Task 38650487

Name test_13-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND2797_0
Workunit 31594987
Created 23 Oct 2026, 23:34:05 UTC
Sent 23 Oct 2026, 23:54:17 UTC
Report deadline 28 Oct 2026, 23:54:17 UTC
Received 24 Oct 2026, 3:38:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 574909
Run time 2 hours 58 min 31 sec
CPU time 2 hours 56 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.66 MB
Peak swap size 5.21 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:40:42 (5336): wrapper (7.9.26016): starting
19:40:42 (5336): 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
19:40:44 (5336): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:40:44 (5336): 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
22:37:38 (5336): C:/Windows/system32/cmd.exe exited; CPU time 10560.343750
22:37:38 (5336): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 172903777 bytes.
Dumping objects ->
{3835202} normal block at 0x000001AC789D1360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001AC78984E80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000001AC78984DA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x000001AC78985190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x000001AC78985350, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x000001AC7A64AD90, 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) : {3835114} normal block at 0x000001AC7897DF50, 8 bytes long.
 Data: <  <z&#172;   > 00 00 3C 7A AC 01 00 00 
{3833965} normal block at 0x000001AC7897D8C0, 8 bytes long.
 Data: < Kmz&#172;   > 80 4B 6D 7A AC 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001AC78981F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001AC78976440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001AC78986280, 16 bytes long.
 Data: <&#184;k x&#172;           > B8 6B 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AC78986000, 16 bytes long.
 Data: < k x&#172;           > 90 6B 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AC7897FBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001AC789858D0, 16 bytes long.
 Data: <hk x&#172;           > 68 6B 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AC78985FB0, 16 bytes long.
 Data: <@k x&#172;           > 40 6B 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AC789866E0, 16 bytes long.
 Data: < k x&#172;           > 18 6B 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AC78986190, 16 bytes long.
 Data: <&#240;j x&#172;           > F0 6A 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AC78985200, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001AC789861E0, 16 bytes long.
 Data: <&#248;&#245;&#150;x&#172;           > F8 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AC7897FC90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001AC78985F60, 16 bytes long.
 Data: <&#208;&#245;&#150;x&#172;           > D0 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AC78985EC0, 16 bytes long.
 Data: <&#168;&#245;&#150;x&#172;           > A8 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AC78985D30, 16 bytes long.
 Data: < &#245;&#150;x&#172;           > 80 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AC78985E70, 16 bytes long.
 Data: <X&#245;&#150;x&#172;           > 58 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AC789859C0, 16 bytes long.
 Data: <0&#245;&#150;x&#172;           > 30 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AC78986410, 16 bytes long.
 Data: < &#245;&#150;x&#172;           > 08 F5 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AC7897FB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001AC78986140, 16 bytes long.
 Data: <&#224;&#244;&#150;x&#172;           > E0 F4 96 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AC7896F4E0, 320 bytes long.
 Data: <@a x&#172;    &#251;&#151;x&#172;   > 40 61 98 78 AC 01 00 00 10 FB 97 78 AC 01 00 00 
{278} normal block at 0x000001AC78985E20, 16 bytes long.
 Data: <&#208;j x&#172;           > D0 6A 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AC78986460, 16 bytes long.
 Data: <&#168;j x&#172;           > A8 6A 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AC7897F0F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001AC78985C40, 16 bytes long.
 Data: < j x&#172;           > 80 6A 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AC7897F990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001AC78986820, 16 bytes long.
 Data: <&#200;i x&#172;           > C8 69 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AC78985CE0, 16 bytes long.
 Data: <&#160;i x&#172;           > A0 69 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AC78985970, 16 bytes long.
 Data: <xi x&#172;           > 78 69 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AC78986230, 16 bytes long.
 Data: <Pi x&#172;           > 50 69 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AC78985D80, 16 bytes long.
 Data: <(i x&#172;           > 28 69 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AC789860F0, 16 bytes long.
 Data: < i x&#172;           > 00 69 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AC78985AB0, 16 bytes long.
 Data: <pR x&#172;           > 70 52 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AC78985270, 40 bytes long.
 Data: <&#176;Z x&#172;    &#173;dz&#172;   > B0 5A 98 78 AC 01 00 00 90 AD 64 7A AC 01 00 00 
{264} normal block at 0x000001AC78986550, 16 bytes long.
 Data: <&#224;h x&#172;           > E0 68 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AC78985F10, 16 bytes long.
 Data: <&#184;h x&#172;           > B8 68 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AC7897F150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001AC789860A0, 16 bytes long.
 Data: < h x&#172;           > 90 68 98 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AC78986890, 992 bytes long.
 Data: <&#160;` x&#172;   P&#241;&#151;x&#172;   > A0 60 98 78 AC 01 00 00 50 F1 97 78 AC 01 00 00 
{96} normal block at 0x000001AC7897FB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001AC7897DF00, 16 bytes long.
 Data: < &#237;&#151;x&#172;           > 00 ED 97 78 AC 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001AC7897ED00, 40 bytes long.
 Data: < &#223;&#151;x&#172;   p&#251;&#151;x&#172;   > 00 DF 97 78 AC 01 00 00 70 FB 97 78 AC 01 00 00 
{73} normal block at 0x000001AC7897DC80, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001AC7897E360, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 1C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AC7897E0E0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AC7897E1D0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AC7897DB90, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AC7897D870, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AC7897DC30, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AC7897E310, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AC7897DFA0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 19 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AC7897E2C0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 17 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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