Task 38677901

Name test_200-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND1719_0
Workunit 31619754
Created 26 Oct 2026, 15:45:54 UTC
Sent 26 Oct 2026, 15:46:07 UTC
Report deadline 31 Oct 2026, 15:46:07 UTC
Received 26 Oct 2026, 16:07:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 20 min 26 sec
CPU time 18 min 33 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,609.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.69 MB
Peak swap size 8.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:47:17 (22044): wrapper (7.9.26016): starting
15:47:17 (22044): 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
15:47:18 (22044): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:47:18 (22044): 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\15\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\15\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
16:06:51 (22044): C:/Windows/system32/cmd.exe exited; CPU time 1113.296875
16:06:51 (22044): 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: 20510731 bytes.
Dumping objects ->
{3835253} normal block at 0x000001DD74F591E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001DD74F348B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001DD74F347D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x000001DD74F34D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001DD74F34D10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x000001DD76DA8300, 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) : {3835165} normal block at 0x000001DD74F2FDD0, 8 bytes long.
 Data: <  Eu&#221;   > 00 00 45 75 DD 01 00 00 
{3833961} normal block at 0x000001DD74F305A0, 8 bytes long.
 Data: <&#224;H&#224;v&#221;   > E0 48 E0 76 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DD74F30E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DD74F1F030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DD74F36050, 16 bytes long.
 Data: <HV&#243;t&#221;           > 48 56 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DD74F35D30, 16 bytes long.
 Data: < V&#243;t&#221;           > 20 56 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DD74F2F2A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DD74F359C0, 16 bytes long.
 Data: <&#248;U&#243;t&#221;           > F8 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DD74F36140, 16 bytes long.
 Data: <&#208;U&#243;t&#221;           > D0 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD74F358D0, 16 bytes long.
 Data: <&#168;U&#243;t&#221;           > A8 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD74F35F60, 16 bytes long.
 Data: < U&#243;t&#221;           > 80 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DD74F34B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DD74F35AB0, 16 bytes long.
 Data: <X &#242;t&#221;           > 58 03 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DD74F2EE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DD74F35C90, 16 bytes long.
 Data: <0 &#242;t&#221;           > 30 03 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DD74F357E0, 16 bytes long.
 Data: <  &#242;t&#221;           > 08 03 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD74F362D0, 16 bytes long.
 Data: <&#224; &#242;t&#221;           > E0 02 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DD74F35CE0, 16 bytes long.
 Data: <&#184; &#242;t&#221;           > B8 02 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DD74F36000, 16 bytes long.
 Data: <  &#242;t&#221;           > 90 02 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD74F36230, 16 bytes long.
 Data: <h &#242;t&#221;           > 68 02 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD74F2F5A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DD74F35F10, 16 bytes long.
 Data: <@ &#242;t&#221;           > 40 02 F2 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DD74F20240, 320 bytes long.
 Data: < _&#243;t&#221;   &#160;&#245;&#242;t&#221;   > 10 5F F3 74 DD 01 00 00 A0 F5 F2 74 DD 01 00 00 
{276} normal block at 0x000001DD74F35FB0, 16 bytes long.
 Data: <`U&#243;t&#221;           > 60 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD74F36320, 16 bytes long.
 Data: <8U&#243;t&#221;           > 38 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DD74F2EDC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DD74F35790, 16 bytes long.
 Data: < U&#243;t&#221;           > 10 55 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DD74F2F300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DD74F36690, 16 bytes long.
 Data: <XT&#243;t&#221;           > 58 54 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DD74F35970, 16 bytes long.
 Data: <0T&#243;t&#221;           > 30 54 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DD74F36280, 16 bytes long.
 Data: < T&#243;t&#221;           > 08 54 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD74F36460, 16 bytes long.
 Data: <&#224;S&#243;t&#221;           > E0 53 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DD74F30730, 16 bytes long.
 Data: <&#184;S&#243;t&#221;           > B8 53 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD74F2FAB0, 16 bytes long.
 Data: < S&#243;t&#221;           > 90 53 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DD74F306E0, 16 bytes long.
 Data: <&#240;M&#243;t&#221;           > F0 4D F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD74F34DF0, 40 bytes long.
 Data: <&#224; &#243;t&#221;    &#131;&#218;v&#221;   > E0 06 F3 74 DD 01 00 00 00 83 DA 76 DD 01 00 00 
{262} normal block at 0x000001DD74F2FF10, 16 bytes long.
 Data: <pS&#243;t&#221;           > 70 53 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DD74F2FC90, 16 bytes long.
 Data: <HS&#243;t&#221;           > 48 53 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DD74F2EF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DD74F30690, 16 bytes long.
 Data: < S&#243;t&#221;           > 20 53 F3 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DD74F35320, 992 bytes long.
 Data: <  &#243;t&#221;   @&#239;&#242;t&#221;   > 90 06 F3 74 DD 01 00 00 40 EF F2 74 DD 01 00 00 
{94} normal block at 0x000001DD74F2F4E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DD74F302D0, 16 bytes long.
 Data: <@&#245;&#241;t&#221;           > 40 F5 F1 74 DD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DD74F1F540, 40 bytes long.
 Data: <&#208; &#243;t&#221;   &#224;&#244;&#242;t&#221;   > D0 02 F3 74 DD 01 00 00 E0 F4 F2 74 DD 01 00 00 
{71} normal block at 0x000001DD74F30050, 16 bytes long.
 Data: < &#234;tx&#247;           > 80 EA 74 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DD74F30320, 16 bytes long.
 Data: <@&#233;tx&#247;           > 40 E9 74 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DD74F30410, 16 bytes long.
 Data: <&#248;Wqx&#247;           > F8 57 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DD74F30780, 16 bytes long.
 Data: <&#216;Wqx&#247;           > D8 57 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DD74F30000, 16 bytes long.
 Data: <P qx&#247;           > 50 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD74F2F880, 16 bytes long.
 Data: <0 qx&#247;           > 30 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD74F2FE20, 16 bytes long.
 Data: <&#224; qx&#247;           > E0 02 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD74F300A0, 16 bytes long.
 Data: <  qx&#247;           > 10 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD74F30280, 16 bytes long.
 Data: <p qx&#247;           > 70 04 71 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD74F30230, 16 bytes long.
 Data: < &#192;ox&#247;           > 18 C0 6F 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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