Task 38657384

Name test_163-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0929_0
Workunit 31601039
Created 24 Oct 2026, 11:36:43 UTC
Sent 24 Oct 2026, 11:40:37 UTC
Report deadline 29 Oct 2026, 11:40:37 UTC
Received 24 Oct 2026, 13:12:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654134
Run time 44 min 32 sec
CPU time 41 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,827.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.86 MB
Peak swap size 6.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:27:54 (42788): wrapper (7.9.26016): starting
06:27:54 (42788): 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
06:27:56 (42788): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:27:56 (42788): 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
07:11:23 (42788): C:/Windows/system32/cmd.exe exited; CPU time 2472.515625
07:11:23 (42788): 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: 62069709 bytes.
Dumping objects ->
{3835490} normal block at 0x000001C4B80474D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001C4B8047380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x000001C4B80472A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x000001C4B8047460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x000001C4B80470E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x000001C4B9D992F0, 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) : {3835402} normal block at 0x000001C4B803FEC0, 8 bytes long.
 Data: <  R&#184;&#196;   > 00 00 52 B8 C4 01 00 00 
{3833961} normal block at 0x000001C4B803F9C0, 8 bytes long.
 Data: <&#192;]&#226;&#185;&#196;   > C0 5D E2 B9 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C4B8044240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C4B8038810, 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 0x000001C4B8048260, 16 bytes long.
 Data: <&#248;&#138; &#184;&#196;           > F8 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C4B8048210, 16 bytes long.
 Data: <&#208;&#138; &#184;&#196;           > D0 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C4B8041C70, 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 0x000001C4B8047B30, 16 bytes long.
 Data: <&#168;&#138; &#184;&#196;           > A8 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C4B8047F90, 16 bytes long.
 Data: < &#138; &#184;&#196;           > 80 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4B8047E50, 16 bytes long.
 Data: <X&#138; &#184;&#196;           > 58 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4B8048350, 16 bytes long.
 Data: <0&#138; &#184;&#196;           > 30 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4B8047540, 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 0x000001C4B8047E00, 16 bytes long.
 Data: < &#234; &#184;&#196;           > 88 EA 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C4B8041610, 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 0x000001C4B8047AE0, 16 bytes long.
 Data: <`&#234; &#184;&#196;           > 60 EA 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4B8048120, 16 bytes long.
 Data: <8&#234; &#184;&#196;           > 38 EA 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C4B8048760, 16 bytes long.
 Data: < &#234; &#184;&#196;           > 10 EA 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C4B8048710, 16 bytes long.
 Data: <&#232;&#233; &#184;&#196;           > E8 E9 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4B8047FE0, 16 bytes long.
 Data: <&#192;&#233; &#184;&#196;           > C0 E9 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C4B80485D0, 16 bytes long.
 Data: < &#233; &#184;&#196;           > 98 E9 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4B8041A30, 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 0x000001C4B8047EF0, 16 bytes long.
 Data: <p&#233; &#184;&#196;           > 70 E9 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4B802E970, 320 bytes long.
 Data: <&#240;~ &#184;&#196;   0  &#184;&#196;   > F0 7E 04 B8 C4 01 00 00 30 1A 04 B8 C4 01 00 00 
{276} normal block at 0x000001C4B80480D0, 16 bytes long.
 Data: < &#138; &#184;&#196;           > 10 8A 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C4B8047C20, 16 bytes long.
 Data: <&#232;&#137; &#184;&#196;           > E8 89 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4B8042090, 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 0x000001C4B8048080, 16 bytes long.
 Data: <&#192;&#137; &#184;&#196;           > C0 89 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C4B8041970, 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 0x000001C4B8047810, 16 bytes long.
 Data: < &#137; &#184;&#196;           > 08 89 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C4B8048030, 16 bytes long.
 Data: <&#224;  &#184;&#196;           > E0 88 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4B8048580, 16 bytes long.
 Data: <&#184;  &#184;&#196;           > B8 88 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C4B8047950, 16 bytes long.
 Data: <   &#184;&#196;           > 90 88 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4B80483A0, 16 bytes long.
 Data: <h  &#184;&#196;           > 68 88 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4B8047BD0, 16 bytes long.
 Data: <@  &#184;&#196;           > 40 88 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C4B8047F40, 16 bytes long.
 Data: <&#240;s &#184;&#196;           > F0 73 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4B80473F0, 40 bytes long.
 Data: <@  &#184;&#196;   &#240;&#146;&#217;&#185;&#196;   > 40 7F 04 B8 C4 01 00 00 F0 92 D9 B9 C4 01 00 00 
{262} normal block at 0x000001C4B8048440, 16 bytes long.
 Data: <   &#184;&#196;           > 20 88 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4B8047DB0, 16 bytes long.
 Data: <&#248;&#135; &#184;&#196;           > F8 87 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4B8041910, 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 0x000001C4B8047EA0, 16 bytes long.
 Data: <&#208;&#135; &#184;&#196;           > D0 87 04 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C4B80487D0, 992 bytes long.
 Data: <&#160;~ &#184;&#196;      &#184;&#196;   > A0 7E 04 B8 C4 01 00 00 10 19 04 B8 C4 01 00 00 
{94} normal block at 0x000001C4B8041C10, 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 0x000001C4B803F790, 16 bytes long.
 Data: <P&#199; &#184;&#196;           > 50 C7 02 B8 C4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C4B802C750, 40 bytes long.
 Data: < &#247; &#184;&#196;      &#184;&#196;   > 90 F7 03 B8 C4 01 00 00 10 1C 04 B8 C4 01 00 00 
{71} normal block at 0x000001C4B8040500, 16 bytes long.
 Data: < &#234;&#145; &#247;           > 80 EA 91 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C4B803F8D0, 16 bytes long.
 Data: <@&#233;&#145; &#247;           > 40 E9 91 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C4B803FAB0, 16 bytes long.
 Data: <&#248;W&#142; &#247;           > F8 57 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C4B80400A0, 16 bytes long.
 Data: <&#216;W&#142; &#247;           > D8 57 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4B803F650, 16 bytes long.
 Data: <P &#142; &#247;           > 50 04 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4B80404B0, 16 bytes long.
 Data: <0 &#142; &#247;           > 30 04 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4B8040050, 16 bytes long.
 Data: <&#224; &#142; &#247;           > E0 02 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4B803FA60, 16 bytes long.
 Data: <  &#142; &#247;           > 10 04 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4B803F6A0, 16 bytes long.
 Data: <p &#142; &#247;           > 70 04 8E 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4B803FCE0, 16 bytes long.
 Data: < &#192;&#140; &#247;           > 18 C0 8C 1C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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