Task 38647547

Name test_439-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND1463_0
Workunit 31592276
Created 23 Oct 2026, 20:13:04 UTC
Sent 23 Oct 2026, 20:24:03 UTC
Report deadline 28 Oct 2026, 20:24:03 UTC
Received 24 Oct 2026, 1:25:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653921
Run time 1 hours 7 min 6 sec
CPU time 1 hours 7 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,101.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.81 MB
Peak swap size 6.83 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:09:12 (36636): wrapper (7.9.26016): starting
03:09:12 (36636): 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
04:12:34 (36636): Library/usr/bin/tar.exe exited; CPU time 0.187500
04:12:34 (36636): 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
06:24:32 (36636): C:/Windows/system32/cmd.exe exited; CPU time 4026.234375
06:24:32 (36636): 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: 216992733 bytes.
Dumping objects ->
{3835177} normal block at 0x00000271CFA9ACF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x00000271CFA9AC80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x00000271CFA9A190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x00000271CFA9A120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x00000271CFA9A7B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x00000271D1610F10, 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) : {3835089} normal block at 0x00000271CFA772A0, 8 bytes long.
 Data: <  &#163;&#207;q   > 00 00 A3 CF 71 02 00 00 
{3833949} normal block at 0x00000271CFA775C0, 8 bytes long.
 Data: <&#208;&#223;^&#209;q   > D0 DF 5E D1 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000271CFA75940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271CFA76B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000271CFA77ED0, 16 bytes long.
 Data: <&#216;n&#167;&#207;q           > D8 6E A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271CFA77C00, 16 bytes long.
 Data: <&#176;n&#167;&#207;q           > B0 6E A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000271CFA69DE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000271CFA777F0, 16 bytes long.
 Data: < n&#167;&#207;q           > 88 6E A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271CFA73120, 16 bytes long.
 Data: <`n&#167;&#207;q           > 60 6E A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000271CFA733F0, 16 bytes long.
 Data: <8n&#167;&#207;q           > 38 6E A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271CFA73D00, 16 bytes long.
 Data: < n&#167;&#207;q           > 10 6E A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000271CFA71820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000271CFA731C0, 16 bytes long.
 Data: < j&#167;&#207;q           > 98 6A A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271CFA6A320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000271CFA73C60, 16 bytes long.
 Data: <pj&#167;&#207;q           > 70 6A A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000271CFA73BC0, 16 bytes long.
 Data: <Hj&#167;&#207;q           > 48 6A A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271CFA73B70, 16 bytes long.
 Data: < j&#167;&#207;q           > 20 6A A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271CFA73030, 16 bytes long.
 Data: <&#248;i&#167;&#207;q           > F8 69 A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000271CFA72FE0, 16 bytes long.
 Data: <&#208;i&#167;&#207;q           > D0 69 A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271CFA73AD0, 16 bytes long.
 Data: <&#168;i&#167;&#207;q           > A8 69 A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000271CFA69C60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000271CFA739E0, 16 bytes long.
 Data: <&#128;i&#167;&#207;q           > 80 69 A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271CFA76980, 320 bytes long.
 Data: <&#224;9&#167;&#207;q   `&#156;&#166;&#207;q   > E0 39 A7 CF 71 02 00 00 60 9C A6 CF 71 02 00 00 
{270} normal block at 0x00000271CFA738F0, 16 bytes long.
 Data: <&#240;m&#167;&#207;q           > F0 6D A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271CFA73DA0, 16 bytes long.
 Data: <&#200;m&#167;&#207;q           > C8 6D A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000271CFA69A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000271CFA73CB0, 16 bytes long.
 Data: <&#160;m&#167;&#207;q           > A0 6D A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271CFA69CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000271CFA738A0, 16 bytes long.
 Data: <&#232;l&#167;&#207;q           > E8 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000271CFA73800, 16 bytes long.
 Data: <&#192;l&#167;&#207;q           > C0 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271CFA73170, 16 bytes long.
 Data: < l&#167;&#207;q           > 98 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000271CFA737B0, 16 bytes long.
 Data: <pl&#167;&#207;q           > 70 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000271CFA73710, 16 bytes long.
 Data: <Hl&#167;&#207;q           > 48 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271CFA73670, 16 bytes long.
 Data: < l&#167;&#207;q           > 20 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000271CFA73580, 16 bytes long.
 Data: <&#128; &#167;&#207;q           > 80 1C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000271CFA71C80, 40 bytes long.
 Data: <&#128;5&#167;&#207;q     a&#209;q   > 80 35 A7 CF 71 02 00 00 10 0F 61 D1 71 02 00 00 
{256} normal block at 0x00000271CFA734E0, 16 bytes long.
 Data: < l&#167;&#207;q           > 00 6C A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000271CFA736C0, 16 bytes long.
 Data: <&#216;k&#167;&#207;q           > D8 6B A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000271CFA6A5C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000271CFA730D0, 16 bytes long.
 Data: <&#176;k&#167;&#207;q           > B0 6B A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000271CFA76BB0, 992 bytes long.
 Data: <&#208;0&#167;&#207;q   &#192;&#165;&#166;&#207;q   > D0 30 A7 CF 71 02 00 00 C0 A5 A6 CF 71 02 00 00 
{88} normal block at 0x00000271CFA699C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000271CFA73350, 16 bytes long.
 Data: <&#208; &#167;&#207;q           > D0 1D A7 CF 71 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000271CFA71DD0, 40 bytes long.
 Data: <P3&#167;&#207;q   &#192; &#166;&#207;q   > 50 33 A7 CF 71 02 00 00 C0 99 A6 CF 71 02 00 00 
{65} normal block at 0x00000271CFA735D0, 16 bytes long.
 Data: <&#128;&#234;&#211;&#168;&#247;           > 80 EA D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000271CFA73E90, 16 bytes long.
 Data: <@&#233;&#211;&#168;&#247;           > 40 E9 D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000271CFA73E40, 16 bytes long.
 Data: <&#248;W&#208;&#168;&#247;           > F8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000271CFA73DF0, 16 bytes long.
 Data: <&#216;W&#208;&#168;&#247;           > D8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000271CFA678F0, 16 bytes long.
 Data: <P &#208;&#168;&#247;           > 50 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000271CFA678A0, 16 bytes long.
 Data: <0 &#208;&#168;&#247;           > 30 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000271CFA67800, 16 bytes long.
 Data: <&#224; &#208;&#168;&#247;           > E0 02 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000271CFA67E40, 16 bytes long.
 Data: <  &#208;&#168;&#247;           > 10 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000271CFA67B70, 16 bytes long.
 Data: <p &#208;&#168;&#247;           > 70 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000271CFA67710, 16 bytes long.
 Data: < &#192;&#206;&#168;&#247;           > 18 C0 CE A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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