Task 38673683

Name test_425-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND1249_0
Workunit 31615748
Created 26 Oct 2026, 3:07:20 UTC
Sent 26 Oct 2026, 3:07:24 UTC
Report deadline 31 Oct 2026, 3:07:24 UTC
Received 26 Oct 2026, 5:09:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 50 sec
CPU time 39 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.79 MB
Peak swap size 11.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:27:29 (13316): wrapper (7.9.26016): starting
06:27:29 (13316): 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
06:27:31 (13316): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:27:31 (13316): 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 'E:\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 'E:\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
07:07:37 (13316): C:/Windows/system32/cmd.exe exited; CPU time 2374.515625
07:07:37 (13316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 35821957 bytes.
Dumping objects ->
{3835234} normal block at 0x00000250DA512B90, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x00000250DA5126C0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000250DA5120A0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x00000250DA512810, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x00000250DA512340, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x00000250DA5BD390, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x00000250DA530810, 160 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) : {3835145} normal block at 0x00000250D89880A0, 8 bytes long.
 Data: <  <&#218;P   > 00 00 3C DA 50 02 00 00 
{3834544} normal block at 0x00000250DA530C70, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000250D8988550, 8 bytes long.
 Data: < :Q&#218;P   > 20 3A 51 DA 50 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000250D8991720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000250D897A750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000250D8992DF0, 16 bytes long.
 Data: <&#168;N &#216;P           > A8 4E 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000250D8992DA0, 16 bytes long.
 Data: < N &#216;P           > 80 4E 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000250D898EEB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000250D8993070, 16 bytes long.
 Data: <XN &#216;P           > 58 4E 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000250D8992D50, 16 bytes long.
 Data: <0N &#216;P           > 30 4E 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000250D8993480, 16 bytes long.
 Data: < N &#216;P           > 08 4E 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000250D8992D00, 16 bytes long.
 Data: <&#224;M &#216;P           > E0 4D 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000250D898CB60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000250D8992FD0, 16 bytes long.
 Data: <(&#221; &#216;P           > 28 DD 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000250D898ED90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000250D89927B0, 16 bytes long.
 Data: < &#221; &#216;P           > 00 DD 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000250D8992C10, 16 bytes long.
 Data: <&#216;&#220; &#216;P           > D8 DC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000250D8993020, 16 bytes long.
 Data: <&#176;&#220; &#216;P           > B0 DC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000250D8992CB0, 16 bytes long.
 Data: < &#220; &#216;P           > 88 DC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000250D8992C60, 16 bytes long.
 Data: <`&#220; &#216;P           > 60 DC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000250D8993660, 16 bytes long.
 Data: <8&#220; &#216;P           > 38 DC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000250D898E2B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000250D8992B70, 16 bytes long.
 Data: < &#220; &#216;P           > 10 DC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000250D898DC10, 320 bytes long.
 Data: <p+ &#216;P   &#176;&#226; &#216;P   > 70 2B 99 D8 50 02 00 00 B0 E2 98 D8 50 02 00 00 
{269} normal block at 0x00000250D8992AD0, 16 bytes long.
 Data: <&#192;M &#216;P           > C0 4D 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000250D8992F30, 16 bytes long.
 Data: < M &#216;P           > 98 4D 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000250D898E550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000250D8992A30, 16 bytes long.
 Data: <pM &#216;P           > 70 4D 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000250D898E430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000250D89932A0, 16 bytes long.
 Data: <&#184;L &#216;P           > B8 4C 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000250D8993200, 16 bytes long.
 Data: < L &#216;P           > 90 4C 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000250D8993430, 16 bytes long.
 Data: <hL &#216;P           > 68 4C 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000250D8993610, 16 bytes long.
 Data: <@L &#216;P           > 40 4C 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000250D8992800, 16 bytes long.
 Data: < L &#216;P           > 18 4C 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000250D8992EE0, 16 bytes long.
 Data: <&#240;K &#216;P           > F0 4B 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000250D8992F80, 16 bytes long.
 Data: < &#206; &#216;P           > 00 CE 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000250D898CE00, 40 bytes long.
 Data: < / &#216;P    &#211;[&#218;P   > 80 2F 99 D8 50 02 00 00 90 D3 5B DA 50 02 00 00 
{255} normal block at 0x00000250D8992E90, 16 bytes long.
 Data: <&#208;K &#216;P           > D0 4B 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000250D8992990, 16 bytes long.
 Data: <&#168;K &#216;P           > A8 4B 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000250D898EDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000250D8993700, 16 bytes long.
 Data: < K &#216;P           > 80 4B 99 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000250D8994B80, 992 bytes long.
 Data: < 7 &#216;P   &#240;&#237; &#216;P   > 00 37 99 D8 50 02 00 00 F0 ED 98 D8 50 02 00 00 
{87} normal block at 0x00000250D898E730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000250D8988050, 16 bytes long.
 Data: <@&#204; &#216;P           > 40 CC 98 D8 50 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000250D898CC40, 40 bytes long.
 Data: <P  &#216;P   0&#231; &#216;P   > 50 80 98 D8 50 02 00 00 30 E7 98 D8 50 02 00 00 
{64} normal block at 0x00000250D8988D20, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000250D8988640, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000250D89885F0, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000250D8988A50, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000250D89880F0, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000250D8988A00, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000250D8988190, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000250D8988320, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000250D8988820, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000250D89889B0, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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