Task 38688732

Name test_985-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND4642_0
Workunit 31630056
Created 28 Oct 2026, 15:50:11 UTC
Sent 28 Oct 2026, 15:50:20 UTC
Report deadline 2 Nov 2026, 15:50:20 UTC
Received 28 Oct 2026, 17:04:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647500
Run time 21 min 38 sec
CPU time 16 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.37 MB
Peak swap size 11.52 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:45:06 (28668): wrapper (7.9.26016): starting
12:45:06 (28668): 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
12:45:07 (28668): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:45:07 (28668): 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\13\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\13\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
13:02:19 (28668): C:/Windows/system32/cmd.exe exited; CPU time 965.531250
13:02:19 (28668): 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: 20465179 bytes.
Dumping objects ->
{3835525} normal block at 0x000002D2681C2760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835514} normal block at 0x000002D2681C2840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000002D2681C26F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835492} normal block at 0x000002D2681C2680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000002D2681C2990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835450} normal block at 0x000002D269E7A600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x000002D268227BB0, 140 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) : {3835436} normal block at 0x000002D2681BE4D0, 8 bytes long.
 Data: <  &#213;i&#210;   > 00 00 D5 69 D2 02 00 00 
{3834686} normal block at 0x000002D268228090, 140 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 0x000002D2681BE390, 8 bytes long.
 Data: <  &#245;i&#210;   > 90 0C F5 69 D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002D2681B5C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002D2681B6190, 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 0x000002D2681C3B10, 16 bytes long.
 Data: < D h&#210;           > 98 44 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D2681C3890, 16 bytes long.
 Data: <pD h&#210;           > 70 44 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D2681BEA40, 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 0x000002D2681C3520, 16 bytes long.
 Data: <HD h&#210;           > 48 44 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D2681C34D0, 16 bytes long.
 Data: < D h&#210;           > 20 44 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D2681C3840, 16 bytes long.
 Data: <&#248;C h&#210;           > F8 43 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D2681C3430, 16 bytes long.
 Data: <&#208;C h&#210;           > D0 43 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002D2681C2BC0, 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 0x000002D2681C32A0, 16 bytes long.
 Data: <&#216;&#238; h&#210;           > D8 EE 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D2681BEE60, 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 0x000002D2681C3340, 16 bytes long.
 Data: <&#176;&#238; h&#210;           > B0 EE 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D2681C3250, 16 bytes long.
 Data: < &#238; h&#210;           > 88 EE 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D2681C33E0, 16 bytes long.
 Data: <`&#238; h&#210;           > 60 EE 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D2681C3A70, 16 bytes long.
 Data: <8&#238; h&#210;           > 38 EE 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D2681C3200, 16 bytes long.
 Data: < &#238; h&#210;           > 10 EE 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D2681C3FC0, 16 bytes long.
 Data: <&#232;&#237; h&#210;           > E8 ED 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D2681BF340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002D2681C3A20, 16 bytes long.
 Data: <&#192;&#237; h&#210;           > C0 ED 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D2681AEDC0, 320 bytes long.
 Data: < : h&#210;   @&#243; h&#210;   > 20 3A 1C 68 D2 02 00 00 40 F3 1B 68 D2 02 00 00 
{274} normal block at 0x000002D2681C3390, 16 bytes long.
 Data: <&#176;C h&#210;           > B0 43 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D2681C3CA0, 16 bytes long.
 Data: < C h&#210;           > 88 43 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D2681BF3A0, 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 0x000002D2681C3DE0, 16 bytes long.
 Data: <`C h&#210;           > 60 43 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D2681BEF80, 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 0x000002D2681C31B0, 16 bytes long.
 Data: <&#168;B h&#210;           > A8 42 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D2681C3E30, 16 bytes long.
 Data: < B h&#210;           > 80 42 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D2681C37A0, 16 bytes long.
 Data: <XB h&#210;           > 58 42 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D2681C3480, 16 bytes long.
 Data: <0B h&#210;           > 30 42 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D2681C3C50, 16 bytes long.
 Data: < B h&#210;           > 08 42 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002D2681C37F0, 16 bytes long.
 Data: <&#224;A h&#210;           > E0 41 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D2681C3930, 16 bytes long.
 Data: <&#224;* h&#210;           > E0 2A 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002D2681C2AE0, 40 bytes long.
 Data: <09 h&#210;    &#166;&#231;i&#210;   > 30 39 1C 68 D2 02 00 00 00 A6 E7 69 D2 02 00 00 
{260} normal block at 0x000002D2681C3ED0, 16 bytes long.
 Data: <&#192;A h&#210;           > C0 41 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D2681C3C00, 16 bytes long.
 Data: < A h&#210;           > 98 41 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002D2681BEE00, 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 0x000002D2681C3660, 16 bytes long.
 Data: <pA h&#210;           > 70 41 1C 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002D2681C4170, 992 bytes long.
 Data: <`6 h&#210;    &#238; h&#210;   > 60 36 1C 68 D2 02 00 00 00 EE 1B 68 D2 02 00 00 
{92} normal block at 0x000002D2681BF0A0, 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 0x000002D2681BE070, 16 bytes long.
 Data: < &#215; h&#210;           > 80 D7 1A 68 D2 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002D2681AD780, 40 bytes long.
 Data: <p&#224; h&#210;   &#160;&#240; h&#210;   > 70 E0 1B 68 D2 02 00 00 A0 F0 1B 68 D2 02 00 00 
{69} normal block at 0x000002D2681BDE40, 16 bytes long.
 Data: < &#234;&#195;&#150;&#246;           > 80 EA C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D2681BD990, 16 bytes long.
 Data: <@&#233;&#195;&#150;&#246;           > 40 E9 C3 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D2681BDDF0, 16 bytes long.
 Data: <&#248;W&#192;&#150;&#246;           > F8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D2681BE020, 16 bytes long.
 Data: <&#216;W&#192;&#150;&#246;           > D8 57 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D2681BD940, 16 bytes long.
 Data: <P &#192;&#150;&#246;           > 50 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D2681BE3E0, 16 bytes long.
 Data: <0 &#192;&#150;&#246;           > 30 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D2681BDFD0, 16 bytes long.
 Data: <&#224; &#192;&#150;&#246;           > E0 02 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D2681BE480, 16 bytes long.
 Data: <  &#192;&#150;&#246;           > 10 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D2681BE2F0, 16 bytes long.
 Data: <p &#192;&#150;&#246;           > 70 04 C0 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D2681BD8F0, 16 bytes long.
 Data: < &#192;&#190;&#150;&#246;           > 18 C0 BE 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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