Task 38698916

Name test_452-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND3426_1
Workunit 31631723
Created 3 Nov 2026, 6:56:49 UTC
Sent 3 Nov 2026, 6:56:51 UTC
Report deadline 8 Nov 2026, 6:56:51 UTC
Received 3 Nov 2026, 11:41:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655011
Run time 1 hours 19 min 41 sec
CPU time 1 hours 13 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 7,990.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.46 MB
Peak swap size 2.32 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:23:12 (1396): wrapper (7.9.26016): starting
11:23:12 (1396): 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
11:23:14 (1396): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:23:14 (1396): 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
12:40:04 (1396): C:/Windows/system32/cmd.exe exited; CPU time 4392.953125
12:40:04 (1396): 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: 53001477 bytes.
Dumping objects ->
{3835177} normal block at 0x000001BF2EDB58B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000001BF2EDB5450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001BF2D2B0580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x000001BF2D2B05F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001BF2D2B0510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x000001BF2ECCC900, 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) : {3835089} normal block at 0x000001BF2D2A6B50, 8 bytes long.
 Data: <  "-&#191;   > 00 00 22 2D BF 01 00 00 
{3833945} normal block at 0x000001BF2D2A6470, 8 bytes long.
 Data: <&#224;G&#219;.&#191;   > E0 47 DB 2E BF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BF2D2B0E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BF2D295AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001BF2D2B2400, 16 bytes long.
 Data: <h3+-&#191;           > 68 33 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BF2D2B2770, 16 bytes long.
 Data: <@3+-&#191;           > 40 33 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BF2D2ACBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001BF2D2B2040, 16 bytes long.
 Data: < 3+-&#191;           > 18 33 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BF2D2B24A0, 16 bytes long.
 Data: <&#240;2+-&#191;           > F0 32 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BF2D2B1F50, 16 bytes long.
 Data: <&#200;2+-&#191;           > C8 32 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF2D2B23B0, 16 bytes long.
 Data: <&#160;2+-&#191;           > A0 32 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BF2D2B0900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001BF2D2B2AE0, 16 bytes long.
 Data: <hZ)-&#191;           > 68 5A 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BF2D2AC650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001BF2D2B2360, 16 bytes long.
 Data: <@Z)-&#191;           > 40 5A 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BF2D2B2720, 16 bytes long.
 Data: < Z)-&#191;           > 18 5A 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF2D2B1F00, 16 bytes long.
 Data: <&#240;Y)-&#191;           > F0 59 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BF2D2B2900, 16 bytes long.
 Data: <&#200;Y)-&#191;           > C8 59 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF2D2B1DC0, 16 bytes long.
 Data: <&#160;Y)-&#191;           > A0 59 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BF2D2B1CD0, 16 bytes long.
 Data: <xY)-&#191;           > 78 59 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BF2D2AC590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001BF2D2B2590, 16 bytes long.
 Data: <PY)-&#191;           > 50 59 29 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BF2D295950, 320 bytes long.
 Data: < %+-&#191;    &#197;*-&#191;   > 90 25 2B 2D BF 01 00 00 90 C5 2A 2D BF 01 00 00 
{268} normal block at 0x000001BF2D2B2810, 16 bytes long.
 Data: < 2+-&#191;           > 80 32 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF2D2B22C0, 16 bytes long.
 Data: <X2+-&#191;           > 58 32 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BF2D2ACEF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001BF2D2B25E0, 16 bytes long.
 Data: <02+-&#191;           > 30 32 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BF2D2AC530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001BF2D2B2180, 16 bytes long.
 Data: <x1+-&#191;           > 78 31 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF2D2B21D0, 16 bytes long.
 Data: <P1+-&#191;           > 50 31 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BF2D2B2A90, 16 bytes long.
 Data: <(1+-&#191;           > 28 31 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BF2D2B1FA0, 16 bytes long.
 Data: < 1+-&#191;           > 00 31 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF2D2B1E60, 16 bytes long.
 Data: <&#216;0+-&#191;           > D8 30 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BF2D2B29A0, 16 bytes long.
 Data: <&#176;0+-&#191;           > B0 30 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BF2D2B24F0, 16 bytes long.
 Data: <0 +-&#191;           > 30 0B 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BF2D2B0B30, 40 bytes long.
 Data: <&#240;$+-&#191;    &#201;&#204;.&#191;   > F0 24 2B 2D BF 01 00 00 00 C9 CC 2E BF 01 00 00 
{254} normal block at 0x000001BF2D2B2680, 16 bytes long.
 Data: < 0+-&#191;           > 90 30 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BF2D2B1EB0, 16 bytes long.
 Data: <h0+-&#191;           > 68 30 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BF2D2ACCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001BF2D2B2A40, 16 bytes long.
 Data: <@0+-&#191;           > 40 30 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BF2D2B3040, 992 bytes long.
 Data: <@*+-&#191;   &#176;&#204;*-&#191;   > 40 2A 2B 2D BF 01 00 00 B0 CC 2A 2D BF 01 00 00 
{86} normal block at 0x000001BF2D2ACE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001BF2D2A6420, 16 bytes long.
 Data: <&#208; +-&#191;           > D0 06 2B 2D BF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001BF2D2B06D0, 40 bytes long.
 Data: < d*-&#191;    &#206;*-&#191;   > 20 64 2A 2D BF 01 00 00 90 CE 2A 2D BF 01 00 00 
{63} normal block at 0x000001BF2D2A6E70, 16 bytes long.
 Data: < &#234;&#135;u&#247;           > 80 EA 87 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF2D2A6D30, 16 bytes long.
 Data: <@&#233;&#135;u&#247;           > 40 E9 87 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BF2D2A6EC0, 16 bytes long.
 Data: <&#248;W&#132;u&#247;           > F8 57 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BF2D2A70F0, 16 bytes long.
 Data: <&#216;W&#132;u&#247;           > D8 57 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BF2D2A67E0, 16 bytes long.
 Data: <P &#132;u&#247;           > 50 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BF2D2A62E0, 16 bytes long.
 Data: <0 &#132;u&#247;           > 30 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BF2D2A6970, 16 bytes long.
 Data: <&#224; &#132;u&#247;           > E0 02 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BF2D2A65B0, 16 bytes long.
 Data: <  &#132;u&#247;           > 10 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BF2D2A6790, 16 bytes long.
 Data: <p &#132;u&#247;           > 70 04 84 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BF2D2A61F0, 16 bytes long.
 Data: < &#192;&#130;u&#247;           > 18 C0 82 75 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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