Task 38660577

Name test_955-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8842_1
Workunit 31603869
Created 24 Oct 2026, 14:23:31 UTC
Sent 24 Oct 2026, 14:30:01 UTC
Report deadline 29 Oct 2026, 14:30:01 UTC
Received 24 Oct 2026, 15:51:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 20 min 14 sec
CPU time 18 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,621.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.42 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:31:37 (55812): wrapper (7.9.26016): starting
10:31:37 (55812): 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
10:31:38 (55812): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:31:38 (55812): 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\25\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\25\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
10:51:07 (55812): C:/Windows/system32/cmd.exe exited; CPU time 1127.453125
10:51:07 (55812): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 21189769 bytes.
Dumping objects ->
{3835311} normal block at 0x00000197F80DD490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000197F80DD1F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000197F80DD420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x00000197F63E4E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000197F63E47F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x00000197F8128C50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000197F813E630, 102 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) : {3835222} normal block at 0x00000197F63E16F0, 8 bytes long.
 Data: <  &#148;&#246;&#151;   > 00 00 94 F6 97 01 00 00 
{3834575} normal block at 0x00000197F813EFD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000197F63E1010, 8 bytes long.
 Data: <PB &#248;&#151;   > 50 42 18 F8 97 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000197F63D68A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000197F63D77D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000197F63E6370, 16 bytes long.
 Data: <&#248;U>&#246;&#151;           > F8 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000197F63E62D0, 16 bytes long.
 Data: <&#208;U>&#246;&#151;           > D0 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000197F63DFCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000197F63E6230, 16 bytes long.
 Data: <&#168;U>&#246;&#151;           > A8 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000197F63E5970, 16 bytes long.
 Data: < U>&#246;&#151;           > 80 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000197F63E61E0, 16 bytes long.
 Data: <XU>&#246;&#151;           > 58 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000197F63E6280, 16 bytes long.
 Data: <0U>&#246;&#151;           > 30 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000197F63E4A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000197F63E65A0, 16 bytes long.
 Data: <&#248;&#184;<&#246;&#151;           > F8 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000197F63DF8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000197F63E5FB0, 16 bytes long.
 Data: <&#208;&#184;<&#246;&#151;           > D0 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000197F63E5F60, 16 bytes long.
 Data: <&#168;&#184;<&#246;&#151;           > A8 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000197F63E5830, 16 bytes long.
 Data: < &#184;<&#246;&#151;           > 80 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000197F63E59C0, 16 bytes long.
 Data: <X&#184;<&#246;&#151;           > 58 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000197F63E5D30, 16 bytes long.
 Data: <0&#184;<&#246;&#151;           > 30 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000197F63E6690, 16 bytes long.
 Data: < &#184;<&#246;&#151;           > 08 B8 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000197F63DFE40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000197F63E6550, 16 bytes long.
 Data: <&#224;&#183;<&#246;&#151;           > E0 B7 3C F6 97 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000197F63CB7E0, 320 bytes long.
 Data: <Pe>&#246;&#151;   @&#254;=&#246;&#151;   > 50 65 3E F6 97 01 00 00 40 FE 3D F6 97 01 00 00 
{276} normal block at 0x00000197F63E5F10, 16 bytes long.
 Data: < U>&#246;&#151;           > 10 55 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000197F63E5BA0, 16 bytes long.
 Data: <&#232;T>&#246;&#151;           > E8 54 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000197F63E03E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000197F63E5CE0, 16 bytes long.
 Data: <&#192;T>&#246;&#151;           > C0 54 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000197F63E0560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000197F63E63C0, 16 bytes long.
 Data: < T>&#246;&#151;           > 08 54 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000197F63E60F0, 16 bytes long.
 Data: <&#224;S>&#246;&#151;           > E0 53 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000197F63E6190, 16 bytes long.
 Data: <&#184;S>&#246;&#151;           > B8 53 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000197F63E5EC0, 16 bytes long.
 Data: < S>&#246;&#151;           > 90 53 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000197F63E5E70, 16 bytes long.
 Data: <hS>&#246;&#151;           > 68 53 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000197F63E0E80, 16 bytes long.
 Data: <@S>&#246;&#151;           > 40 53 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000197F63E0E30, 16 bytes long.
 Data: < G>&#246;&#151;           > 10 47 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000197F63E4710, 40 bytes long.
 Data: <0 >&#246;&#151;   P&#140; &#248;&#151;   > 30 0E 3E F6 97 01 00 00 50 8C 12 F8 97 01 00 00 
{262} normal block at 0x00000197F63E0980, 16 bytes long.
 Data: < S>&#246;&#151;           > 20 53 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000197F63E1740, 16 bytes long.
 Data: <&#248;R>&#246;&#151;           > F8 52 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000197F63E06E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000197F63E15B0, 16 bytes long.
 Data: <&#208;R>&#246;&#151;           > D0 52 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000197F63E52D0, 992 bytes long.
 Data: <&#176; >&#246;&#151;   &#224; >&#246;&#151;   > B0 15 3E F6 97 01 00 00 E0 06 3E F6 97 01 00 00 
{94} normal block at 0x00000197F63E02C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000197F63E0B10, 16 bytes long.
 Data: <@I>&#246;&#151;           > 40 49 3E F6 97 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000197F63E4940, 40 bytes long.
 Data: <  >&#246;&#151;   &#192; >&#246;&#151;   > 10 0B 3E F6 97 01 00 00 C0 02 3E F6 97 01 00 00 
{71} normal block at 0x00000197F63E14C0, 16 bytes long.
 Data: < &#234;A@&#247;           > 80 EA 41 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000197F63E0C50, 16 bytes long.
 Data: <@&#233;A@&#247;           > 40 E9 41 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000197F63E0AC0, 16 bytes long.
 Data: <&#248;W>@&#247;           > F8 57 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000197F63E0A70, 16 bytes long.
 Data: <&#216;W>@&#247;           > D8 57 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000197F63E1380, 16 bytes long.
 Data: <P >@&#247;           > 50 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000197F63E1470, 16 bytes long.
 Data: <0 >@&#247;           > 30 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000197F63E1330, 16 bytes long.
 Data: <&#224; >@&#247;           > E0 02 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000197F63E1420, 16 bytes long.
 Data: <  >@&#247;           > 10 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000197F63E0D90, 16 bytes long.
 Data: <p >@&#247;           > 70 04 3E 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000197F63E0CA0, 16 bytes long.
 Data: < &#192;<@&#247;           > 18 C0 3C 40 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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