Task 38688976

Name test_887-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND6111_0
Workunit 31630262
Created 28 Oct 2026, 17:19:00 UTC
Sent 28 Oct 2026, 17:19:03 UTC
Report deadline 2 Nov 2026, 17:19:03 UTC
Received 28 Oct 2026, 17:40:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 17 min 17 sec
CPU time 16 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.53 MB
Peak swap size 13.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:23:06 (52084): wrapper (7.9.26016): starting
18:23:06 (52084): 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
18:23:07 (52084): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:23:07 (52084): 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\23\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\23\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
18:39:42 (52084): C:/Windows/system32/cmd.exe exited; CPU time 981.812500
18:39:42 (52084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 23887195 bytes.
Dumping objects ->
{3835552} normal block at 0x000001564F01C900, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001564F01CB30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001564D194C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001564D1949F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001564D195010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001564F067CF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001564F07EB30, 102 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) : {3835463} normal block at 0x000001564D18EA40, 8 bytes long.
 Data: <  nMV   > 00 00 6E 4D 56 01 00 00 
{3834688} normal block at 0x000001564F07E500, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001564D18F800, 8 bytes long.
 Data: <0&#223; OV   > 30 DF 07 4F 56 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001564D190CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001564D1868F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001564D1961C0, 16 bytes long.
 Data: <xh MV           > 78 68 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001564D196260, 16 bytes long.
 Data: <Ph MV           > 50 68 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001564D1908F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001564D195720, 16 bytes long.
 Data: <(h MV           > 28 68 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001564D195D60, 16 bytes long.
 Data: < h MV           > 00 68 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001564D1960D0, 16 bytes long.
 Data: <&#216;g MV           > D8 67 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001564D196120, 16 bytes long.
 Data: <&#176;g MV           > B0 67 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001564D194DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001564D1959A0, 16 bytes long.
 Data: < &#183; MV           > 08 B7 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001564D18FD50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001564D195B80, 16 bytes long.
 Data: <&#224;&#182; MV           > E0 B6 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001564D195770, 16 bytes long.
 Data: <&#184;&#182; MV           > B8 B6 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001564D195C20, 16 bytes long.
 Data: < &#182; MV           > 90 B6 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001564D1956D0, 16 bytes long.
 Data: <h&#182; MV           > 68 B6 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001564D1957C0, 16 bytes long.
 Data: <@&#182; MV           > 40 B6 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001564D196080, 16 bytes long.
 Data: < &#182; MV           > 18 B6 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001564D190830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001564D195B30, 16 bytes long.
 Data: <&#240;&#181; MV           > F0 B5 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001564D17B5F0, 320 bytes long.
 Data: <0[ MV   0  MV   > 30 5B 19 4D 56 01 00 00 30 08 19 4D 56 01 00 00 
{277} normal block at 0x000001564D195950, 16 bytes long.
 Data: < g MV           > 90 67 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001564D195E50, 16 bytes long.
 Data: <hg MV           > 68 67 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001564D18FAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001564D195F40, 16 bytes long.
 Data: <@g MV           > 40 67 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001564D190590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001564D196030, 16 bytes long.
 Data: < f MV           > 88 66 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001564D195D10, 16 bytes long.
 Data: <`f MV           > 60 66 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001564D195EA0, 16 bytes long.
 Data: <8f MV           > 38 66 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001564D195EF0, 16 bytes long.
 Data: < f MV           > 10 66 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001564D195900, 16 bytes long.
 Data: <&#232;e MV           > E8 65 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001564D195A90, 16 bytes long.
 Data: <&#192;e MV           > C0 65 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001564D195860, 16 bytes long.
 Data: <`J MV           > 60 4A 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001564D194A60, 40 bytes long.
 Data: <`X MV   &#240;| OV   > 60 58 19 4D 56 01 00 00 F0 7C 06 4F 56 01 00 00 
{263} normal block at 0x000001564D195810, 16 bytes long.
 Data: <&#160;e MV           > A0 65 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001564D195A40, 16 bytes long.
 Data: <xe MV           > 78 65 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001564D1903B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001564D195E00, 16 bytes long.
 Data: <Pe MV           > 50 65 19 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001564D196550, 992 bytes long.
 Data: < ^ MV   &#176;  MV   > 00 5E 19 4D 56 01 00 00 B0 03 19 4D 56 01 00 00 
{95} normal block at 0x000001564D18FC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001564D18F120, 16 bytes long.
 Data: <&#224;&#240; MV           > E0 F0 17 4D 56 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001564D17F0E0, 40 bytes long.
 Data: < &#241; MV    &#252; MV   > 20 F1 18 4D 56 01 00 00 90 FC 18 4D 56 01 00 00 
{72} normal block at 0x000001564D18EF90, 16 bytes long.
 Data: < &#234;&#161;&#241;&#247;           > 80 EA A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001564D18F4E0, 16 bytes long.
 Data: <@&#233;&#161;&#241;&#247;           > 40 E9 A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001564D18F6C0, 16 bytes long.
 Data: <&#248;W&#158;&#241;&#247;           > F8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001564D18F710, 16 bytes long.
 Data: <&#216;W&#158;&#241;&#247;           > D8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001564D18F670, 16 bytes long.
 Data: <P &#158;&#241;&#247;           > 50 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001564D18F0D0, 16 bytes long.
 Data: <0 &#158;&#241;&#247;           > 30 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001564D18EAE0, 16 bytes long.
 Data: <&#224; &#158;&#241;&#247;           > E0 02 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001564D18EC70, 16 bytes long.
 Data: <  &#158;&#241;&#247;           > 10 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001564D18F620, 16 bytes long.
 Data: <p &#158;&#241;&#247;           > 70 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001564D18F350, 16 bytes long.
 Data: < &#192;&#156;&#241;&#247;           > 18 C0 9C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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