Task 38677164

Name test_658-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND9199_0
Workunit 31619046
Created 26 Oct 2026, 13:29:13 UTC
Sent 26 Oct 2026, 13:29:19 UTC
Report deadline 31 Oct 2026, 13:29:19 UTC
Received 26 Oct 2026, 14:12:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652822
Run time 33 min 47 sec
CPU time 33 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 22,329.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.52 MB
Peak swap size 24.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:39:11 (24080): wrapper (7.9.26016): starting
08:39:11 (24080): 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
08:39:13 (24080): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:39:13 (24080): 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\1\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\1\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
09:11:39 (24080): C:/Windows/system32/cmd.exe exited; CPU time 2001.078125
09:11:39 (24080): 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: 36332315 bytes.
Dumping objects ->
{3835253} normal block at 0x0000023E03F04970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000023E03F04EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000023E03F04900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x0000023E03F04E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000023E03F04CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x0000023E05F14C70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x0000023E05F2F170, 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) : {3835164} normal block at 0x0000023E03EFF680, 8 bytes long.
 Data: <  O >   > 00 00 4F 04 3E 02 00 00 
{3834553} normal block at 0x0000023E05F2E3B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023E03EFE910, 8 bytes long.
 Data: <0&#221;&#242; >   > 30 DD F2 05 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023E03F00C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E03EF62E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023E03F05970, 16 bytes long.
 Data: < V&#240; >           > 98 56 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E03F06000, 16 bytes long.
 Data: <pV&#240; >           > 70 56 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E03F00360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023E03F05880, 16 bytes long.
 Data: <HV&#240; >           > 48 56 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E03F05AB0, 16 bytes long.
 Data: < V&#240; >           > 20 56 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E03F05A60, 16 bytes long.
 Data: <&#248;U&#240; >           > F8 55 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E03F05FB0, 16 bytes long.
 Data: <&#208;U&#240; >           > D0 55 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E03F04C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023E03F059C0, 16 bytes long.
 Data: <&#184;&#231;&#239; >           > B8 E7 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E03F00300, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023E03F05F60, 16 bytes long.
 Data: < &#231;&#239; >           > 90 E7 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E03F05F10, 16 bytes long.
 Data: <h&#231;&#239; >           > 68 E7 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E03F06140, 16 bytes long.
 Data: <@&#231;&#239; >           > 40 E7 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E03F05830, 16 bytes long.
 Data: < &#231;&#239; >           > 18 E7 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023E03F05E70, 16 bytes long.
 Data: <&#240;&#230;&#239; >           > F0 E6 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E03F05C90, 16 bytes long.
 Data: <&#200;&#230;&#239; >           > C8 E6 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E03EFF8E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000023E03F06320, 16 bytes long.
 Data: <&#160;&#230;&#239; >           > A0 E6 EF 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E03EFE6A0, 320 bytes long.
 Data: < c&#240; >   &#224;&#248;&#239; >   > 20 63 F0 03 3E 02 00 00 E0 F8 EF 03 3E 02 00 00 
{274} normal block at 0x0000023E03F06500, 16 bytes long.
 Data: <&#176;U&#240; >           > B0 55 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E03F05E20, 16 bytes long.
 Data: < U&#240; >           > 88 55 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E03EFFCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023E03F064B0, 16 bytes long.
 Data: <`U&#240; >           > 60 55 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E03EFF9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023E03F058D0, 16 bytes long.
 Data: <&#168;T&#240; >           > A8 54 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023E03F06190, 16 bytes long.
 Data: < T&#240; >           > 80 54 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E03F05920, 16 bytes long.
 Data: <XT&#240; >           > 58 54 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E03F05D80, 16 bytes long.
 Data: <0T&#240; >           > 30 54 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023E03F05EC0, 16 bytes long.
 Data: < T&#240; >           > 08 54 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E03EFF130, 16 bytes long.
 Data: <&#224;S&#240; >           > E0 53 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023E03EFEC30, 16 bytes long.
 Data: <&#160;K&#240; >           > A0 4B F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E03F04BA0, 40 bytes long.
 Data: <0&#236;&#239; >   pL&#241; >   > 30 EC EF 03 3E 02 00 00 70 4C F1 05 3E 02 00 00 
{260} normal block at 0x0000023E03EFED70, 16 bytes long.
 Data: <&#192;S&#240; >           > C0 53 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023E03EFF040, 16 bytes long.
 Data: < S&#240; >           > 98 53 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023E03EFFE20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023E03EFEEB0, 16 bytes long.
 Data: <pS&#240; >           > 70 53 F0 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023E03F05370, 992 bytes long.
 Data: <&#176;&#238;&#239; >    &#254;&#239; >   > B0 EE EF 03 3E 02 00 00 20 FE EF 03 3E 02 00 00 
{92} normal block at 0x0000023E03EFF880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023E03EFEBE0, 16 bytes long.
 Data: <@&#239;&#238; >           > 40 EF EE 03 3E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023E03EEEF40, 40 bytes long.
 Data: <&#224;&#235;&#239; >    &#248;&#239; >   > E0 EB EF 03 3E 02 00 00 80 F8 EF 03 3E 02 00 00 
{69} normal block at 0x0000023E03EFF360, 16 bytes long.
 Data: < &#234;&#178;:&#247;           > 80 EA B2 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E03EFF4A0, 16 bytes long.
 Data: <@&#233;&#178;:&#247;           > 40 E9 B2 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E03EFED20, 16 bytes long.
 Data: <&#248;W&#175;:&#247;           > F8 57 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E03EFEB90, 16 bytes long.
 Data: <&#216;W&#175;:&#247;           > D8 57 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E03EFF6D0, 16 bytes long.
 Data: <P &#175;:&#247;           > 50 04 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023E03EFF450, 16 bytes long.
 Data: <0 &#175;:&#247;           > 30 04 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023E03EFEE60, 16 bytes long.
 Data: <&#224; &#175;:&#247;           > E0 02 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023E03EFF310, 16 bytes long.
 Data: <  &#175;:&#247;           > 10 04 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023E03EFF220, 16 bytes long.
 Data: <p &#175;:&#247;           > 70 04 AF 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023E03EFEE10, 16 bytes long.
 Data: < &#192;&#173;:&#247;           > 18 C0 AD 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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