Task 38683870

Name test_390-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND4595_0
Workunit 31625409
Created 27 Oct 2026, 13:41:32 UTC
Sent 27 Oct 2026, 13:41:37 UTC
Report deadline 1 Nov 2026, 13:41:37 UTC
Received 27 Oct 2026, 15:04:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648197
Run time 42 min 55 sec
CPU time 39 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,587.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.32 MB
Peak swap size 5.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:21:49 (15332): wrapper (7.9.26016): starting
15:21:49 (15332): 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
15:21:50 (15332): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:21:50 (15332): 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\7\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\7\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
16:03:41 (15332): C:/Windows/system32/cmd.exe exited; CPU time 2377.843750
16:03:41 (15332): 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: 35575927 bytes.
Dumping objects ->
{3835282} normal block at 0x000002388E69EE40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000002388E69E580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002388CB26310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000002388CB262A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000002388CB26230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x000002388E6E9E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000002388E7003A0, 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) : {3835193} normal block at 0x000002388CB20050, 8 bytes long.
 Data: <  &#236;&#140;8   > 00 00 EC 8C 38 02 00 00 
{3834569} normal block at 0x000002388E700190, 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 0x000002388CB1FAB0, 8 bytes long.
 Data: < &#233;&#191;&#140;8   > 90 E9 BF 8C 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002388CB1EA00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002388CB16FD0, 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 0x000002388CB27440, 16 bytes long.
 Data: <&#200;x &#140;8           > C8 78 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002388CB271C0, 16 bytes long.
 Data: <&#160;x &#140;8           > A0 78 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002388CB21430, 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 0x000002388CB27210, 16 bytes long.
 Data: <xx &#140;8           > 78 78 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002388CB26630, 16 bytes long.
 Data: <Px &#140;8           > 50 78 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002388CB27530, 16 bytes long.
 Data: <(x &#140;8           > 28 78 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002388CB26900, 16 bytes long.
 Data: < x &#140;8           > 00 78 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002388CB25DD0, 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 0x000002388CB26B30, 16 bytes long.
 Data: < &#249;&#177;&#140;8           > 18 F9 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002388CB20FB0, 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 0x000002388CB273F0, 16 bytes long.
 Data: <&#240;&#248;&#177;&#140;8           > F0 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002388CB267C0, 16 bytes long.
 Data: <&#200;&#248;&#177;&#140;8           > C8 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002388CB26CC0, 16 bytes long.
 Data: <&#160;&#248;&#177;&#140;8           > A0 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002388CB27260, 16 bytes long.
 Data: <x&#248;&#177;&#140;8           > 78 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002388CB26A40, 16 bytes long.
 Data: <P&#248;&#177;&#140;8           > 50 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002388CB26860, 16 bytes long.
 Data: <(&#248;&#177;&#140;8           > 28 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002388CB21730, 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 0x000002388CB26D10, 16 bytes long.
 Data: < &#248;&#177;&#140;8           > 00 F8 B1 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002388CB1F800, 320 bytes long.
 Data: < m &#140;8   0  &#140;8   > 10 6D B2 8C 38 02 00 00 30 17 B2 8C 38 02 00 00 
{276} normal block at 0x000002388CB269F0, 16 bytes long.
 Data: <&#224;w &#140;8           > E0 77 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002388CB274E0, 16 bytes long.
 Data: <&#184;w &#140;8           > B8 77 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002388CB21190, 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 0x000002388CB26A90, 16 bytes long.
 Data: < w &#140;8           > 90 77 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002388CB20F50, 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 0x000002388CB270D0, 16 bytes long.
 Data: <&#216;v &#140;8           > D8 76 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002388CB26E00, 16 bytes long.
 Data: <&#176;v &#140;8           > B0 76 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002388CB26EA0, 16 bytes long.
 Data: < v &#140;8           > 88 76 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002388CB269A0, 16 bytes long.
 Data: <`v &#140;8           > 60 76 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002388CB265E0, 16 bytes long.
 Data: <8v &#140;8           > 38 76 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002388CB26C70, 16 bytes long.
 Data: < v &#140;8           > 10 76 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002388CB26E50, 16 bytes long.
 Data: <`d &#140;8           > 60 64 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002388CB26460, 40 bytes long.
 Data: <Pn &#140;8    &#158;n&#142;8   > 50 6E B2 8C 38 02 00 00 90 9E 6E 8E 38 02 00 00 
{262} normal block at 0x000002388CB26810, 16 bytes long.
 Data: <&#240;u &#140;8           > F0 75 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002388CB26B80, 16 bytes long.
 Data: <&#200;u &#140;8           > C8 75 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002388CB21310, 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 0x000002388CB26720, 16 bytes long.
 Data: <&#160;u &#140;8           > A0 75 B2 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002388CB275A0, 992 bytes long.
 Data: < g &#140;8      &#140;8   > 20 67 B2 8C 38 02 00 00 10 13 B2 8C 38 02 00 00 
{94} normal block at 0x000002388CB213D0, 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 0x000002388CB1FB00, 16 bytes long.
 Data: < &#195;&#176;&#140;8           > 00 C3 B0 8C 38 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002388CB0C300, 40 bytes long.
 Data: < &#251;&#177;&#140;8   &#208;  &#140;8   > 00 FB B1 8C 38 02 00 00 D0 13 B2 8C 38 02 00 00 
{71} normal block at 0x000002388CB20320, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002388CB1FE20, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 BD B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002388CB20550, 16 bytes long.
 Data: <&#248;W&#186; &#246;           > F8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002388CB1FA60, 16 bytes long.
 Data: <&#216;W&#186; &#246;           > D8 57 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002388CB20640, 16 bytes long.
 Data: <P &#186; &#246;           > 50 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002388CB20140, 16 bytes long.
 Data: <0 &#186; &#246;           > 30 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002388CB1FF60, 16 bytes long.
 Data: <&#224; &#186; &#246;           > E0 02 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002388CB20500, 16 bytes long.
 Data: <  &#186; &#246;           > 10 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002388CB200F0, 16 bytes long.
 Data: <p &#186; &#246;           > 70 04 BA B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002388CB20820, 16 bytes long.
 Data: < &#192;&#184; &#246;           > 18 C0 B8 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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