 (14496): 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:\BOINCdata\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:\BOINCdata\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
13:20:18 (14496): C:/Windows/system32/cmd.exe exited; CPU time 25962.609375
13:20:18 (14496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 278466827 bytes.
Dumping objects ->
{3835231} normal block at 0x000001B21D6E0BC0, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835220} normal block at 0x000001B21D82EA80, 32 bytes long.
 Data: <HOME=C:\BOINCdat> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835209} normal block at 0x000001B21D82E960, 32 bytes long.
 Data: <TMP=C:\BOINCdata> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 61 
{3835198} normal block at 0x000001B21D82E6C0, 32 bytes long.
 Data: <TEMP=C:\BOINCdat> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835187} normal block at 0x000001B21D82E840, 32 bytes long.
 Data: <TMPDIR=C:\BOINCd> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 64 
{3835156} normal block at 0x000001B21D6E15D0, 48 bytes long.
 Data: <PATH=C:\BOINCdat> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 64 61 74 
{3835145} normal block at 0x000001B21D710110, 180 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) : {3835142} normal block at 0x000001B21BA3C4A0, 8 bytes long.
 Data: <  &#155; &#178;   > 00 00 9B 1B B2 01 00 00 
{3834545} normal block at 0x000001B21D710B60, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001B21BA3C9F0, 8 bytes long.
 Data: <pZ&#162; &#178;   > 70 5A A2 1B B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001B21BA24970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B21BA265C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001B21BA3C900, 16 bytes long.
 Data: <&#248;&#208;&#163; &#178;           > F8 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B21BA3C720, 16 bytes long.
 Data: <&#208;&#208;&#163; &#178;           > D0 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B21BA37D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001B21BA3C220, 16 bytes long.
 Data: <&#168;&#208;&#163; &#178;           > A8 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B21BA3CA40, 16 bytes long.
 Data: < &#208;&#163; &#178;           > 80 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B21BA3C090, 16 bytes long.
 Data: <X&#208;&#163; &#178;           > 58 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B21BA3BFA0, 16 bytes long.
 Data: <0&#208;&#163; &#178;           > 30 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B21BA36720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001B21BA3BF50, 16 bytes long.
 Data: < W&#162; &#178;           > 98 57 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B21BA37C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001B21BA3C680, 16 bytes long.
 Data: <pW&#162; &#178;           > 70 57 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B21BA3BF00, 16 bytes long.
 Data: <HW&#162; &#178;           > 48 57 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B21BA3C9A0, 16 bytes long.
 Data: < W&#162; &#178;           > 20 57 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B21BA3C5E0, 16 bytes long.
 Data: <&#248;V&#162; &#178;           > F8 56 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B21BA3C590, 16 bytes long.
 Data: <&#208;V&#162; &#178;           > D0 56 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B21BA3BEB0, 16 bytes long.
 Data: <&#168;V&#162; &#178;           > A8 56 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B21BA387C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001B21BA3C040, 16 bytes long.
 Data: < V&#162; &#178;           > 80 56 A2 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B21BA25680, 320 bytes long.
 Data: <@&#192;&#163; &#178;   &#192;&#135;&#163; &#178;   > 40 C0 A3 1B B2 01 00 00 C0 87 A3 1B B2 01 00 00 
{270} normal block at 0x000001B21BA3C400, 16 bytes long.
 Data: < &#208;&#163; &#178;           > 10 D0 A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B21BA3C180, 16 bytes long.
 Data: <&#232;&#207;&#163; &#178;           > E8 CF A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B21BA37F80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001B21BA3C860, 16 bytes long.
 Data: <&#192;&#207;&#163; &#178;           > C0 CF A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B21BA38760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001B21BA3C810, 16 bytes long.
 Data: < &#207;&#163; &#178;           > 08 CF A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B21BA3CC70, 16 bytes long.
 Data: <&#224;&#206;&#163; &#178;           > E0 CE A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B21BA3C6D0, 16 bytes long.
 Data: <&#184;&#206;&#163; &#178;           > B8 CE A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B21BA3C130, 16 bytes long.
 Data: < &#206;&#163; &#178;           > 90 CE A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B21BA3C0E0, 16 bytes long.
 Data: <h&#206;&#163; &#178;           > 68 CE A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B21BA3BE10, 16 bytes long.
 Data: <@&#206;&#163; &#178;           > 40 CE A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B21BA3C3B0, 16 bytes long.
 Data: <&#240;k&#163; &#178;           > F0 6B A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B21BA36BF0, 40 bytes long.
 Data: <&#176;&#195;&#163; &#178;   &#208; n &#178;   > B0 C3 A3 1B B2 01 00 00 D0 15 6E 1D B2 01 00 00 
{256} normal block at 0x000001B21BA3C7C0, 16 bytes long.
 Data: < &#206;&#163; &#178;           > 20 CE A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B21BA3C630, 16 bytes long.
 Data: <&#248;&#205;&#163; &#178;           > F8 CD A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B21BA386A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001B21BA3CD60, 16 bytes long.
 Data: <&#208;&#205;&#163; &#178;           > D0 CD A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001B21BA3CDD0, 992 bytes long.
 Data: <`&#205;&#163; &#178;   &#160;&#134;&#163; &#178;   > 60 CD A3 1B B2 01 00 00 A0 86 A3 1B B2 01 00 00 
{88} normal block at 0x000001B21BA38160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001B21BA2FA40, 16 bytes long.
 Data: <0j&#163; &#178;           > 30 6A A3 1B B2 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001B21BA36A30, 40 bytes long.
 Data: <@&#250;&#162; &#178;   ` &#163; &#178;   > 40 FA A2 1B B2 01 00 00 60 81 A3 1B B2 01 00 00 
{65} normal block at 0x000001B21BA30300, 16 bytes long.
 Data: < &#234;&#190;k&#247;           > 80 EA BE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B21BA2F9F0, 16 bytes long.
 Data: <@&#233;&#190;k&#247;           > 40 E9 BE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B21BA2F9A0, 16 bytes long.
 Data: <&#248;W&#187;k&#247;           > F8 57 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B21BA30760, 16 bytes long.
 Data: <&#216;W&#187;k&#247;           > D8 57 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B21BA2FD10, 16 bytes long.
 Data: <P &#187;k&#247;           > 50 04 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B21BA302B0, 16 bytes long.
 Data: <0 &#187;k&#247;           > 30 04 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B21BA2F950, 16 bytes long.
 Data: <&#224; &#187;k&#247;           > E0 02 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B21BA2FCC0, 16 bytes long.
 Data: <  &#187;k&#247;           > 10 04 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B21BA2FC70, 16 bytes long.
 Data: <p &#187;k&#247;           > 70 04 BB 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B21BA30210, 16 bytes long.
 Data: < &#192;&#185;k&#247;           > 18 C0 B9 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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