Task 38653083

Name test_939-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND5940_2
Workunit 31592801
Created 24 Oct 2026, 5:00:38 UTC
Sent 24 Oct 2026, 5:43:57 UTC
Report deadline 29 Oct 2026, 5:43:57 UTC
Received 24 Oct 2026, 15:27:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 543341
Run time 59 min 38 sec
CPU time 58 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,458.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.03 MB
Peak swap size 12.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:18:49 (20236): wrapper (7.9.26016): starting
16:18:49 (20236): 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
16:18:50 (20236): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:18:50 (20236): 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\27\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\27\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
17:17:22 (20236): C:/Windows/system32/cmd.exe exited; CPU time 3505.656250
17:17:22 (20236): 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: 53416791 bytes.
Dumping objects ->
{3835302} normal block at 0x00000194549D5B40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x00000194549D5980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000194549D5AD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x00000194549D5210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000194549D5D00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x00000194566DB880, 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) : {3835214} normal block at 0x00000194549A5E60, 8 bytes long.
 Data: <  &#147;T&#148;   > 00 00 93 54 94 01 00 00 
{3833947} normal block at 0x00000194549A5640, 8 bytes long.
 Data: <0&#208;cV&#148;   > 30 D0 63 56 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000194549B0BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019454995D00, 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 0x00000194549B1D60, 16 bytes long.
 Data: < .&#155;T&#148;           > 88 2E 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000194549B19F0, 16 bytes long.
 Data: <`.&#155;T&#148;           > 60 2E 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000194549ABF80, 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 0x00000194549B25D0, 16 bytes long.
 Data: <8.&#155;T&#148;           > 38 2E 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000194549B2580, 16 bytes long.
 Data: < .&#155;T&#148;           > 10 2E 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000194549B1F40, 16 bytes long.
 Data: <&#232;-&#155;T&#148;           > E8 2D 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000194549B2760, 16 bytes long.
 Data: <&#192;-&#155;T&#148;           > C0 2D 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000194549AA520, 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 0x00000194549B1D10, 16 bytes long.
 Data: < \ T&#148;           > 98 5C 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000194549AC040, 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 0x00000194549B1FE0, 16 bytes long.
 Data: <p\ T&#148;           > 70 5C 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000194549B2490, 16 bytes long.
 Data: <H\ T&#148;           > 48 5C 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000194549B23F0, 16 bytes long.
 Data: < \ T&#148;           > 20 5C 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000194549B2710, 16 bytes long.
 Data: <&#248;[ T&#148;           > F8 5B 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000194549B24E0, 16 bytes long.
 Data: <&#208;[ T&#148;           > D0 5B 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000194549B1DB0, 16 bytes long.
 Data: <&#168;[ T&#148;           > A8 5B 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000194549ABB00, 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 0x00000194549B2940, 16 bytes long.
 Data: < [ T&#148;           > 80 5B 99 54 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019454995B80, 320 bytes long.
 Data: <@)&#155;T&#148;    &#187;&#154;T&#148;   > 40 29 9B 54 94 01 00 00 00 BB 9A 54 94 01 00 00 
{269} normal block at 0x00000194549B23A0, 16 bytes long.
 Data: <&#160;-&#155;T&#148;           > A0 2D 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000194549B26C0, 16 bytes long.
 Data: <x-&#155;T&#148;           > 78 2D 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000194549ABB60, 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 0x00000194549B2350, 16 bytes long.
 Data: <P-&#155;T&#148;           > 50 2D 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000194549AB860, 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 0x00000194549B2300, 16 bytes long.
 Data: < ,&#155;T&#148;           > 98 2C 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000194549B1C20, 16 bytes long.
 Data: <p,&#155;T&#148;           > 70 2C 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000194549B22B0, 16 bytes long.
 Data: <H,&#155;T&#148;           > 48 2C 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000194549B2440, 16 bytes long.
 Data: < ,&#155;T&#148;           > 20 2C 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000194549B28A0, 16 bytes long.
 Data: <&#248;+&#155;T&#148;           > F8 2B 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000194549B2120, 16 bytes long.
 Data: <&#208;+&#155;T&#148;           > D0 2B 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000194549B28F0, 16 bytes long.
 Data: <@&#164;&#154;T&#148;           > 40 A4 9A 54 94 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000194549AA440, 40 bytes long.
 Data: <&#240;(&#155;T&#148;    &#184;mV&#148;   > F0 28 9B 54 94 01 00 00 80 B8 6D 56 94 01 00 00 
{255} normal block at 0x00000194549B2260, 16 bytes long.
 Data: <&#176;+&#155;T&#148;           > B0 2B 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000194549B2850, 16 bytes long.
 Data: < +&#155;T&#148;           > 88 2B 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000194549AB7A0, 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 0x00000194549B2620, 16 bytes long.
 Data: <`+&#155;T&#148;           > 60 2B 9B 54 94 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000194549B2B60, 992 bytes long.
 Data: < &&#155;T&#148;   &#160;&#183;&#154;T&#148;   > 20 26 9B 54 94 01 00 00 A0 B7 9A 54 94 01 00 00 
{87} normal block at 0x00000194549ABF20, 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 0x00000194549A5E10, 16 bytes long.
 Data: <`&#163;&#154;T&#148;           > 60 A3 9A 54 94 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000194549AA360, 40 bytes long.
 Data: < ^&#154;T&#148;    &#191;&#154;T&#148;   > 10 5E 9A 54 94 01 00 00 20 BF 9A 54 94 01 00 00 
{64} normal block at 0x00000194549A59B0, 16 bytes long.
 Data: < &#234; &#249;&#246;           > 80 EA 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000194549A62C0, 16 bytes long.
 Data: <@&#233; &#249;&#246;           > 40 E9 1F F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000194549A5870, 16 bytes long.
 Data: <&#248;W &#249;&#246;           > F8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000194549A6270, 16 bytes long.
 Data: <&#216;W &#249;&#246;           > D8 57 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000194549A5B90, 16 bytes long.
 Data: <P  &#249;&#246;           > 50 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000194549A5FA0, 16 bytes long.
 Data: <0  &#249;&#246;           > 30 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000194549A5500, 16 bytes long.
 Data: <&#224;  &#249;&#246;           > E0 02 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000194549A5B40, 16 bytes long.
 Data: <   &#249;&#246;           > 10 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000194549A55A0, 16 bytes long.
 Data: <p  &#249;&#246;           > 70 04 1C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000194549A5960, 16 bytes long.
 Data: < &#192; &#249;&#246;           > 18 C0 1A F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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