Task 38675497

Name test_806-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND8652_0
Workunit 31617468
Created 26 Oct 2026, 8:27:37 UTC
Sent 26 Oct 2026, 8:27:39 UTC
Report deadline 31 Oct 2026, 8:27:39 UTC
Received 26 Oct 2026, 10:34:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 54 min 42 sec
CPU time 1 hours 41 min 47 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 665.02 MB
Peak swap size 2.18 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:42:11 (2568): wrapper (7.9.26016): starting
02:42:11 (2568): 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
02:42:16 (2568): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:42:16 (2568): 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\3\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\3\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
04:34:12 (2568): C:/Windows/system32/cmd.exe exited; CPU time 6107.500000
04:34:12 (2568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 72565917 bytes.
Dumping objects ->
{3835251} normal block at 0x000002A494712920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002A494713250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002A494712760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002A494712680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002A494712C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002A49478D480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002A492C93B40, 235 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) : {3835162} normal block at 0x000002A492C88870, 8 bytes long.
 Data: <  W&#148;&#164;   > 00 00 57 94 A4 02 00 00 
{3834555} normal block at 0x000002A492C94850, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002A492C88280, 8 bytes long.
 Data: <P?&#131;&#148;&#164;   > 50 3F 83 94 A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002A492C91920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A492C75BC0, 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 0x000002A492C93450, 16 bytes long.
 Data: <(N&#201;&#146;&#164;           > 28 4E C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A492C933B0, 16 bytes long.
 Data: < N&#201;&#146;&#164;           > 00 4E C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A492C8ED10, 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 0x000002A492C93130, 16 bytes long.
 Data: <&#216;M&#201;&#146;&#164;           > D8 4D C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A492C930E0, 16 bytes long.
 Data: <&#176;M&#201;&#146;&#164;           > B0 4D C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A492C93090, 16 bytes long.
 Data: < M&#201;&#146;&#164;           > 88 4D C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A492C93040, 16 bytes long.
 Data: <`M&#201;&#146;&#164;           > 60 4D C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A492C8CDD0, 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 0x000002A492C92A50, 16 bytes long.
 Data: <X[&#199;&#146;&#164;           > 58 5B C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A492C8E230, 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 0x000002A492C92870, 16 bytes long.
 Data: <0[&#199;&#146;&#164;           > 30 5B C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A492C92A00, 16 bytes long.
 Data: < [&#199;&#146;&#164;           > 08 5B C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A492C929B0, 16 bytes long.
 Data: <&#224;Z&#199;&#146;&#164;           > E0 5A C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A492C92910, 16 bytes long.
 Data: <&#184;Z&#199;&#146;&#164;           > B8 5A C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A492C93360, 16 bytes long.
 Data: < Z&#199;&#146;&#164;           > 90 5A C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A492C93180, 16 bytes long.
 Data: <hZ&#199;&#146;&#164;           > 68 5A C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A492C8EA10, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002A492C92820, 16 bytes long.
 Data: <@Z&#199;&#146;&#164;           > 40 5A C7 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A492C75A40, 320 bytes long.
 Data: < (&#201;&#146;&#164;    &#234;&#200;&#146;&#164;   > 20 28 C9 92 A4 02 00 00 10 EA C8 92 A4 02 00 00 
{268} normal block at 0x000002A492C935E0, 16 bytes long.
 Data: <@M&#201;&#146;&#164;           > 40 4D C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A492C92FF0, 16 bytes long.
 Data: < M&#201;&#146;&#164;           > 18 4D C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A492C8E0B0, 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 0x000002A492C92E60, 16 bytes long.
 Data: <&#240;L&#201;&#146;&#164;           > F0 4C C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A492C8EB90, 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 0x000002A492C92D20, 16 bytes long.
 Data: <8L&#201;&#146;&#164;           > 38 4C C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A492C928C0, 16 bytes long.
 Data: < L&#201;&#146;&#164;           > 10 4C C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A492C93270, 16 bytes long.
 Data: <&#232;K&#201;&#146;&#164;           > E8 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A492C92CD0, 16 bytes long.
 Data: <&#192;K&#201;&#146;&#164;           > C0 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A492C92FA0, 16 bytes long.
 Data: < K&#201;&#146;&#164;           > 98 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A492C92D70, 16 bytes long.
 Data: <pK&#201;&#146;&#164;           > 70 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A492C92F00, 16 bytes long.
 Data: <@&#206;&#200;&#146;&#164;           > 40 CE C8 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A492C8CE40, 40 bytes long.
 Data: < /&#201;&#146;&#164;    &#212;x&#148;&#164;   > 00 2F C9 92 A4 02 00 00 80 D4 78 94 A4 02 00 00 
{254} normal block at 0x000002A492C92C30, 16 bytes long.
 Data: <PK&#201;&#146;&#164;           > 50 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A492C93310, 16 bytes long.
 Data: <(K&#201;&#146;&#164;           > 28 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A492C8E2F0, 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 0x000002A492C92730, 16 bytes long.
 Data: < K&#201;&#146;&#164;           > 00 4B C9 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002A492C94B00, 992 bytes long.
 Data: <0'&#201;&#146;&#164;   &#240;&#226;&#200;&#146;&#164;   > 30 27 C9 92 A4 02 00 00 F0 E2 C8 92 A4 02 00 00 
{86} normal block at 0x000002A492C8E170, 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 0x000002A492C88730, 16 bytes long.
 Data: <&#160;&#210;&#200;&#146;&#164;           > A0 D2 C8 92 A4 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002A492C8D2A0, 40 bytes long.
 Data: <0&#135;&#200;&#146;&#164;   p&#225;&#200;&#146;&#164;   > 30 87 C8 92 A4 02 00 00 70 E1 C8 92 A4 02 00 00 
{63} normal block at 0x000002A492C88820, 16 bytes long.
 Data: < &#234;&#201;^&#247;           > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A492C88D20, 16 bytes long.
 Data: <@&#233;&#201;^&#247;           > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A492C88230, 16 bytes long.
 Data: <&#248;W&#198;^&#247;           > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A492C887D0, 16 bytes long.
 Data: <&#216;W&#198;^&#247;           > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A492C88780, 16 bytes long.
 Data: <P &#198;^&#247;           > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A492C88690, 16 bytes long.
 Data: <0 &#198;^&#247;           > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A492C88460, 16 bytes long.
 Data: <&#224; &#198;^&#247;           > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A492C884B0, 16 bytes long.
 Data: <  &#198;^&#247;           > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A492C88320, 16 bytes long.
 Data: <p &#198;^&#247;           > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002A492C88190, 16 bytes long.
 Data: < &#192;&#196;^&#247;           > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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