Task 38659326

Name test_1385-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4079_0
Workunit 31602876
Created 24 Oct 2026, 13:23:02 UTC
Sent 24 Oct 2026, 15:13:29 UTC
Report deadline 29 Oct 2026, 15:13:29 UTC
Received 24 Oct 2026, 21:10:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625378
Run time 1 hours 13 min 51 sec
CPU time 1 hours 6 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,564.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.15 MB
Peak swap size 12.91 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:32:08 (11100): wrapper (7.9.26016): starting
11:32:08 (11100): 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
11:32:09 (11100): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:32:09 (11100): 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
12:42:36 (11100): C:/Windows/system32/cmd.exe exited; CPU time 3979.093750
12:42:36 (11100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 75927299 bytes.
Dumping objects ->
{3835871} normal block at 0x000002676C1E4DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835860} normal block at 0x000002676A315570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x000002676A315A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835838} normal block at 0x000002676A3159D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835827} normal block at 0x000002676A315500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835796} normal block at 0x000002676C18B620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835785} normal block at 0x000002676A33AFC0, 120 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) : {3835782} normal block at 0x000002676A30DF90, 8 bytes long.
 Data: <  &#132;jg   > 00 00 84 6A 67 02 00 00 
{3834849} normal block at 0x000002676A33B680, 120 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 0x000002676A30DE50, 8 bytes long.
 Data: <&#176;&#227;	lg   > B0 E3 09 6C 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002676A312700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002676A306AD0, 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 0x000002676A316DC0, 16 bytes long.
 Data: <&#184;w1jg           > B8 77 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002676A316910, 16 bytes long.
 Data: < w1jg           > 90 77 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002676A30FF90, 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 0x000002676A316460, 16 bytes long.
 Data: <hw1jg           > 68 77 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002676A316D70, 16 bytes long.
 Data: <@w1jg           > 40 77 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002676A316780, 16 bytes long.
 Data: < w1jg           > 18 77 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002676A316730, 16 bytes long.
 Data: <&#240;v1jg           > F0 76 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002676A3156C0, 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 0x000002676A316D20, 16 bytes long.
 Data: < `1jg           > 88 60 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002676A3103B0, 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 0x000002676A316A50, 16 bytes long.
 Data: <``1jg           > 60 60 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002676A317270, 16 bytes long.
 Data: <8`1jg           > 38 60 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002676A3168C0, 16 bytes long.
 Data: < `1jg           > 10 60 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002676A3165F0, 16 bytes long.
 Data: <&#232;_1jg           > E8 5F 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002676A316C80, 16 bytes long.
 Data: <&#192;_1jg           > C0 5F 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002676A316F50, 16 bytes long.
 Data: < _1jg           > 98 5F 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002676A310830, 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 0x000002676A3163C0, 16 bytes long.
 Data: <p_1jg           > 70 5F 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002676A315F70, 320 bytes long.
 Data: <&#192;c1jg   0 1jg   > C0 63 31 6A 67 02 00 00 30 08 31 6A 67 02 00 00 
{281} normal block at 0x000002676A316550, 16 bytes long.
 Data: <&#208;v1jg           > D0 76 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002676A316870, 16 bytes long.
 Data: <&#168;v1jg           > A8 76 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002676A310350, 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 0x000002676A316410, 16 bytes long.
 Data: < v1jg           > 80 76 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002676A3102F0, 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 0x000002676A3165A0, 16 bytes long.
 Data: <&#200;u1jg           > C8 75 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002676A316F00, 16 bytes long.
 Data: <&#160;u1jg           > A0 75 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002676A317220, 16 bytes long.
 Data: <xu1jg           > 78 75 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002676A3167D0, 16 bytes long.
 Data: <Pu1jg           > 50 75 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002676A316B40, 16 bytes long.
 Data: <(u1jg           > 28 75 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002676A316B90, 16 bytes long.
 Data: < u1jg           > 00 75 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002676A316AF0, 16 bytes long.
 Data: < T1jg           > 90 54 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002676A315490, 40 bytes long.
 Data: <&#240;j1jg    &#182; lg   > F0 6A 31 6A 67 02 00 00 20 B6 18 6C 67 02 00 00 
{267} normal block at 0x000002676A316FA0, 16 bytes long.
 Data: <&#224;t1jg           > E0 74 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002676A3166E0, 16 bytes long.
 Data: <&#184;t1jg           > B8 74 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002676A310170, 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 0x000002676A316CD0, 16 bytes long.
 Data: < t1jg           > 90 74 31 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002676A317490, 992 bytes long.
 Data: <&#208;l1jg   p 1jg   > D0 6C 31 6A 67 02 00 00 70 01 31 6A 67 02 00 00 
{99} normal block at 0x000002676A3106B0, 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 0x000002676A30E080, 16 bytes long.
 Data: <0 0jg           > 30 07 30 6A 67 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002676A300730, 40 bytes long.
 Data: < &#224;0jg   &#176; 1jg   > 80 E0 30 6A 67 02 00 00 B0 06 31 6A 67 02 00 00 
{76} normal block at 0x000002676A30DEA0, 16 bytes long.
 Data: < &#234;&#135;>&#247;           > 80 EA 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002676A30DD60, 16 bytes long.
 Data: <@&#233;&#135;>&#247;           > 40 E9 87 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002676A30E670, 16 bytes long.
 Data: <&#248;W&#132;>&#247;           > F8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002676A30DDB0, 16 bytes long.
 Data: <&#216;W&#132;>&#247;           > D8 57 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002676A30E3F0, 16 bytes long.
 Data: <P &#132;>&#247;           > 50 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002676A30E2B0, 16 bytes long.
 Data: <0 &#132;>&#247;           > 30 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002676A30E260, 16 bytes long.
 Data: <&#224; &#132;>&#247;           > E0 02 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002676A30E530, 16 bytes long.
 Data: <  &#132;>&#247;           > 10 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002676A30DBD0, 16 bytes long.
 Data: <p &#132;>&#247;           > 70 04 84 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002676A30E3A0, 16 bytes long.
 Data: < &#192;&#130;>&#247;           > 18 C0 82 3E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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