Task 38665694

Name test_735-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND9657_0
Workunit 31608767
Created 25 Oct 2026, 1:26:15 UTC
Sent 25 Oct 2026, 1:58:33 UTC
Report deadline 30 Oct 2026, 1:58:33 UTC
Received 25 Oct 2026, 6:54:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631132
Run time 4 hours 55 min 20 sec
CPU time 4 hours 36 min 27 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 22,068.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.18 MB
Peak swap size 6.89 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:59:44 (1644): wrapper (7.9.26016): starting
10:59:44 (1644): 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
10:59:45 (1644): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:45 (1644): 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\16\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\16\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
15:54:14 (1644): C:/Windows/system32/cmd.exe exited; CPU time 16587.984375
15:54:14 (1644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 308591195 bytes.
Dumping objects ->
{3835523} normal block at 0x0000027BBFF5C420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000027BBFF5C6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x0000027BBFF5CB20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x0000027BBFF5C2D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000027BBDFB47E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x0000027BBFFA5200, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000027BC00032C0, 180 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) : {3835434} normal block at 0x0000027BBDFAF400, 8 bytes long.
 Data: <   &#189;{   > 00 00 F8 BD 7B 02 00 00 
{3834732} normal block at 0x0000027BC00033B0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000027BBDFAEBE0, 8 bytes long.
 Data: <&#176;A &#192;{   > B0 41 00 C0 7B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027BBDFB0D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027BBDFA6C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000027BBDFB6200, 16 bytes long.
 Data: <hh &#189;{           > 68 68 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027BBDFB59E0, 16 bytes long.
 Data: <@h &#189;{           > 40 68 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027BBDFB0040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000027BBDFB5C60, 16 bytes long.
 Data: < h &#189;{           > 18 68 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027BBDFB64D0, 16 bytes long.
 Data: < g &#189;{           > F0 67 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027BBDFB5580, 16 bytes long.
 Data: <&#200;g &#189;{           > C8 67 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027BBDFB5990, 16 bytes long.
 Data: < g &#189;{           > A0 67 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027BBDFB4A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000027BBDFB63E0, 16 bytes long.
 Data: <x&#181; &#189;{           > 78 B5 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027BBDFAF740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000027BBDFB60C0, 16 bytes long.
 Data: <P&#181; &#189;{           > 50 B5 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027BBDFB5F80, 16 bytes long.
 Data: <(&#181; &#189;{           > 28 B5 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027BBDFB5A30, 16 bytes long.
 Data: < &#181; &#189;{           > 00 B5 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027BBDFB5940, 16 bytes long.
 Data: <&#216;&#180; &#189;{           > D8 B4 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027BBDFB5F30, 16 bytes long.
 Data: <&#176;&#180; &#189;{           > B0 B4 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027BBDFB5710, 16 bytes long.
 Data: < &#180; &#189;{           > 88 B4 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027BBDFAF980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000027BBDFB6160, 16 bytes long.
 Data: <`&#180; &#189;{           > 60 B4 F9 BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027BBDF9B460, 320 bytes long.
 Data: <`a &#189;{      &#189;{   > 60 61 FB BD 7B 02 00 00 80 F9 FA BD 7B 02 00 00 
{276} normal block at 0x0000027BBDFB6480, 16 bytes long.
 Data: < g &#189;{           > 80 67 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027BBDFB61B0, 16 bytes long.
 Data: <Xg &#189;{           > 58 67 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027BBDFB0580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000027BBDFB5EE0, 16 bytes long.
 Data: <0g &#189;{           > 30 67 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027BBDFAFBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000027BBDFB6390, 16 bytes long.
 Data: <xf &#189;{           > 78 66 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027BBDFB58A0, 16 bytes long.
 Data: <Pf &#189;{           > 50 66 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027BBDFB5E90, 16 bytes long.
 Data: <(f &#189;{           > 28 66 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027BBDFB5850, 16 bytes long.
 Data: < f &#189;{           > 00 66 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027BBDFB6110, 16 bytes long.
 Data: <&#216;e &#189;{           > D8 65 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027BBDFB6070, 16 bytes long.
 Data: <&#176;e &#189;{           > B0 65 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027BBDFB5800, 16 bytes long.
 Data: <0I &#189;{           > 30 49 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027BBDFB4930, 40 bytes long.
 Data: < X &#189;{    R &#191;{   > 00 58 FB BD 7B 02 00 00 00 52 FA BF 7B 02 00 00 
{262} normal block at 0x0000027BBDFB5E40, 16 bytes long.
 Data: < e &#189;{           > 90 65 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027BBDFB5DF0, 16 bytes long.
 Data: <he &#189;{           > 68 65 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027BBDFAFB00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000027BBDFB6430, 16 bytes long.
 Data: <@e &#189;{           > 40 65 FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027BBDFB6540, 992 bytes long.
 Data: <0d &#189;{      &#189;{   > 30 64 FB BD 7B 02 00 00 00 FB FA BD 7B 02 00 00 
{94} normal block at 0x0000027BBDFAFB60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000027BBDFAEB40, 16 bytes long.
 Data: < M &#189;{           > 20 4D FB BD 7B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000027BBDFB4D20, 40 bytes long.
 Data: <@  &#189;{   `  &#189;{   > 40 EB FA BD 7B 02 00 00 60 FB FA BD 7B 02 00 00 
{69} normal block at 0x0000027BBDFAF180, 16 bytes long.
 Data: <   &#166;            > 80 EA F1 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027BBDFAEDC0, 16 bytes long.
 Data: <@  &#166;            > 40 E9 F1 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027BBDFAEAA0, 16 bytes long.
 Data: < W &#166;            > F8 57 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027BBDFAEB90, 16 bytes long.
 Data: <&#216;W &#166;            > D8 57 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027BBDFAF450, 16 bytes long.
 Data: <P  &#166;            > 50 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027BBDFAED70, 16 bytes long.
 Data: <0  &#166;            > 30 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027BBDFAE960, 16 bytes long.
 Data: <   &#166;            > E0 02 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027BBDFAED20, 16 bytes long.
 Data: <   &#166;            > 10 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027BBDFAF5E0, 16 bytes long.
 Data: <p  &#166;            > 70 04 EE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027BBDFAF1D0, 16 bytes long.
 Data: < &#192; &#166;            > 18 C0 EC A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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