Task 38666889

Name test_786-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND3388_0
Workunit 31609626
Created 25 Oct 2026, 5:17:30 UTC
Sent 25 Oct 2026, 5:26:58 UTC
Report deadline 30 Oct 2026, 5:26:58 UTC
Received 25 Oct 2026, 5:54:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 23 min 26 sec
CPU time 22 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.52 MB
Peak swap size 8.40 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:31:37 (27252): wrapper (7.9.26016): starting
01:31:37 (27252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
01:31:38 (27252): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:31:38 (27252): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:54:21 (27252): C:/Windows/system32/cmd.exe exited; CPU time 1334.265625
01:54:21 (27252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 26084677 bytes.
Dumping objects ->
{3835219} normal block at 0x000001ED1DB544F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001ED1DB54640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001ED1DB549C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001ED1DB545D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001ED1DB54480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001ED1F866BB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001ED1F87E080, 102 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) : {3835130} normal block at 0x000001ED1DB4E7D0, 8 bytes long.
 Data: <    &#237;   > 00 00 10 1E ED 01 00 00 
{3834528} normal block at 0x000001ED1F87E550, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001ED1DB4E460, 8 bytes long.
 Data: < &#237;~ &#237;   > 00 ED 7E 1F ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001ED1DB50020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED1DB45500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001ED1DB551B0, 16 bytes long.
 Data: <&#184;]&#181; &#237;           > B8 5D B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED1DB55520, 16 bytes long.
 Data: < ]&#181; &#237;           > 90 5D B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ED1DB4F230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001ED1DB55610, 16 bytes long.
 Data: <h]&#181; &#237;           > 68 5D B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ED1DB54FD0, 16 bytes long.
 Data: <@]&#181; &#237;           > 40 5D B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED1DB557F0, 16 bytes long.
 Data: < ]&#181; &#237;           > 18 5D B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED1DB54B70, 16 bytes long.
 Data: <&#240;\&#181; &#237;           > F0 5C B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED1DB54870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001ED1DB55980, 16 bytes long.
 Data: <h&#180;&#179; &#237;           > 68 B4 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED1DB4F170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001ED1DB54CB0, 16 bytes long.
 Data: <@&#180;&#179; &#237;           > 40 B4 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED1DB55750, 16 bytes long.
 Data: < &#180;&#179; &#237;           > 18 B4 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED1DB55570, 16 bytes long.
 Data: <&#240;&#179;&#179; &#237;           > F0 B3 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED1DB557A0, 16 bytes long.
 Data: <&#200;&#179;&#179; &#237;           > C8 B3 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED1DB54E90, 16 bytes long.
 Data: <&#160;&#179;&#179; &#237;           > A0 B3 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED1DB55930, 16 bytes long.
 Data: <x&#179;&#179; &#237;           > 78 B3 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ED1DB4F3B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001ED1DB552A0, 16 bytes long.
 Data: <P&#179;&#179; &#237;           > 50 B3 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ED1DB3B350, 320 bytes long.
 Data: <&#160;R&#181; &#237;   &#176;&#243;&#180; &#237;   > A0 52 B5 1D ED 01 00 00 B0 F3 B4 1D ED 01 00 00 
{269} normal block at 0x000001ED1DB54E40, 16 bytes long.
 Data: <&#208;\&#181; &#237;           > D0 5C B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED1DB554D0, 16 bytes long.
 Data: <&#168;\&#181; &#237;           > A8 5C B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED1DB4F110, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001ED1DB552F0, 16 bytes long.
 Data: < \&#181; &#237;           > 80 5C B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED1DB4F770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001ED1DB550C0, 16 bytes long.
 Data: <&#200;[&#181; &#237;           > C8 5B B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED1DB54C60, 16 bytes long.
 Data: <&#160;[&#181; &#237;           > A0 5B B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ED1DB553E0, 16 bytes long.
 Data: <x[&#181; &#237;           > 78 5B B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED1DB54B20, 16 bytes long.
 Data: <P[&#181; &#237;           > 50 5B B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED1DB556B0, 16 bytes long.
 Data: <([&#181; &#237;           > 28 5B B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ED1DB54C10, 16 bytes long.
 Data: < [&#181; &#237;           > 00 5B B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ED1DB54F80, 16 bytes long.
 Data: < H&#181; &#237;           > 00 48 B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ED1DB54800, 40 bytes long.
 Data: < O&#181; &#237;   &#176;k&#134; &#237;   > 80 4F B5 1D ED 01 00 00 B0 6B 86 1F ED 01 00 00 
{255} normal block at 0x000001ED1DB55070, 16 bytes long.
 Data: <&#224;Z&#181; &#237;           > E0 5A B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001ED1DB555C0, 16 bytes long.
 Data: <&#184;Z&#181; &#237;           > B8 5A B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001ED1DB4F1D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001ED1DB55660, 16 bytes long.
 Data: < Z&#181; &#237;           > 90 5A B5 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001ED1DB55A90, 992 bytes long.
 Data: <`V&#181; &#237;   &#208;&#241;&#180; &#237;   > 60 56 B5 1D ED 01 00 00 D0 F1 B4 1D ED 01 00 00 
{87} normal block at 0x000001ED1DB4F650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001ED1DB4DBA0, 16 bytes long.
 Data: <&#208;&#215;&#179; &#237;           > D0 D7 B3 1D ED 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001ED1DB3D7D0, 40 bytes long.
 Data: <&#160;&#219;&#180; &#237;   P&#246;&#180; &#237;   > A0 DB B4 1D ED 01 00 00 50 F6 B4 1D ED 01 00 00 
{64} normal block at 0x000001ED1DB4DD80, 16 bytes long.
 Data: < &#234;&#181;1&#247;           > 80 EA B5 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED1DB4DF60, 16 bytes long.
 Data: <@&#233;&#181;1&#247;           > 40 E9 B5 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED1DB4DC40, 16 bytes long.
 Data: <&#248;W&#178;1&#247;           > F8 57 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ED1DB4E410, 16 bytes long.
 Data: <&#216;W&#178;1&#247;           > D8 57 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ED1DB4E500, 16 bytes long.
 Data: <P &#178;1&#247;           > 50 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ED1DB4E780, 16 bytes long.
 Data: <0 &#178;1&#247;           > 30 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001ED1DB4E370, 16 bytes long.
 Data: <&#224; &#178;1&#247;           > E0 02 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001ED1DB4E3C0, 16 bytes long.
 Data: <  &#178;1&#247;           > 10 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001ED1DB4E690, 16 bytes long.
 Data: <p &#178;1&#247;           > 70 04 B2 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001ED1DB4E2D0, 16 bytes long.
 Data: < &#192;&#176;1&#247;           > 18 C0 B0 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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