Task 38684436

Name test_87-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND9344_0
Workunit 31625951
Created 27 Oct 2026, 16:20:53 UTC
Sent 27 Oct 2026, 16:20:58 UTC
Report deadline 1 Nov 2026, 16:20:58 UTC
Received 27 Oct 2026, 17:08:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620057
Run time 46 min 14 sec
CPU time 40 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 692.79 MB
Peak swap size 5.21 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:22:23 (17744): wrapper (7.9.26016): starting
18:22:23 (17744): 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
18:22:25 (17744): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:22:25 (17744): 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
19:07:26 (17744): C:/Windows/system32/cmd.exe exited; CPU time 2423.953125
19:07:26 (17744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 40363397 bytes.
Dumping objects ->
{3835181} normal block at 0x0000022FCEC43ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000022FCEC43A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000022FCEC43DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835148} normal block at 0x0000022FCEC43E60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x0000022FCEC43D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835106} normal block at 0x0000022FD080D590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835093} normal block at 0x0000022FCEC3A5A0, 8 bytes long.
 Data: <  e&#208;/   > 00 00 65 D0 2F 02 00 00 
{3833945} normal block at 0x0000022FCEC3A500, 8 bytes long.
 Data: <&#160;L&#146;&#208;/   > A0 4C 92 D0 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022FCEC2F150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022FCEC2E4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000022FCEC44EA0, 16 bytes long.
 Data: < T&#196;&#206;/           > 18 54 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022FCEC44E50, 16 bytes long.
 Data: <&#240;S&#196;&#206;/           > F0 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022FCEC3D160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000022FCEC44AE0, 16 bytes long.
 Data: <&#200;S&#196;&#206;/           > C8 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022FCEC44D10, 16 bytes long.
 Data: <&#160;S&#196;&#206;/           > A0 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022FCEC449A0, 16 bytes long.
 Data: <xS&#196;&#206;/           > 78 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022FCEC44CC0, 16 bytes long.
 Data: <PS&#196;&#206;/           > 50 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022FCEC43B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000022FCEC45080, 16 bytes long.
 Data: <&#184;&#211;&#194;&#206;/           > B8 D3 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022FCEC3D3A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000022FCEC44C20, 16 bytes long.
 Data: < &#211;&#194;&#206;/           > 90 D3 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022FCEC44310, 16 bytes long.
 Data: <h&#211;&#194;&#206;/           > 68 D3 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022FCEC444A0, 16 bytes long.
 Data: <@&#211;&#194;&#206;/           > 40 D3 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022FCEC44680, 16 bytes long.
 Data: < &#211;&#194;&#206;/           > 18 D3 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022FCEC45030, 16 bytes long.
 Data: <&#240;&#210;&#194;&#206;/           > F0 D2 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022FCEC44D60, 16 bytes long.
 Data: <&#200;&#210;&#194;&#206;/           > C8 D2 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022FCEC3DAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000022FCEC445E0, 16 bytes long.
 Data: <&#160;&#210;&#194;&#206;/           > A0 D2 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022FCEC2D2A0, 320 bytes long.
 Data: <&#224;E&#196;&#206;/   &#192;&#218;&#195;&#206;/   > E0 45 C4 CE 2F 02 00 00 C0 DA C3 CE 2F 02 00 00 
{268} normal block at 0x0000022FCEC44E00, 16 bytes long.
 Data: <0S&#196;&#206;/           > 30 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022FCEC44590, 16 bytes long.
 Data: < S&#196;&#206;/           > 08 53 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022FCEC3D4C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000022FCEC44C70, 16 bytes long.
 Data: <&#224;R&#196;&#206;/           > E0 52 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022FCEC3D820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000022FCEC44A90, 16 bytes long.
 Data: <(R&#196;&#206;/           > 28 52 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022FCEC449F0, 16 bytes long.
 Data: < R&#196;&#206;/           > 00 52 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022FCEC44450, 16 bytes long.
 Data: <&#216;Q&#196;&#206;/           > D8 51 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022FCEC448B0, 16 bytes long.
 Data: <&#176;Q&#196;&#206;/           > B0 51 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022FCEC44FE0, 16 bytes long.
 Data: < Q&#196;&#206;/           > 88 51 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022FCEC44950, 16 bytes long.
 Data: <`Q&#196;&#206;/           > 60 51 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022FCEC44BD0, 16 bytes long.
 Data: <@?&#196;&#206;/           > 40 3F C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022FCEC43F40, 40 bytes long.
 Data: <&#208;K&#196;&#206;/    &#213; &#208;/   > D0 4B C4 CE 2F 02 00 00 90 D5 80 D0 2F 02 00 00 
{254} normal block at 0x0000022FCEC44B80, 16 bytes long.
 Data: <@Q&#196;&#206;/           > 40 51 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022FCEC44DB0, 16 bytes long.
 Data: < Q&#196;&#206;/           > 18 51 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022FCEC3DE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000022FCEC44F90, 16 bytes long.
 Data: <&#240;P&#196;&#206;/           > F0 50 C4 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000022FCEC450F0, 992 bytes long.
 Data: < O&#196;&#206;/    &#222;&#195;&#206;/   > 90 4F C4 CE 2F 02 00 00 20 DE C3 CE 2F 02 00 00 
{86} normal block at 0x0000022FCEC3DDC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000022FCEC3AA00, 16 bytes long.
 Data: <&#224;&#227;&#194;&#206;/           > E0 E3 C2 CE 2F 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000022FCEC2E3E0, 40 bytes long.
 Data: < &#170;&#195;&#206;/   &#192;&#221;&#195;&#206;/   > 00 AA C3 CE 2F 02 00 00 C0 DD C3 CE 2F 02 00 00 
{63} normal block at 0x0000022FCEC3A870, 16 bytes long.
 Data: < &#234; &#225;&#247;           > 80 EA 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022FCEC3A820, 16 bytes long.
 Data: <@&#233; &#225;&#247;           > 40 E9 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022FCEC3A460, 16 bytes long.
 Data: <&#248;W&#150;&#225;&#247;           > F8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022FCEC3A410, 16 bytes long.
 Data: <&#216;W&#150;&#225;&#247;           > D8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022FCEC3A2D0, 16 bytes long.
 Data: <P &#150;&#225;&#247;           > 50 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022FCEC3AFF0, 16 bytes long.
 Data: <0 &#150;&#225;&#247;           > 30 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022FCEC3A3C0, 16 bytes long.
 Data: <&#224; &#150;&#225;&#247;           > E0 02 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022FCEC3AC30, 16 bytes long.
 Data: <  &#150;&#225;&#247;           > 10 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022FCEC3AF00, 16 bytes long.
 Data: <p &#150;&#225;&#247;           > 70 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000022FCEC3A960, 16 bytes long.
 Data: < &#192;&#148;&#225;&#247;           > 18 C0 94 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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