Task 38660427

Name test_492-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND2348_0
Workunit 31603936
Created 24 Oct 2026, 14:09:04 UTC
Sent 24 Oct 2026, 14:13:30 UTC
Report deadline 29 Oct 2026, 14:13:30 UTC
Received 24 Oct 2026, 15:19:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 57 min 5 sec
CPU time 47 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 49,324.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.96 MB
Peak swap size 6.99 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:17:48 (15536): wrapper (7.9.26016): starting
07:17:48 (15536): 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
07:17:53 (15536): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:17:53 (15536): 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\2\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\2\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
08:18:41 (15536): C:/Windows/system32/cmd.exe exited; CPU time 2844.859375
08:18:41 (15536): 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: 46901645 bytes.
Dumping objects ->
{3835561} normal block at 0x000001EFE8550C20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x000001EFE8550520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x000001EFE8550EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835528} normal block at 0x000001EFE8550B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x000001EFE67F3190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835486} normal block at 0x000001EFE859A720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001EFE85B2510, 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) : {3835472} normal block at 0x000001EFE67EFE30, 8 bytes long.
 Data: <  &#200;&#230;&#239;   > 00 00 C8 E6 EF 01 00 00 
{3834691} normal block at 0x000001EFE85B2040, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001EFE67EF480, 8 bytes long.
 Data: <&#192;&#137; &#230;&#239;   > C0 89 7F E6 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001EFE67EC800, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EFE67E61C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001EFE67F9A90, 16 bytes long.
 Data: < &#166; &#230;&#239;           > 88 A6 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EFE67F9720, 16 bytes long.
 Data: <`&#166; &#230;&#239;           > 60 A6 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EFE67F4B90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001EFE67F9B30, 16 bytes long.
 Data: <8&#166; &#230;&#239;           > 38 A6 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EFE67F9180, 16 bytes long.
 Data: < &#166; &#230;&#239;           > 10 A6 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EFE67F9CC0, 16 bytes long.
 Data: <&#232;&#165; &#230;&#239;           > E8 A5 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EFE67F93B0, 16 bytes long.
 Data: <&#192;&#165; &#230;&#239;           > C0 A5 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EFE67F3350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001EFE67F9400, 16 bytes long.
 Data: <8W~&#230;&#239;           > 38 57 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EFE67F4AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001EFE67F99A0, 16 bytes long.
 Data: < W~&#230;&#239;           > 10 57 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EFE67F9D10, 16 bytes long.
 Data: <&#232;V~&#230;&#239;           > E8 56 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EFE67F9090, 16 bytes long.
 Data: <&#192;V~&#230;&#239;           > C0 56 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EFE67F9900, 16 bytes long.
 Data: < V~&#230;&#239;           > 98 56 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EFE67F9C70, 16 bytes long.
 Data: <pV~&#230;&#239;           > 70 56 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EFE67F9130, 16 bytes long.
 Data: <HV~&#230;&#239;           > 48 56 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EFE67F50D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001EFE67F9040, 16 bytes long.
 Data: < V~&#230;&#239;           > 20 56 7E E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EFE67E5620, 320 bytes long.
 Data: <@  &#230;&#239;   &#208;P &#230;&#239;   > 40 90 7F E6 EF 01 00 00 D0 50 7F E6 EF 01 00 00 
{277} normal block at 0x000001EFE67F9C20, 16 bytes long.
 Data: <&#160;&#165; &#230;&#239;           > A0 A5 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EFE67F9630, 16 bytes long.
 Data: <x&#165; &#230;&#239;           > 78 A5 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EFE67F5550, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001EFE67F9360, 16 bytes long.
 Data: <P&#165; &#230;&#239;           > 50 A5 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EFE67F4830, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001EFE67F8FF0, 16 bytes long.
 Data: < &#164; &#230;&#239;           > 98 A4 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EFE67F92C0, 16 bytes long.
 Data: <p&#164; &#230;&#239;           > 70 A4 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EFE67F9BD0, 16 bytes long.
 Data: <H&#164; &#230;&#239;           > 48 A4 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EFE67F9310, 16 bytes long.
 Data: < &#164; &#230;&#239;           > 20 A4 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EFE67F9270, 16 bytes long.
 Data: <&#248;&#163; &#230;&#239;           > F8 A3 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EFE67F98B0, 16 bytes long.
 Data: <&#208;&#163; &#230;&#239;           > D0 A3 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EFE67F9860, 16 bytes long.
 Data: < 2 &#230;&#239;           > 00 32 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EFE67F3200, 40 bytes long.
 Data: <`  &#230;&#239;    &#167;Y&#232;&#239;   > 60 98 7F E6 EF 01 00 00 20 A7 59 E8 EF 01 00 00 
{263} normal block at 0x000001EFE67F96D0, 16 bytes long.
 Data: <&#176;&#163; &#230;&#239;           > B0 A3 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EFE67F8FA0, 16 bytes long.
 Data: < &#163; &#230;&#239;           > 88 A3 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EFE67F4BF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001EFE67F9EA0, 16 bytes long.
 Data: <`&#163; &#230;&#239;           > 60 A3 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EFE67FA360, 992 bytes long.
 Data: <&#160;&#158; &#230;&#239;   &#240;K &#230;&#239;   > A0 9E 7F E6 EF 01 00 00 F0 4B 7F E6 EF 01 00 00 
{95} normal block at 0x000001EFE67F4950, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001EFE67EFF70, 16 bytes long.
 Data: <@0 &#230;&#239;           > 40 30 7F E6 EF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EFE67F3040, 40 bytes long.
 Data: <p&#255;~&#230;&#239;   PI &#230;&#239;   > 70 FF 7E E6 EF 01 00 00 50 49 7F E6 EF 01 00 00 
{72} normal block at 0x000001EFE67EF930, 16 bytes long.
 Data: < &#234;^~&#247;           > 80 EA 5E 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EFE67EF250, 16 bytes long.
 Data: <@&#233;^~&#247;           > 40 E9 5E 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EFE67EF2A0, 16 bytes long.
 Data: <&#248;W[~&#247;           > F8 57 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EFE67EFE80, 16 bytes long.
 Data: <&#216;W[~&#247;           > D8 57 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EFE67EF390, 16 bytes long.
 Data: <P [~&#247;           > 50 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EFE67EFAC0, 16 bytes long.
 Data: <0 [~&#247;           > 30 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EFE67EF7F0, 16 bytes long.
 Data: <&#224; [~&#247;           > E0 02 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EFE67EFCA0, 16 bytes long.
 Data: <  [~&#247;           > 10 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EFE67EFB10, 16 bytes long.
 Data: <p [~&#247;           > 70 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EFE67EFDE0, 16 bytes long.
 Data: < &#192;Y~&#247;           > 18 C0 59 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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