Task 38683447

Name test_822-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND0093_0
Workunit 31625003
Created 27 Oct 2026, 11:51:44 UTC
Sent 27 Oct 2026, 11:51:47 UTC
Report deadline 1 Nov 2026, 11:51:47 UTC
Received 27 Oct 2026, 15:24:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 563109
Run time 1 hours 43 min 32 sec
CPU time 1 hours 26 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.83 MB
Peak swap size 2.18 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:43:40 (1872): wrapper (7.9.26016): starting
07:43:40 (1872): 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
07:43:43 (1872): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:43 (1872): 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\1\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\1\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
09:24:14 (1872): C:/Windows/system32/cmd.exe exited; CPU time 5212.031250
09:24:14 (1872): 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: 65435259 bytes.
Dumping objects ->
{3835251} normal block at 0x000002AF0A5F7860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000002AF0A5F8040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000002AF0A5F7BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000002AF0A5F7940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000002AF0A5F8580, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002AF0A5BC080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000002AF08984660, 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) : {3835162} normal block at 0x000002AF08977DB0, 8 bytes long.
 Data: <  3 &#175;   > 00 00 33 0A AF 02 00 00 
{3834555} normal block at 0x000002AF08984B20, 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 0x000002AF08977D60, 8 bytes long.
 Data: < ;i &#175;   > 00 3B 69 0A AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002AF08981FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AF0896B3D0, 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 0x000002AF08983390, 16 bytes long.
 Data: <&#216;S  &#175;           > D8 53 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AF08983070, 16 bytes long.
 Data: <&#176;S  &#175;           > B0 53 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AF0897D1C0, 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 0x000002AF08983E80, 16 bytes long.
 Data: < S  &#175;           > 88 53 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF089832F0, 16 bytes long.
 Data: <`S  &#175;           > 60 53 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF08982FD0, 16 bytes long.
 Data: <8S  &#175;           > 38 53 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AF08983D90, 16 bytes long.
 Data: < S  &#175;           > 10 53 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AF0897C340, 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 0x000002AF08983D40, 16 bytes long.
 Data: <&#200;&#207;&#151; &#175;           > C8 CF 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AF0897D4C0, 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 0x000002AF08983200, 16 bytes long.
 Data: <&#160;&#207;&#151; &#175;           > A0 CF 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AF089831B0, 16 bytes long.
 Data: <x&#207;&#151; &#175;           > 78 CF 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF08983480, 16 bytes long.
 Data: <P&#207;&#151; &#175;           > 50 CF 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF08983A70, 16 bytes long.
 Data: <(&#207;&#151; &#175;           > 28 CF 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AF089832A0, 16 bytes long.
 Data: < &#207;&#151; &#175;           > 00 CF 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AF08983CA0, 16 bytes long.
 Data: <&#216;&#206;&#151; &#175;           > D8 CE 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AF0897D460, 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 0x000002AF089837F0, 16 bytes long.
 Data: <&#176;&#206;&#151; &#175;           > B0 CE 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AF0897CEB0, 320 bytes long.
 Data: <&#240;7  &#175;   `&#212;&#151; &#175;   > F0 37 98 08 AF 02 00 00 60 D4 97 08 AF 02 00 00 
{268} normal block at 0x000002AF089837A0, 16 bytes long.
 Data: <&#240;R  &#175;           > F0 52 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AF08983610, 16 bytes long.
 Data: <&#200;R  &#175;           > C8 52 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AF0897D6A0, 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 0x000002AF08983AC0, 16 bytes long.
 Data: <&#160;R  &#175;           > A0 52 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AF0897D640, 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 0x000002AF08983520, 16 bytes long.
 Data: <&#232;Q  &#175;           > E8 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AF08982F30, 16 bytes long.
 Data: <&#192;Q  &#175;           > C0 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AF08983340, 16 bytes long.
 Data: < Q  &#175;           > 98 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AF08983020, 16 bytes long.
 Data: <pQ  &#175;           > 70 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AF08983160, 16 bytes long.
 Data: <HQ  &#175;           > 48 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AF08983430, 16 bytes long.
 Data: < Q  &#175;           > 20 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002AF08983A20, 16 bytes long.
 Data: <0&#192;&#151; &#175;           > 30 C0 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002AF0897C030, 40 bytes long.
 Data: < :  &#175;    &#192;[ &#175;   > 20 3A 98 08 AF 02 00 00 80 C0 5B 0A AF 02 00 00 
{254} normal block at 0x000002AF08983C00, 16 bytes long.
 Data: < Q  &#175;           > 00 51 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002AF089838E0, 16 bytes long.
 Data: <&#216;P  &#175;           > D8 50 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002AF0897DEE0, 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 0x000002AF089839D0, 16 bytes long.
 Data: <&#176;P  &#175;           > B0 50 98 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002AF089850B0, 992 bytes long.
 Data: <&#208;9  &#175;   &#224;&#222;&#151; &#175;   > D0 39 98 08 AF 02 00 00 E0 DE 97 08 AF 02 00 00 
{86} normal block at 0x000002AF0897DB20, 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 0x000002AF08977D10, 16 bytes long.
 Data: <p&#190;&#151; &#175;           > 70 BE 97 08 AF 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002AF0897BE70, 40 bytes long.
 Data: < }&#151; &#175;    &#219;&#151; &#175;   > 10 7D 97 08 AF 02 00 00 20 DB 97 08 AF 02 00 00 
{63} normal block at 0x000002AF08977540, 16 bytes long.
 Data: < &#234;&#139;v&#246;           > 80 EA 8B 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AF08977C70, 16 bytes long.
 Data: <@&#233;&#139;v&#246;           > 40 E9 8B 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AF08977680, 16 bytes long.
 Data: <&#248;W v&#246;           > F8 57 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002AF08977310, 16 bytes long.
 Data: <&#216;W v&#246;           > D8 57 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002AF08977B80, 16 bytes long.
 Data: <P  v&#246;           > 50 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002AF08977220, 16 bytes long.
 Data: <0  v&#246;           > 30 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002AF08977C20, 16 bytes long.
 Data: <&#224;  v&#246;           > E0 02 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002AF089771D0, 16 bytes long.
 Data: <   v&#246;           > 10 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002AF08977400, 16 bytes long.
 Data: <p  v&#246;           > 70 04 88 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002AF08977B30, 16 bytes long.
 Data: < &#192;&#134;v&#246;           > 18 C0 86 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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