Task 38682005

Name test_785-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND7546_0
Workunit 31623644
Created 27 Oct 2026, 6:11:51 UTC
Sent 27 Oct 2026, 6:11:55 UTC
Report deadline 1 Nov 2026, 6:11:55 UTC
Received 27 Oct 2026, 8:19:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 43 min 48 sec
CPU time 41 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.47 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:35:54 (36164): wrapper (7.9.26016): starting
08:35:54 (36164): 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
08:35:55 (36164): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:55 (36164): 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 'D:\ProgramData\BOINC\slots\12\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 'D:\ProgramData\BOINC\slots\12\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
09:18:29 (36164): C:/Windows/system32/cmd.exe exited; CPU time 2517.250000
09:18:29 (36164): 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: 45181105 bytes.
Dumping objects ->
{3835207} normal block at 0x0000026CB3235C30, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000026CB3235BC0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000026CB3235FB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000026CB3235F40, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000026CB3235CA0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x0000026CB4FD6390, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x0000026CB4FEF690, 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) : {3835118} normal block at 0x0000026CB322FDE0, 8 bytes long.
 Data: <  |&#179;l   > 00 00 7C B3 6C 02 00 00 
{3834522} normal block at 0x0000026CB4FEFD70, 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 0x0000026CB322FD90, 8 bytes long.
 Data: <p&#234;0&#179;l   > 70 EA 30 B3 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000026CB3231DA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026CB3227100, 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 0x0000026CB32373C0, 16 bytes long.
 Data: <&#248;w#&#179;l           > F8 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026CB3236B00, 16 bytes long.
 Data: <&#208;w#&#179;l           > D0 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026CB3230F30, 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 0x0000026CB3236D30, 16 bytes long.
 Data: <&#168;w#&#179;l           > A8 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026CB32369C0, 16 bytes long.
 Data: < w#&#179;l           > 80 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026CB3237230, 16 bytes long.
 Data: <Xw#&#179;l           > 58 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026CB3236970, 16 bytes long.
 Data: <0w#&#179;l           > 30 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026CB3236090, 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 0x0000026CB3236C90, 16 bytes long.
 Data: <&#232;Y#&#179;l           > E8 59 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026CB3230F90, 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 0x0000026CB3236920, 16 bytes long.
 Data: <&#192;Y#&#179;l           > C0 59 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026CB3236830, 16 bytes long.
 Data: < Y#&#179;l           > 98 59 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026CB32371E0, 16 bytes long.
 Data: <pY#&#179;l           > 70 59 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026CB3236AB0, 16 bytes long.
 Data: <HY#&#179;l           > 48 59 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026CB3236880, 16 bytes long.
 Data: < Y#&#179;l           > 20 59 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026CB3236E20, 16 bytes long.
 Data: <&#248;X#&#179;l           > F8 58 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026CB3231470, 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 0x0000026CB3237370, 16 bytes long.
 Data: <&#208;X#&#179;l           > D0 58 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026CB32358D0, 320 bytes long.
 Data: <ps#&#179;l   p #&#179;l   > 70 73 23 B3 6C 02 00 00 70 14 23 B3 6C 02 00 00 
{269} normal block at 0x0000026CB3237410, 16 bytes long.
 Data: < w#&#179;l           > 10 77 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026CB3236560, 16 bytes long.
 Data: <&#232;v#&#179;l           > E8 76 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026CB32313B0, 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 0x0000026CB3236CE0, 16 bytes long.
 Data: <&#192;v#&#179;l           > C0 76 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026CB3231590, 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 0x0000026CB3237140, 16 bytes long.
 Data: < v#&#179;l           > 08 76 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026CB3237320, 16 bytes long.
 Data: <&#224;u#&#179;l           > E0 75 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026CB32368D0, 16 bytes long.
 Data: <&#184;u#&#179;l           > B8 75 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026CB32372D0, 16 bytes long.
 Data: < u#&#179;l           > 90 75 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026CB3236790, 16 bytes long.
 Data: <hu#&#179;l           > 68 75 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026CB3236A60, 16 bytes long.
 Data: <@u#&#179;l           > 40 75 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026CB32366F0, 16 bytes long.
 Data: <&#240;]#&#179;l           > F0 5D 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026CB3235DF0, 40 bytes long.
 Data: <&#240;f#&#179;l    c&#253;&#180;l   > F0 66 23 B3 6C 02 00 00 90 63 FD B4 6C 02 00 00 
{255} normal block at 0x0000026CB3236DD0, 16 bytes long.
 Data: < u#&#179;l           > 20 75 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026CB32365B0, 16 bytes long.
 Data: <&#248;t#&#179;l           > F8 74 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026CB3230A50, 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 0x0000026CB3236B50, 16 bytes long.
 Data: <&#208;t#&#179;l           > D0 74 23 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000026CB32374D0, 992 bytes long.
 Data: <Pk#&#179;l   P #&#179;l   > 50 6B 23 B3 6C 02 00 00 50 0A 23 B3 6C 02 00 00 
{87} normal block at 0x0000026CB3231410, 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 0x0000026CB3230150, 16 bytes long.
 Data: <&#224;&#219;!&#179;l           > E0 DB 21 B3 6C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000026CB321DBE0, 40 bytes long.
 Data: <P #&#179;l     #&#179;l   > 50 01 23 B3 6C 02 00 00 10 14 23 B3 6C 02 00 00 
{64} normal block at 0x0000026CB32308D0, 16 bytes long.
 Data: < &#234;n9&#247;           > 80 EA 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026CB3230650, 16 bytes long.
 Data: <@&#233;n9&#247;           > 40 E9 6E 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026CB322FED0, 16 bytes long.
 Data: <&#248;Wk9&#247;           > F8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026CB32304C0, 16 bytes long.
 Data: <&#216;Wk9&#247;           > D8 57 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026CB322FC50, 16 bytes long.
 Data: <P k9&#247;           > 50 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026CB322F9D0, 16 bytes long.
 Data: <0 k9&#247;           > 30 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026CB322FC00, 16 bytes long.
 Data: <&#224; k9&#247;           > E0 02 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026CB322FD40, 16 bytes long.
 Data: <  k9&#247;           > 10 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026CB322FCF0, 16 bytes long.
 Data: <p k9&#247;           > 70 04 6B 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026CB322FF70, 16 bytes long.
 Data: < &#192;i9&#247;           > 18 C0 69 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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