Task 38678069

Name test_958-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND8057_0
Workunit 31619911
Created 26 Oct 2026, 16:17:13 UTC
Sent 26 Oct 2026, 16:17:16 UTC
Report deadline 31 Oct 2026, 16:17:16 UTC
Received 26 Oct 2026, 16:49:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616901
Run time 31 min 23 sec
CPU time 29 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,398.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.77 MB
Peak swap size 12.94 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:19:01 (17788): wrapper (7.9.26016): starting
19:19:01 (17788): 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
19:19:02 (17788): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:19:02 (17788): 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
19:49:03 (17788): C:/Windows/system32/cmd.exe exited; CPU time 1781.828125
19:49:03 (17788): 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: 32106595 bytes.
Dumping objects ->
{3835298} normal block at 0x000001B339DDCB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001B339DDC570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001B339DDC2D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835265} normal block at 0x000001B339DDC340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001B338144B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835223} normal block at 0x000001B339E29400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000001B3381A93F0, 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) : {3835209} normal block at 0x000001B33813D0D0, 8 bytes long.
 Data: <   8&#179;   > 00 00 0F 38 B3 01 00 00 
{3834580} normal block at 0x000001B3381AA020, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001B33813D800, 8 bytes long.
 Data: < C 8&#179;   > 00 43 14 38 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B338141320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B33812F1E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001B3381459C0, 16 bytes long.
 Data: <Xg 8&#179;           > 58 67 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B3381457E0, 16 bytes long.
 Data: <0g 8&#179;           > 30 67 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B33813FCD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001B3381455B0, 16 bytes long.
 Data: < g 8&#179;           > 08 67 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B3381463C0, 16 bytes long.
 Data: <&#224;f 8&#179;           > E0 66 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B338145C90, 16 bytes long.
 Data: <&#184;f 8&#179;           > B8 66 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B338145A60, 16 bytes long.
 Data: < f 8&#179;           > 90 66 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B338144F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001B338145920, 16 bytes long.
 Data: <&#168;&#183; 8&#179;           > A8 B7 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B33813EE30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001B338145510, 16 bytes long.
 Data: < &#183; 8&#179;           > 80 B7 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B338145F10, 16 bytes long.
 Data: <X&#183; 8&#179;           > 58 B7 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B338145FB0, 16 bytes long.
 Data: <0&#183; 8&#179;           > 30 B7 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B3381454C0, 16 bytes long.
 Data: < &#183; 8&#179;           > 08 B7 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B338146370, 16 bytes long.
 Data: <&#224;&#182; 8&#179;           > E0 B6 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B338145E70, 16 bytes long.
 Data: <&#184;&#182; 8&#179;           > B8 B6 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B33813F9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001B338145740, 16 bytes long.
 Data: < &#182; 8&#179;           > 90 B6 12 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B33812B690, 320 bytes long.
 Data: <@W 8&#179;   &#208;&#249; 8&#179;   > 40 57 14 38 B3 01 00 00 D0 F9 13 38 B3 01 00 00 
{278} normal block at 0x000001B338145970, 16 bytes long.
 Data: <pf 8&#179;           > 70 66 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B3381462D0, 16 bytes long.
 Data: <Hf 8&#179;           > 48 66 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B33813F490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001B338145D80, 16 bytes long.
 Data: < f 8&#179;           > 20 66 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B33813FAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001B338146280, 16 bytes long.
 Data: <he 8&#179;           > 68 65 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B338145790, 16 bytes long.
 Data: <@e 8&#179;           > 40 65 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B338146320, 16 bytes long.
 Data: < e 8&#179;           > 18 65 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B338146230, 16 bytes long.
 Data: <&#240;d 8&#179;           > F0 64 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B3381458D0, 16 bytes long.
 Data: <&#200;d 8&#179;           > C8 64 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B3381461E0, 16 bytes long.
 Data: <&#160;d 8&#179;           > A0 64 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B338145E20, 16 bytes long.
 Data: <&#160;M 8&#179;           > A0 4D 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B338144DA0, 40 bytes long.
 Data: < ^ 8&#179;    &#148;&#226;9&#179;   > 20 5E 14 38 B3 01 00 00 00 94 E2 39 B3 01 00 00 
{264} normal block at 0x000001B338145EC0, 16 bytes long.
 Data: < d 8&#179;           > 80 64 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B338145F60, 16 bytes long.
 Data: <Xd 8&#179;           > 58 64 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B33813EE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001B338146190, 16 bytes long.
 Data: <0d 8&#179;           > 30 64 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B338146430, 992 bytes long.
 Data: < a 8&#179;    &#238; 8&#179;   > 90 61 14 38 B3 01 00 00 90 EE 13 38 B3 01 00 00 
{96} normal block at 0x000001B33813FA30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001B33813D080, 16 bytes long.
 Data: <&#176;I 8&#179;           > B0 49 14 38 B3 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001B3381449B0, 40 bytes long.
 Data: < &#208; 8&#179;   0&#250; 8&#179;   > 80 D0 13 38 B3 01 00 00 30 FA 13 38 B3 01 00 00 
{73} normal block at 0x000001B33813DB70, 16 bytes long.
 Data: < &#234;gQ&#247;           > 80 EA 67 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B33813D300, 16 bytes long.
 Data: <@&#233;gQ&#247;           > 40 E9 67 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B33813D8A0, 16 bytes long.
 Data: <&#248;WdQ&#247;           > F8 57 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B33813D6C0, 16 bytes long.
 Data: <&#216;WdQ&#247;           > D8 57 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B33813DDF0, 16 bytes long.
 Data: <P dQ&#247;           > 50 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B33813DD50, 16 bytes long.
 Data: <0 dQ&#247;           > 30 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B33813D580, 16 bytes long.
 Data: <&#224; dQ&#247;           > E0 02 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B33813D5D0, 16 bytes long.
 Data: <  dQ&#247;           > 10 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B33813D3F0, 16 bytes long.
 Data: <p dQ&#247;           > 70 04 64 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B33813DCB0, 16 bytes long.
 Data: < &#192;bQ&#247;           > 18 C0 62 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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