Task 38686504

Name test_729-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND7950_0
Workunit 31627935
Created 28 Oct 2026, 2:56:39 UTC
Sent 28 Oct 2026, 2:56:45 UTC
Report deadline 2 Nov 2026, 2:56:45 UTC
Received 28 Oct 2026, 3:26:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653191
Run time 27 min 57 sec
CPU time 24 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.39 MB
Peak swap size 6.93 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:59:35 (23088): wrapper (7.9.26016): starting
03:59:35 (23088): 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
03:59:36 (23088): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:59:36 (23088): 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\4\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\4\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
04:25:38 (23088): C:/Windows/system32/cmd.exe exited; CPU time 1498.765625
04:25:38 (23088): 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: 25502303 bytes.
Dumping objects ->
{3835601} normal block at 0x000001E5D5A09070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835590} normal block at 0x000001E5D5A09690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835579} normal block at 0x000001E5D5A08BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835568} normal block at 0x000001E5D5A094D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001E5D3EA4C00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835526} normal block at 0x000001E5D5A1A680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000001E5D5A2E730, 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) : {3835512} normal block at 0x000001E5D3E9EEE0, 8 bytes long.
 Data: <  }&#213;&#229;   > 00 00 7D D5 E5 01 00 00 
{3834713} normal block at 0x000001E5D5A2EB50, 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 0x000001E5D3E9EE90, 8 bytes long.
 Data: < I&#167;&#213;&#229;   > 90 49 A7 D5 E5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E5D3EA08C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E5D3E96B60, 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 0x000001E5D3EA5910, 16 bytes long.
 Data: <&#184;e&#234;&#211;&#229;           > B8 65 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E5D3EA5E10, 16 bytes long.
 Data: < e&#234;&#211;&#229;           > 90 65 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E5D3E9F890, 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 0x000001E5D3EA55A0, 16 bytes long.
 Data: <he&#234;&#211;&#229;           > 68 65 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E5D3EA5BE0, 16 bytes long.
 Data: <@e&#234;&#211;&#229;           > 40 65 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E5D3EA5DC0, 16 bytes long.
 Data: < e&#234;&#211;&#229;           > 18 65 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E5D3EA5D70, 16 bytes long.
 Data: <&#240;d&#234;&#211;&#229;           > F0 64 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E5D3EA4810, 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 0x000001E5D3EA5960, 16 bytes long.
 Data: <&#200;&#228;&#232;&#211;&#229;           > C8 E4 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E5D3E9FE90, 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 0x000001E5D3EA5D20, 16 bytes long.
 Data: <&#160;&#228;&#232;&#211;&#229;           > A0 E4 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E5D3EA5CD0, 16 bytes long.
 Data: <x&#228;&#232;&#211;&#229;           > 78 E4 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E5D3EA5550, 16 bytes long.
 Data: <P&#228;&#232;&#211;&#229;           > 50 E4 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E5D3EA5FF0, 16 bytes long.
 Data: <(&#228;&#232;&#211;&#229;           > 28 E4 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E5D3EA58C0, 16 bytes long.
 Data: < &#228;&#232;&#211;&#229;           > 00 E4 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E5D3EA6090, 16 bytes long.
 Data: <&#216;&#227;&#232;&#211;&#229;           > D8 E3 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E5D3E9F830, 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 0x000001E5D3EA5C30, 16 bytes long.
 Data: <&#176;&#227;&#232;&#211;&#229;           > B0 E3 E8 D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E5D3E8E3B0, 320 bytes long.
 Data: <0\&#234;&#211;&#229;   0&#248;&#233;&#211;&#229;   > 30 5C EA D3 E5 01 00 00 30 F8 E9 D3 E5 01 00 00 
{276} normal block at 0x000001E5D3EA59B0, 16 bytes long.
 Data: <&#208;d&#234;&#211;&#229;           > D0 64 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E5D3EA5640, 16 bytes long.
 Data: <&#168;d&#234;&#211;&#229;           > A8 64 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E5D3E9FA70, 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 0x000001E5D3EA5460, 16 bytes long.
 Data: < d&#234;&#211;&#229;           > 80 64 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E5D3EA0610, 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 0x000001E5D3EA54B0, 16 bytes long.
 Data: <&#200;c&#234;&#211;&#229;           > C8 63 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E5D3EA5FA0, 16 bytes long.
 Data: <&#160;c&#234;&#211;&#229;           > A0 63 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E5D3EA5870, 16 bytes long.
 Data: <xc&#234;&#211;&#229;           > 78 63 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E5D3EA60E0, 16 bytes long.
 Data: <Pc&#234;&#211;&#229;           > 50 63 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E5D3EA5780, 16 bytes long.
 Data: <(c&#234;&#211;&#229;           > 28 63 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E5D3EA5A50, 16 bytes long.
 Data: < c&#234;&#211;&#229;           > 00 63 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E5D3EA5500, 16 bytes long.
 Data: <&#208;I&#234;&#211;&#229;           > D0 49 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E5D3EA49D0, 40 bytes long.
 Data: < U&#234;&#211;&#229;    &#166; &#213;&#229;   > 00 55 EA D3 E5 01 00 00 80 A6 A1 D5 E5 01 00 00 
{262} normal block at 0x000001E5D3EA5C80, 16 bytes long.
 Data: <&#224;b&#234;&#211;&#229;           > E0 62 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E5D3EA5820, 16 bytes long.
 Data: <&#184;b&#234;&#211;&#229;           > B8 62 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E5D3E9FCB0, 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 0x000001E5D3EA55F0, 16 bytes long.
 Data: < b&#234;&#211;&#229;           > 90 62 EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E5D3EA6290, 992 bytes long.
 Data: <&#240;U&#234;&#211;&#229;   &#176;&#252;&#233;&#211;&#229;   > F0 55 EA D3 E5 01 00 00 B0 FC E9 D3 E5 01 00 00 
{94} normal block at 0x000001E5D3E9FA10, 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 0x000001E5D3E9F0C0, 16 bytes long.
 Data: < K&#234;&#211;&#229;           > 90 4B EA D3 E5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E5D3EA4B90, 40 bytes long.
 Data: <&#192;&#240;&#233;&#211;&#229;    &#250;&#233;&#211;&#229;   > C0 F0 E9 D3 E5 01 00 00 10 FA E9 D3 E5 01 00 00 
{71} normal block at 0x000001E5D3E9EFD0, 16 bytes long.
 Data: < &#234;z &#246;           > 80 EA 7A 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E5D3E9E9E0, 16 bytes long.
 Data: <@&#233;z &#246;           > 40 E9 7A 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E5D3E9F2F0, 16 bytes long.
 Data: <&#248;Ww &#246;           > F8 57 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E5D3E9F2A0, 16 bytes long.
 Data: <&#216;Ww &#246;           > D8 57 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E5D3E9F610, 16 bytes long.
 Data: <P w &#246;           > 50 04 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E5D3E9F430, 16 bytes long.
 Data: <0 w &#246;           > 30 04 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E5D3E9E940, 16 bytes long.
 Data: <&#224; w &#246;           > E0 02 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E5D3E9EE40, 16 bytes long.
 Data: <  w &#246;           > 10 04 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E5D3E9F5C0, 16 bytes long.
 Data: <p w &#246;           > 70 04 77 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E5D3E9F570, 16 bytes long.
 Data: < &#192;u &#246;           > 18 C0 75 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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