Task 38682483

Name test_397-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND3663_0
Workunit 31624092
Created 27 Oct 2026, 7:54:57 UTC
Sent 27 Oct 2026, 7:55:00 UTC
Report deadline 1 Nov 2026, 7:55:00 UTC
Received 27 Oct 2026, 12:24:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 1 hours 2 min 14 sec
CPU time 1 hours 2 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.44 MB
Peak swap size 11.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:18:28 (20132): wrapper (7.9.26016): starting
12:18:28 (20132): 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
12:18:30 (20132): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:18:30 (20132): 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\29\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\29\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
13:23:45 (20132): C:/Windows/system32/cmd.exe exited; CPU time 3734.765625
13:23:45 (20132): 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: 58432575 bytes.
Dumping objects ->
{3835271} normal block at 0x000001F975AF6F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001F975AF69B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001F975AF6FD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000001F975AF6860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000001F975AF6B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000001F975A9B710, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001F975AFCF70, 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) : {3835182} normal block at 0x000001F973E16C00, 8 bytes long.
 Data: <  &#221;s&#249;   > 00 00 DD 73 F9 01 00 00 
{3834555} normal block at 0x000001F975AFD180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001F973E16840, 8 bytes long.
 Data: < x&#184;u&#249;   > 00 78 B8 75 F9 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F973E21190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F973E0AE10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001F973E22E00, 16 bytes long.
 Data: < 6&#226;s&#249;           > 88 36 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F973E22220, 16 bytes long.
 Data: <`6&#226;s&#249;           > 60 36 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F973E1CD60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001F973E22DB0, 16 bytes long.
 Data: <86&#226;s&#249;           > 38 36 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F973E225E0, 16 bytes long.
 Data: < 6&#226;s&#249;           > 10 36 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F973E21FA0, 16 bytes long.
 Data: <&#232;5&#226;s&#249;           > E8 35 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F973E22C20, 16 bytes long.
 Data: <&#192;5&#226;s&#249;           > C0 35 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F973E1B3E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001F973E22BD0, 16 bytes long.
 Data: <&#184;&#196;&#225;s&#249;           > B8 C4 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F973E1C6A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001F973E22400, 16 bytes long.
 Data: < &#196;&#225;s&#249;           > 90 C4 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F973E22D60, 16 bytes long.
 Data: <h&#196;&#225;s&#249;           > 68 C4 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F973E22270, 16 bytes long.
 Data: <@&#196;&#225;s&#249;           > 40 C4 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F973E22CC0, 16 bytes long.
 Data: < &#196;&#225;s&#249;           > 18 C4 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F973E22950, 16 bytes long.
 Data: <&#240;&#195;&#225;s&#249;           > F0 C3 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F973E223B0, 16 bytes long.
 Data: <&#200;&#195;&#225;s&#249;           > C8 C3 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F973E1CEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001F973E22810, 16 bytes long.
 Data: <&#160;&#195;&#225;s&#249;           > A0 C3 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F973E1C3A0, 320 bytes long.
 Data: < (&#226;s&#249;   &#224;&#206;&#225;s&#249;   > 10 28 E2 73 F9 01 00 00 E0 CE E1 73 F9 01 00 00 
{269} normal block at 0x000001F973E22B80, 16 bytes long.
 Data: <&#160;5&#226;s&#249;           > A0 35 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F973E228B0, 16 bytes long.
 Data: <x5&#226;s&#249;           > 78 35 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F973E1CA60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001F973E21FF0, 16 bytes long.
 Data: <P5&#226;s&#249;           > 50 35 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F973E1CA00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001F973E222C0, 16 bytes long.
 Data: < 4&#226;s&#249;           > 98 34 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F973E22590, 16 bytes long.
 Data: <p4&#226;s&#249;           > 70 34 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F973E22A90, 16 bytes long.
 Data: <H4&#226;s&#249;           > 48 34 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F973E22EF0, 16 bytes long.
 Data: < 4&#226;s&#249;           > 20 34 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F973E221D0, 16 bytes long.
 Data: <&#248;3&#226;s&#249;           > F8 33 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F973E22180, 16 bytes long.
 Data: <&#208;3&#226;s&#249;           > D0 33 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F973E22A40, 16 bytes long.
 Data: < &#178;&#225;s&#249;           > 90 B2 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F973E1B290, 40 bytes long.
 Data: <@*&#226;s&#249;    &#183;&#169;u&#249;   > 40 2A E2 73 F9 01 00 00 10 B7 A9 75 F9 01 00 00 
{255} normal block at 0x000001F973E220E0, 16 bytes long.
 Data: <&#176;3&#226;s&#249;           > B0 33 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F973E22360, 16 bytes long.
 Data: < 3&#226;s&#249;           > 88 33 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F973E1D000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001F973E22EA0, 16 bytes long.
 Data: <`3&#226;s&#249;           > 60 33 E2 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F973E23360, 992 bytes long.
 Data: <&#160;.&#226;s&#249;    &#208;&#225;s&#249;   > A0 2E E2 73 F9 01 00 00 00 D0 E1 73 F9 01 00 00 
{87} normal block at 0x000001F973E1CE20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001F973E16B60, 16 bytes long.
 Data: <&#176;&#177;&#225;s&#249;           > B0 B1 E1 73 F9 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F973E1B1B0, 40 bytes long.
 Data: <`k&#225;s&#249;    &#206;&#225;s&#249;   > 60 6B E1 73 F9 01 00 00 20 CE E1 73 F9 01 00 00 
{64} normal block at 0x000001F973E16930, 16 bytes long.
 Data: < &#234;&#249;&#249;&#247;           > 80 EA F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F973E16750, 16 bytes long.
 Data: <@&#233;&#249;&#249;&#247;           > 40 E9 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F973E16520, 16 bytes long.
 Data: <&#248;W&#246;&#249;&#247;           > F8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F973E16890, 16 bytes long.
 Data: <&#216;W&#246;&#249;&#247;           > D8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F973E16BB0, 16 bytes long.
 Data: <P &#246;&#249;&#247;           > 50 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F973E16D40, 16 bytes long.
 Data: <0 &#246;&#249;&#247;           > 30 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F973E170B0, 16 bytes long.
 Data: <&#224; &#246;&#249;&#247;           > E0 02 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F973E16CF0, 16 bytes long.
 Data: <  &#246;&#249;&#247;           > 10 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F973E16A70, 16 bytes long.
 Data: <p &#246;&#249;&#247;           > 70 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F973E16700, 16 bytes long.
 Data: < &#192;&#244;&#249;&#247;           > 18 C0 F4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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