Task 38677515

Name test_332-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND3019_0
Workunit 31619384
Created 26 Oct 2026, 14:33:46 UTC
Sent 26 Oct 2026, 14:33:50 UTC
Report deadline 31 Oct 2026, 14:33:50 UTC
Received 26 Oct 2026, 15:38:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 527233
Run time 1 hours 3 min 57 sec
CPU time 1 hours 0 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.82 MB
Peak swap size 6.85 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:34:57 (10352): wrapper (7.9.26016): starting
10:34:57 (10352): 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
10:34:58 (10352): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:34:58 (10352): 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\13\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\13\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
11:37:55 (10352): C:/Windows/system32/cmd.exe exited; CPU time 3611.406250
11:37:55 (10352): 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: 47785991 bytes.
Dumping objects ->
{3835219} normal block at 0x000002CFADAF8380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000002CFADAF8850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000002CFADAF8D90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000002CFADAF8A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002CFABFDCDE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000002CFADA9CA90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000002CFADAFEDE0, 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) : {3835130} normal block at 0x000002CFABFD8190, 8 bytes long.
 Data: <  &#248;&#171;&#207;   > 00 00 F8 AB CF 02 00 00 
{3834526} normal block at 0x000002CFADAFEB20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002CFABFD8B40, 8 bytes long.
 Data: <@U&#180;&#173;&#207;   > 40 55 B4 AD CF 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002CFABFE1E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CFABFDE0E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002CFABFE3650, 16 bytes long.
 Data: < P&#254;&#171;&#207;           > 88 50 FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CFABFE3600, 16 bytes long.
 Data: <`P&#254;&#171;&#207;           > 60 50 FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CFABFDEE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002CFABFE36F0, 16 bytes long.
 Data: <8P&#254;&#171;&#207;           > 38 50 FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CFABFE35B0, 16 bytes long.
 Data: < P&#254;&#171;&#207;           > 10 50 FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CFABFE3560, 16 bytes long.
 Data: <&#232;O&#254;&#171;&#207;           > E8 4F FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CFABFE3790, 16 bytes long.
 Data: <&#192;O&#254;&#171;&#207;           > C0 4F FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CFABFDD0F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002CFABFE34C0, 16 bytes long.
 Data: <x&#224;&#253;&#171;&#207;           > 78 E0 FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CFABFDEB30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002CFABFE3C40, 16 bytes long.
 Data: <P&#224;&#253;&#171;&#207;           > 50 E0 FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CFABFE3B00, 16 bytes long.
 Data: <(&#224;&#253;&#171;&#207;           > 28 E0 FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CFABFE2DE0, 16 bytes long.
 Data: < &#224;&#253;&#171;&#207;           > 00 E0 FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CFABFE3420, 16 bytes long.
 Data: <&#216;&#223;&#253;&#171;&#207;           > D8 DF FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CFABFE3330, 16 bytes long.
 Data: <&#176;&#223;&#253;&#171;&#207;           > B0 DF FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CFABFE33D0, 16 bytes long.
 Data: < &#223;&#253;&#171;&#207;           > 88 DF FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CFABFDF0D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002CFABFE31A0, 16 bytes long.
 Data: <`&#223;&#253;&#171;&#207;           > 60 DF FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CFABFDDF60, 320 bytes long.
 Data: <&#160;1&#254;&#171;&#207;   &#208;&#240;&#253;&#171;&#207;   > A0 31 FE AB CF 02 00 00 D0 F0 FD AB CF 02 00 00 
{268} normal block at 0x000002CFABFE3B50, 16 bytes long.
 Data: <&#160;O&#254;&#171;&#207;           > A0 4F FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CFABFE3510, 16 bytes long.
 Data: <xO&#254;&#171;&#207;           > 78 4F FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CFABFDE5F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002CFABFE3100, 16 bytes long.
 Data: <PO&#254;&#171;&#207;           > 50 4F FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CFABFDE710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002CFABFE32E0, 16 bytes long.
 Data: < N&#254;&#171;&#207;           > 98 4E FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CFABFE3AB0, 16 bytes long.
 Data: <pN&#254;&#171;&#207;           > 70 4E FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CFABFE3240, 16 bytes long.
 Data: <HN&#254;&#171;&#207;           > 48 4E FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CFABFE3CE0, 16 bytes long.
 Data: < N&#254;&#171;&#207;           > 20 4E FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CFABFE3A10, 16 bytes long.
 Data: <&#248;M&#254;&#171;&#207;           > F8 4D FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CFABFE2ED0, 16 bytes long.
 Data: <&#208;M&#254;&#171;&#207;           > D0 4D FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CFABFE2F70, 16 bytes long.
 Data: < &#211;&#253;&#171;&#207;           > 20 D3 FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CFABFDD320, 40 bytes long.
 Data: <p/&#254;&#171;&#207;    &#202;&#169;&#173;&#207;   > 70 2F FE AB CF 02 00 00 90 CA A9 AD CF 02 00 00 
{254} normal block at 0x000002CFABFE30B0, 16 bytes long.
 Data: <&#176;M&#254;&#171;&#207;           > B0 4D FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002CFABFE31F0, 16 bytes long.
 Data: < M&#254;&#171;&#207;           > 88 4D FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002CFABFDE9B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002CFABFE2F20, 16 bytes long.
 Data: <`M&#254;&#171;&#207;           > 60 4D FE AB CF 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002CFABFE4D60, 992 bytes long.
 Data: < /&#254;&#171;&#207;   &#176;&#233;&#253;&#171;&#207;   > 20 2F FE AB CF 02 00 00 B0 E9 FD AB CF 02 00 00 
{86} normal block at 0x000002CFABFDEBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002CFABFD8A00, 16 bytes long.
 Data: <&#160;&#207;&#253;&#171;&#207;           > A0 CF FD AB CF 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002CFABFDCFA0, 40 bytes long.
 Data: < &#138;&#253;&#171;&#207;   &#240;&#235;&#253;&#171;&#207;   > 00 8A FD AB CF 02 00 00 F0 EB FD AB CF 02 00 00 
{63} normal block at 0x000002CFABFD8640, 16 bytes long.
 Data: < &#234;&#163;&#201;&#247;           > 80 EA A3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CFABFD8C80, 16 bytes long.
 Data: <@&#233;&#163;&#201;&#247;           > 40 E9 A3 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CFABFD8DC0, 16 bytes long.
 Data: <&#248;W&#160;&#201;&#247;           > F8 57 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CFABFD8500, 16 bytes long.
 Data: <&#216;W&#160;&#201;&#247;           > D8 57 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CFABFD8AF0, 16 bytes long.
 Data: <P &#160;&#201;&#247;           > 50 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CFABFD84B0, 16 bytes long.
 Data: <0 &#160;&#201;&#247;           > 30 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CFABFD85F0, 16 bytes long.
 Data: <&#224; &#160;&#201;&#247;           > E0 02 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002CFABFD87D0, 16 bytes long.
 Data: <  &#160;&#201;&#247;           > 10 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002CFABFD88C0, 16 bytes long.
 Data: <p &#160;&#201;&#247;           > 70 04 A0 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002CFABFD8A50, 16 bytes long.
 Data: < &#192;&#158;&#201;&#247;           > 18 C0 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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