Task 38700025

Name test_515-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2744_0
Workunit 31640363
Created 6 Nov 2026, 14:38:55 UTC
Sent 6 Nov 2026, 14:39:01 UTC
Report deadline 11 Nov 2026, 14:39:01 UTC
Received 6 Nov 2026, 16:33:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 1 hours 27 min 34 sec
CPU time 1 hours 26 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.35 MB
Peak swap size 6.97 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:06:03 (24072): wrapper (7.9.26016): starting
16:06:03 (24072): 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
16:06:04 (24072): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:06:04 (24072): 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
17:33:04 (24072): C:/Windows/system32/cmd.exe exited; CPU time 5183.593750
17:33:04 (24072): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 79897077 bytes.
Dumping objects ->
{3835231} normal block at 0x000001D58B8E95D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001D58B8E9020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001D58B8E9100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001D58B8E9480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001D58B8E98E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001D58D575C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001D58B91CFE0, 141 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) : {3835142} normal block at 0x000001D58B8BDA90, 8 bytes long.
 Data: <  &#134;&#139;&#213;   > 00 00 86 8B D5 01 00 00 
{3834545} normal block at 0x000001D58B91D320, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001D58B8BD360, 8 bytes long.
 Data: <&#208;M] &#213;   > D0 4D 5D 8D D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D58B8C1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D58B8B6470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001D58B8C6860, 16 bytes long.
 Data: < Y&#140;&#139;&#213;           > 08 59 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D58B8C6130, 16 bytes long.
 Data: <&#224;X&#140;&#139;&#213;           > E0 58 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D58B8BF4C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001D58B8C6040, 16 bytes long.
 Data: <&#184;X&#140;&#139;&#213;           > B8 58 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D58B8C5DC0, 16 bytes long.
 Data: < X&#140;&#139;&#213;           > 90 58 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D58B8C5B90, 16 bytes long.
 Data: <hX&#140;&#139;&#213;           > 68 58 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D58B8C67C0, 16 bytes long.
 Data: <@X&#140;&#139;&#213;           > 40 58 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D58B8C3820, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001D58B8C5A50, 16 bytes long.
 Data: <&#200;T&#140;&#139;&#213;           > C8 54 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D58B8BF040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001D58B8C6310, 16 bytes long.
 Data: <&#160;T&#140;&#139;&#213;           > A0 54 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D58B8C6770, 16 bytes long.
 Data: <xT&#140;&#139;&#213;           > 78 54 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D58B8C6720, 16 bytes long.
 Data: <PT&#140;&#139;&#213;           > 50 54 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D58B8C60E0, 16 bytes long.
 Data: <(T&#140;&#139;&#213;           > 28 54 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D58B8C5FF0, 16 bytes long.
 Data: < T&#140;&#139;&#213;           > 00 54 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D58B8C5C30, 16 bytes long.
 Data: <&#216;S&#140;&#139;&#213;           > D8 53 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D58B8BFAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001D58B8C5AF0, 16 bytes long.
 Data: <&#176;S&#140;&#139;&#213;           > B0 53 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D58B8C53B0, 320 bytes long.
 Data: <&#240;Z&#140;&#139;&#213;   &#192;&#250;&#139;&#139;&#213;   > F0 5A 8C 8B D5 01 00 00 C0 FA 8B 8B D5 01 00 00 
{277} normal block at 0x000001D58B8C5AA0, 16 bytes long.
 Data: < X&#140;&#139;&#213;           > 20 58 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D58B8C5BE0, 16 bytes long.
 Data: <&#248;W&#140;&#139;&#213;           > F8 57 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D58B8BEC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001D58B8C5B40, 16 bytes long.
 Data: <&#208;W&#140;&#139;&#213;           > D0 57 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D58B8BF520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001D58B8C66D0, 16 bytes long.
 Data: < W&#140;&#139;&#213;           > 18 57 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D58B8C6630, 16 bytes long.
 Data: <&#240;V&#140;&#139;&#213;           > F0 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D58B8C6680, 16 bytes long.
 Data: <&#200;V&#140;&#139;&#213;           > C8 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D58B8C6090, 16 bytes long.
 Data: <&#160;V&#140;&#139;&#213;           > A0 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D58B8C5FA0, 16 bytes long.
 Data: <xV&#140;&#139;&#213;           > 78 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D58B8BD950, 16 bytes long.
 Data: <PV&#140;&#139;&#213;           > 50 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D58B8BDA40, 16 bytes long.
 Data: < 8&#140;&#139;&#213;           > 90 38 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D58B8C3890, 40 bytes long.
 Data: <@&#218;&#139;&#139;&#213;   @\W &#213;   > 40 DA 8B 8B D5 01 00 00 40 5C 57 8D D5 01 00 00 
{263} normal block at 0x000001D58B8BD590, 16 bytes long.
 Data: <0V&#140;&#139;&#213;           > 30 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D58B8BD310, 16 bytes long.
 Data: < V&#140;&#139;&#213;           > 08 56 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D58B8BECE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001D58B8BE080, 16 bytes long.
 Data: <&#224;U&#140;&#139;&#213;           > E0 55 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D58B8C55E0, 992 bytes long.
 Data: < &#224;&#139;&#139;&#213;   &#224;&#236;&#139;&#139;&#213;   > 80 E0 8B 8B D5 01 00 00 E0 EC 8B 8B D5 01 00 00 
{95} normal block at 0x000001D58B8BF7C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001D58B8BDEF0, 16 bytes long.
 Data: <p9&#140;&#139;&#213;           > 70 39 8C 8B D5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D58B8C3970, 40 bytes long.
 Data: <&#240;&#222;&#139;&#139;&#213;   &#192;&#247;&#139;&#139;&#213;   > F0 DE 8B 8B D5 01 00 00 C0 F7 8B 8B D5 01 00 00 
{72} normal block at 0x000001D58B8BD9A0, 16 bytes long.
 Data: < &#234;&#252; &#246;           > 80 EA FC 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D58B8BD630, 16 bytes long.
 Data: <@&#233;&#252; &#246;           > 40 E9 FC 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D58B8BE0D0, 16 bytes long.
 Data: <&#248;W&#249; &#246;           > F8 57 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D58B8BD8B0, 16 bytes long.
 Data: <&#216;W&#249; &#246;           > D8 57 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D58B8BDEA0, 16 bytes long.
 Data: <P &#249; &#246;           > 50 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D58B8BD860, 16 bytes long.
 Data: <0 &#249; &#246;           > 30 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D58B8BDE50, 16 bytes long.
 Data: <&#224; &#249; &#246;           > E0 02 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D58B8BD4A0, 16 bytes long.
 Data: <  &#249; &#246;           > 10 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D58B8BDF90, 16 bytes long.
 Data: <p &#249; &#246;           > 70 04 F9 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D58B8BE030, 16 bytes long.
 Data: < &#192;&#247; &#246;           > 18 C0 F7 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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