Task 38699877

Name test_322-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND1499_0
Workunit 31640235
Created 5 Nov 2026, 21:29:25 UTC
Sent 5 Nov 2026, 21:29:27 UTC
Report deadline 10 Nov 2026, 21:29:27 UTC
Received 6 Nov 2026, 0:07:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652968
Run time 2 hours 31 min 33 sec
CPU time 2 hours 31 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,606.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.59 MB
Peak swap size 5.34 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:30:50 (11860): wrapper (7.9.26016): starting
22:30:50 (11860): 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
22:31:03 (11860): Library/usr/bin/tar.exe exited; CPU time 0.125000
22:31:03 (11860): 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
01:07:01 (11860): C:/Windows/system32/cmd.exe exited; CPU time 9093.765625
01:07:01 (11860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 165399111 bytes.
Dumping objects ->
{3835425} normal block at 0x00000196FE539B40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835414} normal block at 0x00000196FE539E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835403} normal block at 0x00000196FE53A630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835392} normal block at 0x00000196FE53A0F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x00000196FE514880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835350} normal block at 0x00000196FEE7B5D0, 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) : {3835337} normal block at 0x00000196FE50E3B0, 8 bytes long.
 Data: <  &#167;&#254;&#150;   > 00 00 A7 FE 96 01 00 00 
{3833961} normal block at 0x00000196FE50E720, 8 bytes long.
 Data: <&#160;=Q&#254;&#150;   > A0 3D 51 FE 96 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000196FE4FF1E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000196FE506DB0, 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 0x00000196FE515E40, 16 bytes long.
 Data: < eQ&#254;&#150;           > 18 65 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000196FE5155D0, 16 bytes long.
 Data: <&#240;dQ&#254;&#150;           > F0 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000196FE510560, 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 0x00000196FE515B70, 16 bytes long.
 Data: <&#200;dQ&#254;&#150;           > C8 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000196FE515FD0, 16 bytes long.
 Data: <&#160;dQ&#254;&#150;           > A0 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000196FE515AD0, 16 bytes long.
 Data: <xdQ&#254;&#150;           > 78 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000196FE515490, 16 bytes long.
 Data: <PdQ&#254;&#150;           > 50 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000196FE514A40, 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 0x00000196FE515120, 16 bytes long.
 Data: <8&#182;O&#254;&#150;           > 38 B6 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000196FE5102C0, 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 0x00000196FE5151C0, 16 bytes long.
 Data: < &#182;O&#254;&#150;           > 10 B6 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000196FE515670, 16 bytes long.
 Data: <&#232;&#181;O&#254;&#150;           > E8 B5 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000196FE515F30, 16 bytes long.
 Data: <&#192;&#181;O&#254;&#150;           > C0 B5 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000196FE515990, 16 bytes long.
 Data: < &#181;O&#254;&#150;           > 98 B5 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000196FE515530, 16 bytes long.
 Data: <p&#181;O&#254;&#150;           > 70 B5 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000196FE515580, 16 bytes long.
 Data: <H&#181;O&#254;&#150;           > 48 B5 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000196FE510440, 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 0x00000196FE515DF0, 16 bytes long.
 Data: < &#181;O&#254;&#150;           > 20 B5 4F FE 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000196FE4FB520, 320 bytes long.
 Data: <&#240;]Q&#254;&#150;   @ Q&#254;&#150;   > F0 5D 51 FE 96 01 00 00 40 04 51 FE 96 01 00 00 
{276} normal block at 0x00000196FE515A80, 16 bytes long.
 Data: <0dQ&#254;&#150;           > 30 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000196FE515A30, 16 bytes long.
 Data: < dQ&#254;&#150;           > 08 64 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000196FE50FC00, 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 0x00000196FE5159E0, 16 bytes long.
 Data: <&#224;cQ&#254;&#150;           > E0 63 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000196FE50FFC0, 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 0x00000196FE515620, 16 bytes long.
 Data: <(cQ&#254;&#150;           > 28 63 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000196FE515CB0, 16 bytes long.
 Data: < cQ&#254;&#150;           > 00 63 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000196FE5150D0, 16 bytes long.
 Data: <&#216;bQ&#254;&#150;           > D8 62 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000196FE515170, 16 bytes long.
 Data: <&#176;bQ&#254;&#150;           > B0 62 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000196FE515300, 16 bytes long.
 Data: < bQ&#254;&#150;           > 88 62 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000196FE5152B0, 16 bytes long.
 Data: <`bQ&#254;&#150;           > 60 62 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000196FE515940, 16 bytes long.
 Data: <pEQ&#254;&#150;           > 70 45 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000196FE514570, 40 bytes long.
 Data: <@YQ&#254;&#150;   &#208;&#181;&#231;&#254;&#150;   > 40 59 51 FE 96 01 00 00 D0 B5 E7 FE 96 01 00 00 
{262} normal block at 0x00000196FE515DA0, 16 bytes long.
 Data: <@bQ&#254;&#150;           > 40 62 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000196FE5153F0, 16 bytes long.
 Data: < bQ&#254;&#150;           > 18 62 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000196FE50FEA0, 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 0x00000196FE515B20, 16 bytes long.
 Data: <&#240;aQ&#254;&#150;           > F0 61 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000196FE5161F0, 992 bytes long.
 Data: < [Q&#254;&#150;   &#160;&#254;P&#254;&#150;   > 20 5B 51 FE 96 01 00 00 A0 FE 50 FE 96 01 00 00 
{94} normal block at 0x00000196FE510260, 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 0x00000196FE50E220, 16 bytes long.
 Data: <&#208;IQ&#254;&#150;           > D0 49 51 FE 96 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000196FE5149D0, 40 bytes long.
 Data: < &#226;P&#254;&#150;   ` Q&#254;&#150;   > 20 E2 50 FE 96 01 00 00 60 02 51 FE 96 01 00 00 
{71} normal block at 0x00000196FE50ED60, 16 bytes long.
 Data: < &#234;&#137;&#253;&#247;           > 80 EA 89 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000196FE50EA40, 16 bytes long.
 Data: <@&#233;&#137;&#253;&#247;           > 40 E9 89 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000196FE50EAE0, 16 bytes long.
 Data: <&#248;W&#134;&#253;&#247;           > F8 57 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000196FE50E770, 16 bytes long.
 Data: <&#216;W&#134;&#253;&#247;           > D8 57 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000196FE50E9F0, 16 bytes long.
 Data: <P &#134;&#253;&#247;           > 50 04 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000196FE50E9A0, 16 bytes long.
 Data: <0 &#134;&#253;&#247;           > 30 04 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000196FE50E540, 16 bytes long.
 Data: <&#224; &#134;&#253;&#247;           > E0 02 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000196FE50EBD0, 16 bytes long.
 Data: <  &#134;&#253;&#247;           > 10 04 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000196FE50E680, 16 bytes long.
 Data: <p &#134;&#253;&#247;           > 70 04 86 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000196FE50E1D0, 16 bytes long.
 Data: < &#192;&#132;&#253;&#247;           > 18 C0 84 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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