Task 38697597

Name test_76-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND8488_0
Workunit 31638160
Created 1 Nov 2026, 18:00:47 UTC
Sent 1 Nov 2026, 18:00:51 UTC
Report deadline 6 Nov 2026, 18:00:51 UTC
Received 1 Nov 2026, 21:29:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582257
Run time 3 hours 19 min 12 sec
CPU time 3 hours 0 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,913.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 867.54 MB
Peak swap size 3.70 GB
Peak disk usage 3.53 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:12:36 (16068): wrapper (7.9.26016): starting
18:12:36 (16068): 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
18:12:39 (16068): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:12:39 (16068): 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\2\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\2\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
21:28:12 (16068): C:/Windows/system32/cmd.exe exited; CPU time 10800.046875
21:28:12 (16068): 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: 177764589 bytes.
Dumping objects ->
{3835482} normal block at 0x00000185590A13A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835471} normal block at 0x00000185590A12C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x00000185590A11E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835449} normal block at 0x00000185590A0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x00000185590A0AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835407} normal block at 0x000001855914C100, 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) : {3835394} normal block at 0x0000018557687420, 8 bytes long.
 Data: <  &#249;X&#133;   > 00 00 F9 58 85 01 00 00 
{3833953} normal block at 0x00000185576876A0, 8 bytes long.
 Data: <Pn Y&#133;   > 50 6E 1A 59 85 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018557691010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001855767BB80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000185576927D0, 16 bytes long.
 Data: <H6iW&#133;           > 48 36 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018557692870, 16 bytes long.
 Data: < 6iW&#133;           > 20 36 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001855768D950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000018557692B90, 16 bytes long.
 Data: <&#248;5iW&#133;           > F8 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018557692780, 16 bytes long.
 Data: <&#208;5iW&#133;           > D0 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018557692640, 16 bytes long.
 Data: <&#168;5iW&#133;           > A8 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000185576925A0, 16 bytes long.
 Data: < 5iW&#133;           > 80 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001855768C3A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000018557692550, 16 bytes long.
 Data: <X&#212;hW&#133;           > 58 D4 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001855768E430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000018557692500, 16 bytes long.
 Data: <0&#212;hW&#133;           > 30 D4 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018557692370, 16 bytes long.
 Data: < &#212;hW&#133;           > 08 D4 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000185576922D0, 16 bytes long.
 Data: <&#224;&#211;hW&#133;           > E0 D3 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018557692AA0, 16 bytes long.
 Data: <&#184;&#211;hW&#133;           > B8 D3 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018557692960, 16 bytes long.
 Data: < &#211;hW&#133;           > 90 D3 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000185576929B0, 16 bytes long.
 Data: <h&#211;hW&#133;           > 68 D3 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001855768D710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000185576921E0, 16 bytes long.
 Data: <@&#211;hW&#133;           > 40 D3 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001855768D340, 320 bytes long.
 Data: <&#224;!iW&#133;    &#215;hW&#133;   > E0 21 69 57 85 01 00 00 10 D7 68 57 85 01 00 00 
{272} normal block at 0x0000018557692190, 16 bytes long.
 Data: <`5iW&#133;           > 60 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018557692820, 16 bytes long.
 Data: <85iW&#133;           > 38 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001855768DE90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000018557692140, 16 bytes long.
 Data: < 5iW&#133;           > 10 35 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001855768D770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000018557692E10, 16 bytes long.
 Data: <X4iW&#133;           > 58 34 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018557692BE0, 16 bytes long.
 Data: <04iW&#133;           > 30 34 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018557692000, 16 bytes long.
 Data: < 4iW&#133;           > 08 34 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000185576920F0, 16 bytes long.
 Data: <&#224;3iW&#133;           > E0 33 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018557692C30, 16 bytes long.
 Data: <&#184;3iW&#133;           > B8 33 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018557692D70, 16 bytes long.
 Data: < 3iW&#133;           > 90 33 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018557691FB0, 16 bytes long.
 Data: <p&#193;hW&#133;           > 70 C1 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001855768C170, 40 bytes long.
 Data: <&#176; iW&#133;    &#193; Y&#133;   > B0 1F 69 57 85 01 00 00 00 C1 14 59 85 01 00 00 
{258} normal block at 0x00000185576924B0, 16 bytes long.
 Data: <p3iW&#133;           > 70 33 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018557692320, 16 bytes long.
 Data: <H3iW&#133;           > 48 33 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001855768D8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000018557692690, 16 bytes long.
 Data: < 3iW&#133;           > 20 33 69 57 85 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018557693320, 992 bytes long.
 Data: < &iW&#133;   &#240;&#216;hW&#133;   > 90 26 69 57 85 01 00 00 F0 D8 68 57 85 01 00 00 
{90} normal block at 0x000001855768E0D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000018557687650, 16 bytes long.
 Data: < &#199;hW&#133;           > 20 C7 68 57 85 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001855768C720, 40 bytes long.
 Data: <PvhW&#133;   &#208;&#224;hW&#133;   > 50 76 68 57 85 01 00 00 D0 E0 68 57 85 01 00 00 
{67} normal block at 0x0000018557688000, 16 bytes long.
 Data: < &#234;&#211;&#171;&#247;           > 80 EA D3 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018557687380, 16 bytes long.
 Data: <@&#233;&#211;&#171;&#247;           > 40 E9 D3 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018557687AB0, 16 bytes long.
 Data: <&#248;W&#208;&#171;&#247;           > F8 57 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018557688190, 16 bytes long.
 Data: <&#216;W&#208;&#171;&#247;           > D8 57 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018557687600, 16 bytes long.
 Data: <P &#208;&#171;&#247;           > 50 04 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018557687A60, 16 bytes long.
 Data: <0 &#208;&#171;&#247;           > 30 04 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018557687B50, 16 bytes long.
 Data: <&#224; &#208;&#171;&#247;           > E0 02 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018557687A10, 16 bytes long.
 Data: <  &#208;&#171;&#247;           > 10 04 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018557687F60, 16 bytes long.
 Data: <p &#208;&#171;&#247;           > 70 04 D0 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018557687F10, 16 bytes long.
 Data: < &#192;&#206;&#171;&#247;           > 18 C0 CE AB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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