Task 38698004

Name test_787-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND1956_0
Workunit 31638539
Created 2 Nov 2026, 1:41:06 UTC
Sent 2 Nov 2026, 1:41:10 UTC
Report deadline 7 Nov 2026, 1:41:10 UTC
Received 2 Nov 2026, 3:26:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630817
Run time 48 min 26 sec
CPU time 43 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,451.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.34 MB
Peak swap size 24.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:41:21 (14076): wrapper (7.9.26016): starting
02:41:21 (14076): 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
02:41:24 (14076): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:41:24 (14076): 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\15\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\15\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
03:26:32 (14076): C:/Windows/system32/cmd.exe exited; CPU time 2601.703125
03:26:32 (14076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 52812827 bytes.
Dumping objects ->
{3835233} normal block at 0x000001F225DC1100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000001F225DC0920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001F225DC1480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000001F225DC0ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001F225DC1560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000001F22607B040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001F22616A980, 180 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) : {3835144} normal block at 0x000001F2242B6770, 8 bytes long.
 Data: <  &$&#242;   > 00 00 26 24 F2 01 00 00 
{3834543} normal block at 0x000001F22616A4D0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001F2242B6EF0, 8 bytes long.
 Data: <`&#235;&#220;%&#242;   > 60 EB DC 25 F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F2242C0100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F2242A5BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001F2242C1190, 16 bytes long.
 Data: <H7,$&#242;           > 48 37 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F2242C17D0, 16 bytes long.
 Data: < 7,$&#242;           > 20 37 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F2242BCCE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001F2242C11E0, 16 bytes long.
 Data: <&#248;6,$&#242;           > F8 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F2242C1370, 16 bytes long.
 Data: <&#208;6,$&#242;           > D0 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F2242C1730, 16 bytes long.
 Data: <&#168;6,$&#242;           > A8 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F2242C1E60, 16 bytes long.
 Data: <&#128;6,$&#242;           > 80 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F2242BB930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001F2242C1410, 16 bytes long.
 Data: < [*$&#242;           > 88 5B 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F2242BD160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001F2242C19B0, 16 bytes long.
 Data: <`[*$&#242;           > 60 5B 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F2242C1140, 16 bytes long.
 Data: <8[*$&#242;           > 38 5B 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F2242C1DC0, 16 bytes long.
 Data: < [*$&#242;           > 10 5B 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F2242C1AA0, 16 bytes long.
 Data: <&#232;Z*$&#242;           > E8 5A 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F2242C1CD0, 16 bytes long.
 Data: <&#192;Z*$&#242;           > C0 5A 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F2242C1960, 16 bytes long.
 Data: < Z*$&#242;           > 98 5A 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F2242BCB00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001F2242C1820, 16 bytes long.
 Data: <pZ*$&#242;           > 70 5A 2A 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F2242A5A70, 320 bytes long.
 Data: <  ,$&#242;    &#203;+$&#242;   > 20 18 2C 24 F2 01 00 00 00 CB 2B 24 F2 01 00 00 
{267} normal block at 0x000001F2242C1BE0, 16 bytes long.
 Data: <`6,$&#242;           > 60 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F2242C1D70, 16 bytes long.
 Data: <86,$&#242;           > 38 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F2242BD220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001F2242C1550, 16 bytes long.
 Data: < 6,$&#242;           > 10 36 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F2242BC800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001F2242C1C80, 16 bytes long.
 Data: <X5,$&#242;           > 58 35 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F2242C1500, 16 bytes long.
 Data: <05,$&#242;           > 30 35 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F2242C10F0, 16 bytes long.
 Data: < 5,$&#242;           > 08 35 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F2242C1280, 16 bytes long.
 Data: <&#224;4,$&#242;           > E0 34 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F2242C1780, 16 bytes long.
 Data: <&#184;4,$&#242;           > B8 34 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F2242C14B0, 16 bytes long.
 Data: <&#144;4,$&#242;           > 90 34 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F2242C1050, 16 bytes long.
 Data: < &#186;+$&#242;           > 10 BA 2B 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F2242BBA10, 40 bytes long.
 Data: <P ,$&#242;   @&#176; &&#242;   > 50 10 2C 24 F2 01 00 00 40 B0 07 26 F2 01 00 00 
{253} normal block at 0x000001F2242C1C30, 16 bytes long.
 Data: <p4,$&#242;           > 70 34 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F2242C1910, 16 bytes long.
 Data: <H4,$&#242;           > 48 34 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F2242BCB60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001F2242C1870, 16 bytes long.
 Data: < 4,$&#242;           > 20 34 2C 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F2242C3420, 992 bytes long.
 Data: <p ,$&#242;   `&#203;+$&#242;   > 70 18 2C 24 F2 01 00 00 60 CB 2B 24 F2 01 00 00 
{85} normal block at 0x000001F2242BC740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001F2242B6BD0, 16 bytes long.
 Data: <&#192;&#184;+$&#242;           > C0 B8 2B 24 F2 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F2242BB8C0, 40 bytes long.
 Data: <&#208;k+$&#242;   @&#199;+$&#242;   > D0 6B 2B 24 F2 01 00 00 40 C7 2B 24 F2 01 00 00 
{62} normal block at 0x000001F2242B69A0, 16 bytes long.
 Data: <&#128;&#234; +&#246;           > 80 EA 20 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F2242B75D0, 16 bytes long.
 Data: <@&#233; +&#246;           > 40 E9 20 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F2242B7210, 16 bytes long.
 Data: <&#248;W +&#246;           > F8 57 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F2242B6B80, 16 bytes long.
 Data: <&#216;W +&#246;           > D8 57 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F2242B6D60, 16 bytes long.
 Data: <P  +&#246;           > 50 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F2242B6AE0, 16 bytes long.
 Data: <0  +&#246;           > 30 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F2242B6A90, 16 bytes long.
 Data: <&#224;  +&#246;           > E0 02 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F2242B7580, 16 bytes long.
 Data: <   +&#246;           > 10 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001F2242B6D10, 16 bytes long.
 Data: <p  +&#246;           > 70 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001F2242B6860, 16 bytes long.
 Data: < &#192; +&#246;           > 18 C0 1B 2B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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