Task 38679922

Name test_649-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND5809_0
Workunit 31621679
Created 26 Oct 2026, 22:12:31 UTC
Sent 26 Oct 2026, 22:12:37 UTC
Report deadline 31 Oct 2026, 22:12:37 UTC
Received 26 Oct 2026, 23:59:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631520
Run time 36 min 6 sec
CPU time 33 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,608.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.16 MB
Peak swap size 5.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:22:52 (12392): wrapper (7.9.26016): starting
08:22:52 (12392): 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
08:22:54 (12392): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:22:54 (12392): 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\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 'C:\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
08:57:36 (12392): C:/Windows/system32/cmd.exe exited; CPU time 2032.984375
08:57:36 (12392): 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: 36934891 bytes.
Dumping objects ->
{3835268} normal block at 0x000001B429EEA010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000001B427E84CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001B427E845C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000001B427E84C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001B427E848D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000001B429ED3580, 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) : {3835180} normal block at 0x000001B427E80F70, 8 bytes long.
 Data: <  K(&#180;   > 00 00 4B 28 B4 01 00 00 
{3834037} normal block at 0x000001B427E80CF0, 8 bytes long.
 Data: < : )&#180;   > F0 3A F6 29 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B427E76AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B427E77BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001B427E85270, 16 bytes long.
 Data: <&#184;d '&#180;           > B8 64 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B427E85FE0, 16 bytes long.
 Data: < d '&#180;           > 90 64 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B427E7FCD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001B427E85900, 16 bytes long.
 Data: <hd '&#180;           > 68 64 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B427E852C0, 16 bytes long.
 Data: <@d '&#180;           > 40 64 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B427E855E0, 16 bytes long.
 Data: < d '&#180;           > 18 64 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B427E851D0, 16 bytes long.
 Data: < c '&#180;           > F0 63 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B427E84630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001B427E854F0, 16 bytes long.
 Data: <   '&#180;           > E8 EF E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B427E7FD30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001B427E860D0, 16 bytes long.
 Data: <&#192;  '&#180;           > C0 EF E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B427E85770, 16 bytes long.
 Data: <   '&#180;           > 98 EF E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B427E854A0, 16 bytes long.
 Data: <p  '&#180;           > 70 EF E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B427E85450, 16 bytes long.
 Data: <H  '&#180;           > 48 EF E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B427E85400, 16 bytes long.
 Data: <   '&#180;           > 20 EF E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B427E85F40, 16 bytes long.
 Data: <   '&#180;           > F8 EE E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B427E7F7F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001B427E85EF0, 16 bytes long.
 Data: <&#208;  '&#180;           > D0 EE E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B427E6EED0, 320 bytes long.
 Data: < ^ '&#180;      '&#180;   > F0 5E E8 27 B4 01 00 00 F0 F7 E7 27 B4 01 00 00 
{271} normal block at 0x000001B427E85360, 16 bytes long.
 Data: <&#208;c '&#180;           > D0 63 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B427E85D10, 16 bytes long.
 Data: <&#168;c '&#180;           > A8 63 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B427E7F6D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001B427E86080, 16 bytes long.
 Data: < c '&#180;           > 80 63 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B427E7F970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001B427E85F90, 16 bytes long.
 Data: <&#200;b '&#180;           > C8 62 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B427E85C20, 16 bytes long.
 Data: < b '&#180;           > A0 62 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B427E85EA0, 16 bytes long.
 Data: <xb '&#180;           > 78 62 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B427E859F0, 16 bytes long.
 Data: <Pb '&#180;           > 50 62 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B427E85220, 16 bytes long.
 Data: <(b '&#180;           > 28 62 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B427E85A40, 16 bytes long.
 Data: < b '&#180;           > 00 62 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B427E85540, 16 bytes long.
 Data: < J '&#180;           > 90 4A E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B427E84A90, 40 bytes long.
 Data: <@U '&#180;    5 )&#180;   > 40 55 E8 27 B4 01 00 00 80 35 ED 29 B4 01 00 00 
{257} normal block at 0x000001B427E85DB0, 16 bytes long.
 Data: < a '&#180;           > E0 61 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B427E85B80, 16 bytes long.
 Data: <&#184;a '&#180;           > B8 61 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B427E80030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001B427E86120, 16 bytes long.
 Data: < a '&#180;           > 90 61 E8 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001B427E86190, 992 bytes long.
 Data: < a '&#180;   0  '&#180;   > 20 61 E8 27 B4 01 00 00 30 00 E8 27 B4 01 00 00 
{89} normal block at 0x000001B427E7F5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001B427E80CA0, 16 bytes long.
 Data: < &#194; '&#180;           > A0 C2 E6 27 B4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001B427E6C2A0, 40 bytes long.
 Data: <   '&#180;   &#176;  '&#180;   > A0 0C E8 27 B4 01 00 00 B0 F5 E7 27 B4 01 00 00 
{64} normal block at 0x000001B427E80610, 16 bytes long.
 Data: <  &#168;&#198;            > 80 EA A8 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B427E80930, 16 bytes long.
 Data: <@ &#168;&#198;            > 40 E9 A8 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B427E803E0, 16 bytes long.
 Data: < W&#165;&#198;            > F8 57 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B427E80B60, 16 bytes long.
 Data: <&#216;W&#165;&#198;            > D8 57 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B427E802F0, 16 bytes long.
 Data: <P &#165;&#198;            > 50 04 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B427E80250, 16 bytes long.
 Data: <0 &#165;&#198;            > 30 04 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B427E80E80, 16 bytes long.
 Data: <  &#165;&#198;            > E0 02 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B427E81010, 16 bytes long.
 Data: <  &#165;&#198;            > 10 04 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B427E80DE0, 16 bytes long.
 Data: <p &#165;&#198;            > 70 04 A5 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001B427E807A0, 16 bytes long.
 Data: < &#192;&#163;&#198;            > 18 C0 A3 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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