Task 38678570

Name test_538-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND0126_0
Workunit 31620384
Created 26 Oct 2026, 17:51:02 UTC
Sent 26 Oct 2026, 17:51:05 UTC
Report deadline 31 Oct 2026, 17:51:05 UTC
Received 26 Oct 2026, 18:59:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654844
Run time 34 min 27 sec
CPU time 30 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,325.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.71 MB
Peak swap size 2.39 GB
Peak disk usage 4.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:24:54 (1680): wrapper (7.9.26016): starting
20:24:54 (1680): 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
20:24:56 (1680): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:24:56 (1680): 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 'G:\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 'G:\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
20:57:39 (1680): C:/Windows/system32/cmd.exe exited; CPU time 1843.609375
20:57:39 (1680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 23463501 bytes.
Dumping objects ->
{3835451} normal block at 0x0000012892025CE0, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x0000012892025C70, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x0000012892025420, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835418} normal block at 0x00000128920259D0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835407} normal block at 0x0000012892025490, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835376} normal block at 0x0000012893A64BE0, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835365} normal block at 0x000001289397E2B0, 160 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) : {3835362} normal block at 0x0000012891FF7440, 8 bytes long.
 Data: <  &#250;&#145;(   > 00 00 FA 91 28 01 00 00 
{3834641} normal block at 0x000001289397E1D0, 160 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 0x0000012891FF6BD0, 8 bytes long.
 Data: <&#240; &#172;&#147;(   > F0 13 AC 93 28 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000012892000830, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012891FEC430, 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 0x0000012892002090, 16 bytes long.
 Data: <&#216;. &#146;(           > D8 2E 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012892001FF0, 16 bytes long.
 Data: <&#176;. &#146;(           > B0 2E 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012891FFCFE0, 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 0x0000012892001FA0, 16 bytes long.
 Data: < . &#146;(           > 88 2E 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000128920018C0, 16 bytes long.
 Data: <`. &#146;(           > 60 2E 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012892001910, 16 bytes long.
 Data: <8. &#146;(           > 38 2E 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012892002130, 16 bytes long.
 Data: < . &#146;(           > 10 2E 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012891FFBE10, 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 0x0000012892001690, 16 bytes long.
 Data: <xZ&#254;&#145;(           > 78 5A FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012891FFD940, 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 0x0000012892001F50, 16 bytes long.
 Data: <PZ&#254;&#145;(           > 50 5A FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012892001640, 16 bytes long.
 Data: <(Z&#254;&#145;(           > 28 5A FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012892001870, 16 bytes long.
 Data: < Z&#254;&#145;(           > 00 5A FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000128920023B0, 16 bytes long.
 Data: <&#216;Y&#254;&#145;(           > D8 59 FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012892002400, 16 bytes long.
 Data: <&#176;Y&#254;&#145;(           > B0 59 FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012892001F00, 16 bytes long.
 Data: < Y&#254;&#145;(           > 88 59 FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012891FFD3A0, 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 0x0000012892001820, 16 bytes long.
 Data: <`Y&#254;&#145;(           > 60 59 FE 91 28 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012891FE5960, 320 bytes long.
 Data: <   &#146;(   &#160;&#211; &#145;(   > 20 18 00 92 28 01 00 00 A0 D3 FF 91 28 01 00 00 
{268} normal block at 0x00000128920017D0, 16 bytes long.
 Data: <&#240;- &#146;(           > F0 2D 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012892002540, 16 bytes long.
 Data: <&#200;- &#146;(           > C8 2D 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012891FFD5E0, 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 0x0000012892002360, 16 bytes long.
 Data: <&#160;- &#146;(           > A0 2D 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012891FFD7C0, 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 0x0000012892001DC0, 16 bytes long.
 Data: <&#232;, &#146;(           > E8 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012892001D70, 16 bytes long.
 Data: <&#192;, &#146;(           > C0 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000128920024F0, 16 bytes long.
 Data: < , &#146;(           > 98 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012892001780, 16 bytes long.
 Data: <p, &#146;(           > 70 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012892001D20, 16 bytes long.
 Data: <H, &#146;(           > 48 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000128920022C0, 16 bytes long.
 Data: < , &#146;(           > 20 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012892001E60, 16 bytes long.
 Data: < &#190; &#145;(           > 80 BE FF 91 28 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000012891FFBE80, 40 bytes long.
 Data: <`  &#146;(   &#224;K&#166;&#147;(   > 60 1E 00 92 28 01 00 00 E0 4B A6 93 28 01 00 00 
{254} normal block at 0x0000012892001C30, 16 bytes long.
 Data: < , &#146;(           > 00 2C 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000012892002310, 16 bytes long.
 Data: <&#216;+ &#146;(           > D8 2B 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000012891FFD520, 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 0x0000012892002270, 16 bytes long.
 Data: <&#176;+ &#146;(           > B0 2B 00 92 28 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000012892002BB0, 992 bytes long.
 Data: <p" &#146;(    &#213; &#145;(   > 70 22 00 92 28 01 00 00 20 D5 FF 91 28 01 00 00 
{86} normal block at 0x0000012891FFD880, 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 0x0000012891FF7760, 16 bytes long.
 Data: <&#240;&#190; &#145;(           > F0 BE FF 91 28 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000012891FFBEF0, 40 bytes long.
 Data: <`w &#145;(    &#216; &#145;(   > 60 77 FF 91 28 01 00 00 80 D8 FF 91 28 01 00 00 
{63} normal block at 0x0000012891FF78F0, 16 bytes long.
 Data: < &#234;"&#209;&#246;           > 80 EA 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012891FF7350, 16 bytes long.
 Data: <@&#233;"&#209;&#246;           > 40 E9 22 D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012891FF7620, 16 bytes long.
 Data: <&#248;W &#209;&#246;           > F8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012891FF75D0, 16 bytes long.
 Data: <&#216;W &#209;&#246;           > D8 57 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012891FF7300, 16 bytes long.
 Data: <P  &#209;&#246;           > 50 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012891FF7260, 16 bytes long.
 Data: <0  &#209;&#246;           > 30 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000012891FF6E00, 16 bytes long.
 Data: <&#224;  &#209;&#246;           > E0 02 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000012891FF6F90, 16 bytes long.
 Data: <   &#209;&#246;           > 10 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000012891FF7170, 16 bytes long.
 Data: <p  &#209;&#246;           > 70 04 1F D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000012891FF73A0, 16 bytes long.
 Data: < &#192; &#209;&#246;           > 18 C0 1D D1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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