Task 38667352

Name test_642-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND3962_0
Workunit 31609990
Created 25 Oct 2026, 7:34:01 UTC
Sent 25 Oct 2026, 7:34:14 UTC
Report deadline 30 Oct 2026, 7:34:14 UTC
Received 25 Oct 2026, 14:30:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 588349
Run time 30 min 38 sec
CPU time 27 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,424.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.12 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:59:59 (147532): wrapper (7.9.26016): starting
09:59:59 (147532): 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
10:00:01 (147532): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:00:01 (147532): 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\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 'D:\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
10:29:58 (147532): C:/Windows/system32/cmd.exe exited; CPU time 1672.812500
10:29:58 (147532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 47514333 bytes.
Dumping objects ->
{3835302} normal block at 0x000001E5FBA5FA70, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001E5F9D675C0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001E5F9D67C50, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001E5F9D67BE0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001E5F9D67CC0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001E5FBAACFD0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001E5F9D67420, 238 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) : {3835213} normal block at 0x000001E5F9D5F640, 8 bytes long.
 Data: <  8&#250;&#229;   > 00 00 38 FA E5 01 00 00 
{3834593} normal block at 0x000001E5FBB38EB0, 238 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001E5F9D5FD20, 8 bytes long.
 Data: <&#160;&#231;&#212;&#249;&#229;   > A0 E7 D4 F9 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E5F9D63360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E5F9D58640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001E5F9D68AA0, 16 bytes long.
 Data: <&#184; &#214;&#249;&#229;           > B8 90 D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E5F9D68690, 16 bytes long.
 Data: <  &#214;&#249;&#229;           > 90 90 D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E5F9D62210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001E5F9D685A0, 16 bytes long.
 Data: <h &#214;&#249;&#229;           > 68 90 D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E5F9D68230, 16 bytes long.
 Data: <@ &#214;&#249;&#229;           > 40 90 D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E5F9D683C0, 16 bytes long.
 Data: <  &#214;&#249;&#229;           > 18 90 D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5F9D67E20, 16 bytes long.
 Data: <&#240; &#214;&#249;&#229;           > F0 8F D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E5F9D67710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001E5F9D68870, 16 bytes long.
 Data: <&#232; &#213;&#249;&#229;           > E8 11 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5F9D62A50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001E5F9D68780, 16 bytes long.
 Data: <&#192; &#213;&#249;&#229;           > C0 11 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5F9D68550, 16 bytes long.
 Data: <  &#213;&#249;&#229;           > 98 11 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E5F9D68000, 16 bytes long.
 Data: <p &#213;&#249;&#229;           > 70 11 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5F9D68A00, 16 bytes long.
 Data: <H &#213;&#249;&#229;           > 48 11 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E5F9D68460, 16 bytes long.
 Data: <  &#213;&#249;&#229;           > 20 11 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E5F9D68320, 16 bytes long.
 Data: <&#248; &#213;&#249;&#229;           > F8 10 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5F9D62F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001E5F9D68500, 16 bytes long.
 Data: <&#208; &#213;&#249;&#229;           > D0 10 D5 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5F9D510D0, 320 bytes long.
 Data: < &#133;&#214;&#249;&#229;    /&#214;&#249;&#229;   > 00 85 D6 F9 E5 01 00 00 90 2F D6 F9 E5 01 00 00 
{281} normal block at 0x000001E5F9D681E0, 16 bytes long.
 Data: <&#208; &#214;&#249;&#229;           > D0 8F D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5F9D68050, 16 bytes long.
 Data: <&#168; &#214;&#249;&#229;           > A8 8F D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5F9D62810, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001E5F9D68C30, 16 bytes long.
 Data: <  &#214;&#249;&#229;           > 80 8F D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5F9D62C30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001E5F9D67FB0, 16 bytes long.
 Data: <&#200;&#142;&#214;&#249;&#229;           > C8 8E D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5F9D688C0, 16 bytes long.
 Data: <&#160;&#142;&#214;&#249;&#229;           > A0 8E D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5F9D67E70, 16 bytes long.
 Data: <x&#142;&#214;&#249;&#229;           > 78 8E D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E5F9D68640, 16 bytes long.
 Data: <P&#142;&#214;&#249;&#229;           > 50 8E D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5F9D68280, 16 bytes long.
 Data: <(&#142;&#214;&#249;&#229;           > 28 8E D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E5F9D68B40, 16 bytes long.
 Data: < &#142;&#214;&#249;&#229;           > 00 8E D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5F9D68140, 16 bytes long.
 Data: < w&#214;&#249;&#229;           > 80 77 D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5F9D67780, 40 bytes long.
 Data: <@ &#214;&#249;&#229;   &#208;&#207;&#170;&#251;&#229;   > 40 81 D6 F9 E5 01 00 00 D0 CF AA FB E5 01 00 00 
{267} normal block at 0x000001E5F9D68BE0, 16 bytes long.
 Data: <&#224; &#214;&#249;&#229;           > E0 8D D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5F9D685F0, 16 bytes long.
 Data: <&#184; &#214;&#249;&#229;           > B8 8D D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E5F9D62270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001E5F9D68D20, 16 bytes long.
 Data: <  &#214;&#249;&#229;           > 90 8D D6 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5F9D68D90, 992 bytes long.
 Data: <  &#214;&#249;&#229;   p"&#214;&#249;&#229;   > 20 8D D6 F9 E5 01 00 00 70 22 D6 F9 E5 01 00 00 
{99} normal block at 0x000001E5F9D629F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001E5F9D5F870, 16 bytes long.
 Data: <p&#227;&#212;&#249;&#229;           > 70 E3 D4 F9 E5 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001E5F9D4E370, 40 bytes long.
 Data: <p&#248;&#213;&#249;&#229;   &#240;)&#214;&#249;&#229;   > 70 F8 D5 F9 E5 01 00 00 F0 29 D6 F9 E5 01 00 00 
{76} normal block at 0x000001E5F9D60040, 16 bytes long.
 Data: < &#234;5 &#246;           > 80 EA 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001E5F9D5FC80, 16 bytes long.
 Data: <@&#233;5 &#246;           > 40 E9 35 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E5F9D5F5F0, 16 bytes long.
 Data: <&#248;W2 &#246;           > F8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E5F9D5F690, 16 bytes long.
 Data: <&#216;W2 &#246;           > D8 57 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E5F9D600E0, 16 bytes long.
 Data: <P 2 &#246;           > 50 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E5F9D5F820, 16 bytes long.
 Data: <0 2 &#246;           > 30 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5F9D60180, 16 bytes long.
 Data: <&#224; 2 &#246;           > E0 02 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5F9D5FFF0, 16 bytes long.
 Data: <  2 &#246;           > 10 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5F9D5FDC0, 16 bytes long.
 Data: <p 2 &#246;           > 70 04 32 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5F9D5F5A0, 16 bytes long.
 Data: < &#192;0 &#246;           > 18 C0 30 15 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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