Task 38687666

Name test_5-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND9486_0
Workunit 31629049
Created 28 Oct 2026, 9:05:53 UTC
Sent 28 Oct 2026, 9:05:58 UTC
Report deadline 2 Nov 2026, 9:05:58 UTC
Received 28 Oct 2026, 9:52:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626568
Run time 23 min 4 sec
CPU time 22 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.29 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:29:43 (27200): wrapper (7.9.26016): starting
10:29:43 (27200): 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
10:29:44 (27200): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:29:44 (27200): 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\8\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\8\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
10:52:08 (27200): C:/Windows/system32/cmd.exe exited; CPU time 1357.625000
10:52:08 (27200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 23821459 bytes.
Dumping objects ->
{3835329} normal block at 0x0000028FCDFFBF70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000028FCDFFBF00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000028FCDFFC0C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000028FCDFFB950, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000028FCDFFC280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000028FCE0346B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000028FCC1FECF0, 140 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) : {3835240} normal block at 0x0000028FCC19D880, 8 bytes long.
 Data: <  &#223;&#205;    > 00 00 DF CD 8F 02 00 00 
{3834594} normal block at 0x0000028FCC1FEE90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000028FCC19DAB0, 8 bytes long.
 Data: < \ &#204;    > 10 5C 1A CC 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028FCC1A0FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028FCC195E60, 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 0x0000028FCC1A71A0, 16 bytes long.
 Data: <&#200;v &#204;            > C8 76 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028FCC1A6E30, 16 bytes long.
 Data: <&#160;v &#204;            > A0 76 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028FCC19F160, 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 0x0000028FCC1A6B10, 16 bytes long.
 Data: <xv &#204;            > 78 76 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028FCC1A6CA0, 16 bytes long.
 Data: <Pv &#204;            > 50 76 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028FCC1A6FC0, 16 bytes long.
 Data: <(v &#204;            > 28 76 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028FCC1A68E0, 16 bytes long.
 Data: < v &#204;            > 00 76 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028FCC1A3720, 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 0x0000028FCC1A6F20, 16 bytes long.
 Data: <&#184;&#233; &#204;            > B8 E9 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028FCC19EB00, 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 0x0000028FCC1A7060, 16 bytes long.
 Data: < &#233; &#204;            > 90 E9 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028FCC1A63E0, 16 bytes long.
 Data: <h&#233; &#204;            > 68 E9 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028FCC1A7150, 16 bytes long.
 Data: <@&#233; &#204;            > 40 E9 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028FCC1A67A0, 16 bytes long.
 Data: < &#233; &#204;            > 18 E9 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028FCC1A6AC0, 16 bytes long.
 Data: <&#240;&#232; &#204;            > F0 E8 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028FCC1A6930, 16 bytes long.
 Data: <&#200;&#232; &#204;            > C8 E8 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028FCC19F640, 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 0x0000028FCC1A6750, 16 bytes long.
 Data: <&#160;&#232; &#204;            > A0 E8 18 CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028FCC18E8A0, 320 bytes long.
 Data: <Pg &#204;    @&#246; &#204;    > 50 67 1A CC 8F 02 00 00 40 F6 19 CC 8F 02 00 00 
{279} normal block at 0x0000028FCC1A6ED0, 16 bytes long.
 Data: <&#224;u &#204;            > E0 75 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028FCC1A7330, 16 bytes long.
 Data: <&#184;u &#204;            > B8 75 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028FCC19F220, 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 0x0000028FCC1A71F0, 16 bytes long.
 Data: < u &#204;            > 90 75 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028FCC19F040, 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 0x0000028FCC1A6890, 16 bytes long.
 Data: <&#216;t &#204;            > D8 74 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028FCC1A7100, 16 bytes long.
 Data: <&#176;t &#204;            > B0 74 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028FCC1A69D0, 16 bytes long.
 Data: < t &#204;            > 88 74 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028FCC1A6A70, 16 bytes long.
 Data: <`t &#204;            > 60 74 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028FCC1A6430, 16 bytes long.
 Data: <8t &#204;            > 38 74 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028FCC1A7010, 16 bytes long.
 Data: < t &#204;            > 10 74 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028FCC1A66B0, 16 bytes long.
 Data: <`< &#204;            > 60 3C 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028FCC1A3C60, 40 bytes long.
 Data: <&#176;f &#204;    &#176;F &#206;    > B0 66 1A CC 8F 02 00 00 B0 46 03 CE 8F 02 00 00 
{265} normal block at 0x0000028FCC1A7290, 16 bytes long.
 Data: <&#240;s &#204;            > F0 73 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028FCC1A6980, 16 bytes long.
 Data: <&#200;s &#204;            > C8 73 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028FCC19F100, 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 0x0000028FCC1A6C00, 16 bytes long.
 Data: <&#160;s &#204;            > A0 73 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028FCC1A73A0, 992 bytes long.
 Data: < l &#204;     &#241; &#204;    > 00 6C 1A CC 8F 02 00 00 00 F1 19 CC 8F 02 00 00 
{97} normal block at 0x0000028FCC19F9A0, 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 0x0000028FCC19D9C0, 16 bytes long.
 Data: <&#208;5 &#204;            > D0 35 1A CC 8F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028FCC1A35D0, 40 bytes long.
 Data: <&#192;&#217; &#204;    &#160;&#249; &#204;    > C0 D9 19 CC 8F 02 00 00 A0 F9 19 CC 8F 02 00 00 
{74} normal block at 0x0000028FCC19D470, 16 bytes long.
 Data: < &#234;&#196;~&#247;           > 80 EA C4 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028FCC19DEC0, 16 bytes long.
 Data: <@&#233;&#196;~&#247;           > 40 E9 C4 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028FCC19DBF0, 16 bytes long.
 Data: <&#248;W&#193;~&#247;           > F8 57 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028FCC19D970, 16 bytes long.
 Data: <&#216;W&#193;~&#247;           > D8 57 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028FCC19DBA0, 16 bytes long.
 Data: <P &#193;~&#247;           > 50 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028FCC19D6A0, 16 bytes long.
 Data: <0 &#193;~&#247;           > 30 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028FCC19DB00, 16 bytes long.
 Data: <&#224; &#193;~&#247;           > E0 02 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028FCC19DD80, 16 bytes long.
 Data: <  &#193;~&#247;           > 10 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028FCC19D920, 16 bytes long.
 Data: <p &#193;~&#247;           > 70 04 C1 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028FCC19D790, 16 bytes long.
 Data: < &#192;&#191;~&#247;           > 18 C0 BF 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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