Task 38686281

Name test_85-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND8694_0
Workunit 31627717
Created 28 Oct 2026, 1:41:05 UTC
Sent 28 Oct 2026, 1:41:09 UTC
Report deadline 2 Nov 2026, 1:41:09 UTC
Received 28 Oct 2026, 4:45:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 1 hours 32 min 32 sec
CPU time 1 hours 18 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,806.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.10 MB
Peak swap size 5.24 GB
Peak disk usage 3.75 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:15:03 (14716): wrapper (7.9.26016): starting
20:15:03 (14716): 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
20:15:07 (14716): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:15:07 (14716): 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: Exiting with failure status due to previous errors
21:45:07 (14716): C:/Windows/system32/cmd.exe exited; CPU time 4731.875000
21:45:07 (14716): 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: 76645493 bytes.
Dumping objects ->
{3835221} normal block at 0x000001AE836F12C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001AE836F0A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001AE836F1020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001AE836F08B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001AE836F0AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001AE837ED0E0, 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) : {3835133} normal block at 0x000001AE81C35B40, 8 bytes long.
 Data: <  &#192; &#174;   > 00 00 C0 81 AE 01 00 00 
{3833949} normal block at 0x000001AE81C36270, 8 bytes long.
 Data: < }&#132;&#131;&#174;   > 10 7D 84 83 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001AE81C413D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AE81C2B730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001AE81C42460, 16 bytes long.
 Data: <XG&#196; &#174;           > 58 47 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AE81C42640, 16 bytes long.
 Data: <0G&#196; &#174;           > 30 47 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AE81C3B5C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001AE81C430E0, 16 bytes long.
 Data: < G&#196; &#174;           > 08 47 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AE81C42C30, 16 bytes long.
 Data: <&#224;F&#196; &#174;           > E0 46 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AE81C43040, 16 bytes long.
 Data: <&#184;F&#196; &#174;           > B8 46 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AE81C42FA0, 16 bytes long.
 Data: < F&#196; &#174;           > 90 46 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AE81C3C5C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001AE81C42B90, 16 bytes long.
 Data: <X&#191;&#194; &#174;           > 58 BF C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AE81C3A9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001AE81C42E10, 16 bytes long.
 Data: <0&#191;&#194; &#174;           > 30 BF C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AE81C433B0, 16 bytes long.
 Data: < &#191;&#194; &#174;           > 08 BF C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AE81C43360, 16 bytes long.
 Data: <&#224;&#190;&#194; &#174;           > E0 BE C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AE81C43310, 16 bytes long.
 Data: <&#184;&#190;&#194; &#174;           > B8 BE C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AE81C43270, 16 bytes long.
 Data: < &#190;&#194; &#174;           > 90 BE C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AE81C427D0, 16 bytes long.
 Data: <h&#190;&#194; &#174;           > 68 BE C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AE81C3A840, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x000001AE81C42F50, 16 bytes long.
 Data: <@&#190;&#194; &#174;           > 40 BE C2 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AE81C2BE40, 320 bytes long.
 Data: <P/&#196; &#174;   @&#168;&#195; &#174;   > 50 2F C4 81 AE 01 00 00 40 A8 C3 81 AE 01 00 00 
{270} normal block at 0x000001AE81C42D20, 16 bytes long.
 Data: <pF&#196; &#174;           > 70 46 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AE81C42780, 16 bytes long.
 Data: <HF&#196; &#174;           > 48 46 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AE81C3ACC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001AE81C42A00, 16 bytes long.
 Data: < F&#196; &#174;           > 20 46 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AE81C3ABA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001AE81C42FF0, 16 bytes long.
 Data: <hE&#196; &#174;           > 68 45 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AE81C42F00, 16 bytes long.
 Data: <@E&#196; &#174;           > 40 45 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AE81C42DC0, 16 bytes long.
 Data: < E&#196; &#174;           > 18 45 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AE81C43220, 16 bytes long.
 Data: <&#240;D&#196; &#174;           > F0 44 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AE81C42AF0, 16 bytes long.
 Data: <&#200;D&#196; &#174;           > C8 44 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AE81C42C80, 16 bytes long.
 Data: <&#160;D&#196; &#174;           > A0 44 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AE81C432C0, 16 bytes long.
 Data: < &#199;&#195; &#174;           > 10 C7 C3 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AE81C3C710, 40 bytes long.
 Data: <&#192;2&#196; &#174;   &#224;&#208;~&#131;&#174;   > C0 32 C4 81 AE 01 00 00 E0 D0 7E 83 AE 01 00 00 
{256} normal block at 0x000001AE81C43180, 16 bytes long.
 Data: < D&#196; &#174;           > 80 44 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AE81C43090, 16 bytes long.
 Data: <XD&#196; &#174;           > 58 44 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AE81C3B320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001AE81C42AA0, 16 bytes long.
 Data: <0D&#196; &#174;           > 30 44 C4 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AE81C44430, 992 bytes long.
 Data: <&#160;*&#196; &#174;    &#179;&#195; &#174;   > A0 2A C4 81 AE 01 00 00 20 B3 C3 81 AE 01 00 00 
{88} normal block at 0x000001AE81C3AB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001AE81C35C30, 16 bytes long.
 Data: <&#240;&#199;&#195; &#174;           > F0 C7 C3 81 AE 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001AE81C3C7F0, 40 bytes long.
 Data: <0\&#195; &#174;   @&#171;&#195; &#174;   > 30 5C C3 81 AE 01 00 00 40 AB C3 81 AE 01 00 00 
{65} normal block at 0x000001AE81C36220, 16 bytes long.
 Data: < &#234;Q&#201;&#247;           > 80 EA 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AE81C35D20, 16 bytes long.
 Data: <@&#233;Q&#201;&#247;           > 40 E9 51 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AE81C35F00, 16 bytes long.
 Data: <&#248;WN&#201;&#247;           > F8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AE81C36860, 16 bytes long.
 Data: <&#216;WN&#201;&#247;           > D8 57 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AE81C36450, 16 bytes long.
 Data: <P N&#201;&#247;           > 50 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AE81C36130, 16 bytes long.
 Data: <0 N&#201;&#247;           > 30 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AE81C36810, 16 bytes long.
 Data: <&#224; N&#201;&#247;           > E0 02 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AE81C361D0, 16 bytes long.
 Data: <  N&#201;&#247;           > 10 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AE81C35BE0, 16 bytes long.
 Data: <p N&#201;&#247;           > 70 04 4E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AE81C36360, 16 bytes long.
 Data: < &#192;L&#201;&#247;           > 18 C0 4C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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