Task 38688321

Name test_943-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND4540_1
Workunit 31629593
Created 28 Oct 2026, 13:08:08 UTC
Sent 28 Oct 2026, 13:08:13 UTC
Report deadline 2 Nov 2026, 13:08:13 UTC
Received 28 Oct 2026, 14:51:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 41 min 48 sec
CPU time 1 hours 37 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.82 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:09:09 (13628): wrapper (7.9.26016): starting
14:09:09 (13628): 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
14:09:10 (13628): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:09:10 (13628): 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
15:51:08 (13628): C:/Windows/system32/cmd.exe exited; CPU time 5842.203125
15:51:08 (13628): 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: 98635401 bytes.
Dumping objects ->
{3835513} normal block at 0x00000269CBD24D00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000269CBD25390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000269CBD25320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x00000269CBD252B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000269CBD24D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x00000269CD9D93C0, 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) : {3835425} normal block at 0x00000269CBD1F4B0, 8 bytes long.
 Data: <  *&#204;i   > 00 00 2A CC 69 02 00 00 
{3833967} normal block at 0x00000269CBD1F500, 8 bytes long.
 Data: < J&#163;&#205;i   > 20 4A A3 CD 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000269CBD20A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000269CBD15E30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000269CBD256D0, 16 bytes long.
 Data: < g&#210;&#203;i           > 88 67 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000269CBD26350, 16 bytes long.
 Data: <`g&#210;&#203;i           > 60 67 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000269CBD1FCA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x00000269CBD25630, 16 bytes long.
 Data: <8g&#210;&#203;i           > 38 67 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000269CBD255E0, 16 bytes long.
 Data: < g&#210;&#203;i           > 10 67 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000269CBD25DB0, 16 bytes long.
 Data: <&#232;f&#210;&#203;i           > E8 66 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000269CBD25680, 16 bytes long.
 Data: <&#192;f&#210;&#203;i           > C0 66 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000269CBD24F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x00000269CBD25F40, 16 bytes long.
 Data: <X&#182;&#208;&#203;i           > 58 B6 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000269CBD20060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000269CBD26300, 16 bytes long.
 Data: <0&#182;&#208;&#203;i           > 30 B6 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000269CBD25900, 16 bytes long.
 Data: < &#182;&#208;&#203;i           > 08 B6 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000269CBD25590, 16 bytes long.
 Data: <&#224;&#181;&#208;&#203;i           > E0 B5 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000269CBD25D60, 16 bytes long.
 Data: <&#184;&#181;&#208;&#203;i           > B8 B5 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000269CBD25950, 16 bytes long.
 Data: < &#181;&#208;&#203;i           > 90 B5 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000269CBD25EA0, 16 bytes long.
 Data: <h&#181;&#208;&#203;i           > 68 B5 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000269CBD1FB80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000269CBD25F90, 16 bytes long.
 Data: <@&#181;&#208;&#203;i           > 40 B5 D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000269CBD0B540, 320 bytes long.
 Data: < _&#210;&#203;i    &#251;&#209;&#203;i   > 90 5F D2 CB 69 02 00 00 80 FB D1 CB 69 02 00 00 
{279} normal block at 0x00000269CBD26120, 16 bytes long.
 Data: <&#160;f&#210;&#203;i           > A0 66 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000269CBD258B0, 16 bytes long.
 Data: <xf&#210;&#203;i           > 78 66 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000269CBD20540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x00000269CBD263F0, 16 bytes long.
 Data: <Pf&#210;&#203;i           > 50 66 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000269CBD20660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000269CBD259F0, 16 bytes long.
 Data: < e&#210;&#203;i           > 98 65 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000269CBD25EF0, 16 bytes long.
 Data: <pe&#210;&#203;i           > 70 65 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000269CBD25D10, 16 bytes long.
 Data: <He&#210;&#203;i           > 48 65 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000269CBD25540, 16 bytes long.
 Data: < e&#210;&#203;i           > 20 65 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000269CBD25860, 16 bytes long.
 Data: <&#248;d&#210;&#203;i           > F8 64 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000269CBD25FE0, 16 bytes long.
 Data: <&#208;d&#210;&#203;i           > D0 64 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000269CBD26210, 16 bytes long.
 Data: <PN&#210;&#203;i           > 50 4E D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000269CBD24E50, 40 bytes long.
 Data: < b&#210;&#203;i   &#192;&#147; &#205;i   > 10 62 D2 CB 69 02 00 00 C0 93 9D CD 69 02 00 00 
{265} normal block at 0x00000269CBD26260, 16 bytes long.
 Data: <&#176;d&#210;&#203;i           > B0 64 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000269CBD25CC0, 16 bytes long.
 Data: < d&#210;&#203;i           > 88 64 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000269CBD1FF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000269CBD25770, 16 bytes long.
 Data: <`d&#210;&#203;i           > 60 64 D2 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000269CBD26460, 992 bytes long.
 Data: <pW&#210;&#203;i   @&#255;&#209;&#203;i   > 70 57 D2 CB 69 02 00 00 40 FF D1 CB 69 02 00 00 
{97} normal block at 0x00000269CBD201E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000269CBD1EC90, 16 bytes long.
 Data: < &#239;&#208;&#203;i           > 90 EF D0 CB 69 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000269CBD0EF90, 40 bytes long.
 Data: < &#236;&#209;&#203;i   &#224; &#210;&#203;i   > 90 EC D1 CB 69 02 00 00 E0 01 D2 CB 69 02 00 00 
{74} normal block at 0x00000269CBD1F6E0, 16 bytes long.
 Data: < &#234;&#187;&#242;&#246;           > 80 EA BB F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000269CBD1EAB0, 16 bytes long.
 Data: <@&#233;&#187;&#242;&#246;           > 40 E9 BB F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000269CBD1EDD0, 16 bytes long.
 Data: <&#248;W&#184;&#242;&#246;           > F8 57 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000269CBD1F780, 16 bytes long.
 Data: <&#216;W&#184;&#242;&#246;           > D8 57 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000269CBD1F410, 16 bytes long.
 Data: <P &#184;&#242;&#246;           > 50 04 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000269CBD1F2D0, 16 bytes long.
 Data: <0 &#184;&#242;&#246;           > 30 04 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000269CBD1EC40, 16 bytes long.
 Data: <&#224; &#184;&#242;&#246;           > E0 02 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000269CBD1E8D0, 16 bytes long.
 Data: <  &#184;&#242;&#246;           > 10 04 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000269CBD1ED80, 16 bytes long.
 Data: <p &#184;&#242;&#246;           > 70 04 B8 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000269CBD1EBF0, 16 bytes long.
 Data: < &#192;&#182;&#242;&#246;           > 18 C0 B6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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