Task 38679204

Name test_795-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND8987_1
Workunit 31620321
Created 26 Oct 2026, 19:48:56 UTC
Sent 26 Oct 2026, 19:48:59 UTC
Report deadline 31 Oct 2026, 19:48:59 UTC
Received 26 Oct 2026, 20:15:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654804
Run time 21 min 30 sec
CPU time 21 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,599.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.33 MB
Peak swap size 6.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:52:09 (9748): wrapper (7.9.26016): starting
15:52:09 (9748): 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
15:52:10 (9748): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:52:10 (9748): 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: Exiting with failure status due to previous errors
16:14:01 (9748): C:/Windows/system32/cmd.exe exited; CPU time 1263.140625
16:14:01 (9748): 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: 22993173 bytes.
Dumping objects ->
{3835256} normal block at 0x0000026C1BC88640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000026C1BC88950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x0000026C1BC885D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835223} normal block at 0x0000026C1BC89050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000026C1BC88AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835181} normal block at 0x0000026C1DCCE5A0, 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) : {3835168} normal block at 0x0000026C1BC5C980, 8 bytes long.
 Data: <  " l   > 00 00 22 1C 6C 02 00 00 
{3833967} normal block at 0x0000026C1BC5C930, 8 bytes long.
 Data: < -&#198; l   > 00 2D C6 1B 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026C1BC2E4D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026C1BC62A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000026C1BC65020, 16 bytes long.
 Data: <&#184;b&#198; l           > B8 62 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026C1BC65430, 16 bytes long.
 Data: < b&#198; l           > 90 62 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026C1BC55820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000026C1BC658E0, 16 bytes long.
 Data: <hb&#198; l           > 68 62 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026C1BC652A0, 16 bytes long.
 Data: <@b&#198; l           > 40 62 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026C1BC65200, 16 bytes long.
 Data: < b&#198; l           > 18 62 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026C1BC651B0, 16 bytes long.
 Data: <&#240;a&#198; l           > F0 61 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026C1BC5E670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000026C1BC65660, 16 bytes long.
 Data: < &#191;&#194; l           > 98 BF C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026C1BC55640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000026C1BC65340, 16 bytes long.
 Data: <p&#191;&#194; l           > 70 BF C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C1BC65890, 16 bytes long.
 Data: <H&#191;&#194; l           > 48 BF C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026C1BC657F0, 16 bytes long.
 Data: < &#191;&#194; l           > 20 BF C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026C1BC65700, 16 bytes long.
 Data: <&#248;&#190;&#194; l           > F8 BE C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026C1BC65930, 16 bytes long.
 Data: <&#208;&#190;&#194; l           > D0 BE C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026C1BC65070, 16 bytes long.
 Data: <&#168;&#190;&#194; l           > A8 BE C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026C1BC55CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000026C1BC65980, 16 bytes long.
 Data: < &#190;&#194; l           > 80 BE C2 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026C1BC2BE80, 320 bytes long.
 Data: < Y&#198; l   &#160;\&#197; l   > 80 59 C6 1B 6C 02 00 00 A0 5C C5 1B 6C 02 00 00 
{279} normal block at 0x0000026C1BC653E0, 16 bytes long.
 Data: <&#208;a&#198; l           > D0 61 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026C1BC65840, 16 bytes long.
 Data: <&#168;a&#198; l           > A8 61 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026C1BC56300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000026C1BC65610, 16 bytes long.
 Data: < a&#198; l           > 80 61 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C1BC56240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000026C1BC65E80, 16 bytes long.
 Data: <&#200;`&#198; l           > C8 60 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026C1BC65A20, 16 bytes long.
 Data: <&#160;`&#198; l           > A0 60 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C1BC65CF0, 16 bytes long.
 Data: <x`&#198; l           > 78 60 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026C1BC65160, 16 bytes long.
 Data: <P`&#198; l           > 50 60 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026C1BC65F20, 16 bytes long.
 Data: <(`&#198; l           > 28 60 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C1BC65250, 16 bytes long.
 Data: < `&#198; l           > 00 60 C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C1BC659D0, 16 bytes long.
 Data: < &#229;&#197; l           > 20 E5 C5 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026C1BC5E520, 40 bytes long.
 Data: <&#208;Y&#198; l   &#160;&#229;&#204; l   > D0 59 C6 1B 6C 02 00 00 A0 E5 CC 1D 6C 02 00 00 
{265} normal block at 0x0000026C1BC650C0, 16 bytes long.
 Data: <&#224;_&#198; l           > E0 5F C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C1BC65570, 16 bytes long.
 Data: <&#184;_&#198; l           > B8 5F C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026C1BC557C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000026C1BC65520, 16 bytes long.
 Data: < _&#198; l           > 90 5F C6 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026C1BC65F90, 992 bytes long.
 Data: < U&#198; l   &#192;W&#197; l   > 20 55 C6 1B 6C 02 00 00 C0 57 C5 1B 6C 02 00 00 
{97} normal block at 0x0000026C1BC55C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000026C1BC5CCA0, 16 bytes long.
 Data: < &#230;&#197; l           > 00 E6 C5 1B 6C 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026C1BC5E600, 40 bytes long.
 Data: <&#160;&#204;&#197; l   @\&#197; l   > A0 CC C5 1B 6C 02 00 00 40 5C C5 1B 6C 02 00 00 
{74} normal block at 0x0000026C1BC5CB60, 16 bytes long.
 Data: < &#234;&#167;U&#247;           > 80 EA A7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026C1BC5C7F0, 16 bytes long.
 Data: <@&#233;&#167;U&#247;           > 40 E9 A7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026C1BC5CC50, 16 bytes long.
 Data: <&#248;W&#164;U&#247;           > F8 57 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026C1BC5CA70, 16 bytes long.
 Data: <&#216;W&#164;U&#247;           > D8 57 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026C1BC5C0C0, 16 bytes long.
 Data: <P &#164;U&#247;           > 50 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026C1BC5CDE0, 16 bytes long.
 Data: <0 &#164;U&#247;           > 30 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026C1BC5C610, 16 bytes long.
 Data: <&#224; &#164;U&#247;           > E0 02 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026C1BC5CD90, 16 bytes long.
 Data: <  &#164;U&#247;           > 10 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026C1BC5C6B0, 16 bytes long.
 Data: <p &#164;U&#247;           > 70 04 A4 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026C1BC5C7A0, 16 bytes long.
 Data: < &#192;&#162;U&#247;           > 18 C0 A2 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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