Task 38682505

Name test_332-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND3019_0
Workunit 31624114
Created 27 Oct 2026, 7:59:25 UTC
Sent 27 Oct 2026, 7:59:31 UTC
Report deadline 1 Nov 2026, 7:59:31 UTC
Received 27 Oct 2026, 11:42:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639498
Run time 1 hours 37 min 20 sec
CPU time 1 hours 23 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,085.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.70 MB
Peak swap size 2.22 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:07:17 (3744): wrapper (7.9.26016): starting
04:07:17 (3744): 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
04:07:20 (3744): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:07:20 (3744): 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\7\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\7\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
05:42:19 (3744): C:/Windows/system32/cmd.exe exited; CPU time 5027.781250
05:42:19 (3744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 63054603 bytes.
Dumping objects ->
{3835279} normal block at 0x0000017AA53D0DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000017AA53D14F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000017AA53D12C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000017AA53D1100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000017AA53D0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000017AA54CBF20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000017AA3952F20, 235 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) : {3835190} normal block at 0x0000017AA39468C0, 8 bytes long.
 Data: <  >&#165;z   > 00 00 3E A5 7A 01 00 00 
{3834573} normal block at 0x0000017AA3952A60, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000017AA39465A0, 8 bytes long.
 Data: <&#192; E&#165;z   > C0 00 45 A5 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000017AA3950040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017AA393B050, 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 0x0000017AA39515D0, 16 bytes long.
 Data: <&#200;7&#149;&#163;z           > C8 37 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017AA3951210, 16 bytes long.
 Data: <&#160;7&#149;&#163;z           > A0 37 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017AA394DEA0, 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 0x0000017AA3951800, 16 bytes long.
 Data: <x7&#149;&#163;z           > 78 37 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017AA3951F30, 16 bytes long.
 Data: <P7&#149;&#163;z           > 50 37 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017AA3951BC0, 16 bytes long.
 Data: <(7&#149;&#163;z           > 28 37 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017AA3951EE0, 16 bytes long.
 Data: < 7&#149;&#163;z           > 00 37 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017AA394CE10, 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 0x0000017AA3951E90, 16 bytes long.
 Data: <&#232;&#175;&#147;&#163;z           > E8 AF 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017AA394D5A0, 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 0x0000017AA3951A80, 16 bytes long.
 Data: <&#192;&#175;&#147;&#163;z           > C0 AF 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017AA3951710, 16 bytes long.
 Data: < &#175;&#147;&#163;z           > 98 AF 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017AA3951350, 16 bytes long.
 Data: <p&#175;&#147;&#163;z           > 70 AF 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017AA39519E0, 16 bytes long.
 Data: <H&#175;&#147;&#163;z           > 48 AF 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017AA39511C0, 16 bytes long.
 Data: < &#175;&#147;&#163;z           > 20 AF 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017AA3951DF0, 16 bytes long.
 Data: <&#248;&#174;&#147;&#163;z           > F8 AE 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017AA394DA80, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000017AA3951940, 16 bytes long.
 Data: <&#208;&#174;&#147;&#163;z           > D0 AE 93 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017AA393AED0, 320 bytes long.
 Data: <@ &#149;&#163;z    &#218;&#148;&#163;z   > 40 19 95 A3 7A 01 00 00 80 DA 94 A3 7A 01 00 00 
{268} normal block at 0x0000017AA3952020, 16 bytes long.
 Data: <&#224;6&#149;&#163;z           > E0 36 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017AA39518F0, 16 bytes long.
 Data: <&#184;6&#149;&#163;z           > B8 36 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017AA394D4E0, 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 0x0000017AA3951170, 16 bytes long.
 Data: < 6&#149;&#163;z           > 90 36 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017AA394D420, 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 0x0000017AA3951D50, 16 bytes long.
 Data: <&#216;5&#149;&#163;z           > D8 35 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017AA3951D00, 16 bytes long.
 Data: <&#176;5&#149;&#163;z           > B0 35 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017AA3951CB0, 16 bytes long.
 Data: < 5&#149;&#163;z           > 88 35 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017AA3951F80, 16 bytes long.
 Data: <`5&#149;&#163;z           > 60 35 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017AA3951850, 16 bytes long.
 Data: <85&#149;&#163;z           > 38 35 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017AA3951C10, 16 bytes long.
 Data: < 5&#149;&#163;z           > 10 35 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017AA3951670, 16 bytes long.
 Data: <p&#203;&#148;&#163;z           > 70 CB 94 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017AA394CB70, 40 bytes long.
 Data: <p &#149;&#163;z    &#191;L&#165;z   > 70 16 95 A3 7A 01 00 00 20 BF 4C A5 7A 01 00 00 
{254} normal block at 0x0000017AA3951990, 16 bytes long.
 Data: <&#240;4&#149;&#163;z           > F0 34 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017AA3951530, 16 bytes long.
 Data: <&#200;4&#149;&#163;z           > C8 34 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017AA394D6C0, 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 0x0000017AA3951FD0, 16 bytes long.
 Data: <&#160;4&#149;&#163;z           > A0 34 95 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000017AA39534A0, 992 bytes long.
 Data: <&#208; &#149;&#163;z   &#192;&#214;&#148;&#163;z   > D0 1F 95 A3 7A 01 00 00 C0 D6 94 A3 7A 01 00 00 
{86} normal block at 0x0000017AA394DCC0, 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 0x0000017AA3946D20, 16 bytes long.
 Data: < &#203;&#148;&#163;z           > 00 CB 94 A3 7A 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000017AA394CB00, 40 bytes long.
 Data: < m&#148;&#163;z   &#192;&#220;&#148;&#163;z   > 20 6D 94 A3 7A 01 00 00 C0 DC 94 A3 7A 01 00 00 
{63} normal block at 0x0000017AA39465F0, 16 bytes long.
 Data: < &#234;&#237;f&#247;           > 80 EA ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017AA39470E0, 16 bytes long.
 Data: <@&#233;&#237;f&#247;           > 40 E9 ED 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017AA39469B0, 16 bytes long.
 Data: <&#248;W&#234;f&#247;           > F8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017AA39471D0, 16 bytes long.
 Data: <&#216;W&#234;f&#247;           > D8 57 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017AA3946F00, 16 bytes long.
 Data: <P &#234;f&#247;           > 50 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017AA3946550, 16 bytes long.
 Data: <0 &#234;f&#247;           > 30 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017AA3946690, 16 bytes long.
 Data: <&#224; &#234;f&#247;           > E0 02 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017AA3946730, 16 bytes long.
 Data: <  &#234;f&#247;           > 10 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017AA3946910, 16 bytes long.
 Data: <p &#234;f&#247;           > 70 04 EA 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000017AA3946D70, 16 bytes long.
 Data: < &#192;&#232;f&#247;           > 18 C0 E8 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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