Task 38683719

Name test_881-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0003_0
Workunit 31625270
Created 27 Oct 2026, 13:00:42 UTC
Sent 27 Oct 2026, 13:00:48 UTC
Report deadline 1 Nov 2026, 13:00:48 UTC
Received 27 Oct 2026, 13:27:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 25 min 19 sec
CPU time 22 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.97 MB
Peak swap size 9.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:01:45 (23900): wrapper (7.9.26016): starting
10:01:45 (23900): 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
10:01:46 (23900): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:01:46 (23900): 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\4\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\4\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
10:26:24 (23900): C:/Windows/system32/cmd.exe exited; CPU time 1354.203125
10:26:24 (23900): 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: 27432655 bytes.
Dumping objects ->
{3835223} normal block at 0x0000025284C513A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000025284C50840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000025284C50AE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x0000025284C50DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x0000025284C50BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x0000025284D4B500, 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) : {3835135} normal block at 0x0000025282F5CA50, 8 bytes long.
 Data: <  U&#131;R   > 00 00 55 83 52 02 00 00 
{3833977} normal block at 0x0000025282F5C500, 8 bytes long.
 Data: < &#232;&#197;&#132;R   > 80 E8 C5 84 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000025282F5D7C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025282F57810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000025282F64B30, 16 bytes long.
 Data: <&#232;U&#246;&#130;R           > E8 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025282F646D0, 16 bytes long.
 Data: <&#192;U&#246;&#130;R           > C0 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025282F5E620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000025282F64220, 16 bytes long.
 Data: < U&#246;&#130;R           > 98 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025282F643B0, 16 bytes long.
 Data: <pU&#246;&#130;R           > 70 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025282F641D0, 16 bytes long.
 Data: <HU&#246;&#130;R           > 48 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025282F64680, 16 bytes long.
 Data: < U&#246;&#130;R           > 20 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025282F5F5E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000025282F64DB0, 16 bytes long.
 Data: <&#168;&#252;&#244;&#130;R           > A8 FC F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025282F5EAA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000025282F63FF0, 16 bytes long.
 Data: < &#252;&#244;&#130;R           > 80 FC F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025282F64630, 16 bytes long.
 Data: <X&#252;&#244;&#130;R           > 58 FC F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025282F645E0, 16 bytes long.
 Data: <0&#252;&#244;&#130;R           > 30 FC F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025282F64540, 16 bytes long.
 Data: < &#252;&#244;&#130;R           > 08 FC F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025282F64180, 16 bytes long.
 Data: <&#224;&#251;&#244;&#130;R           > E0 FB F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025282F64AE0, 16 bytes long.
 Data: <&#184;&#251;&#244;&#130;R           > B8 FB F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025282F5EA40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000025282F63FA0, 16 bytes long.
 Data: < &#251;&#244;&#130;R           > 90 FB F4 82 52 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025282F4FB90, 320 bytes long.
 Data: <&#160;?&#246;&#130;R   @&#234;&#245;&#130;R   > A0 3F F6 82 52 02 00 00 40 EA F5 82 52 02 00 00 
{284} normal block at 0x0000025282F644F0, 16 bytes long.
 Data: < U&#246;&#130;R           > 00 55 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025282F64400, 16 bytes long.
 Data: <&#216;T&#246;&#130;R           > D8 54 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025282F5F0A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000025282F64310, 16 bytes long.
 Data: <&#176;T&#246;&#130;R           > B0 54 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025282F5E800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000025282F64E50, 16 bytes long.
 Data: <&#248;S&#246;&#130;R           > F8 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025282F64C70, 16 bytes long.
 Data: <&#208;S&#246;&#130;R           > D0 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025282F64A40, 16 bytes long.
 Data: <&#168;S&#246;&#130;R           > A8 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025282F63F50, 16 bytes long.
 Data: < S&#246;&#130;R           > 80 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025282F644A0, 16 bytes long.
 Data: <XS&#246;&#130;R           > 58 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025282F648B0, 16 bytes long.
 Data: <0S&#246;&#130;R           > 30 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025282F64720, 16 bytes long.
 Data: < &#251;&#245;&#130;R           > 90 FB F5 82 52 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025282F5FB90, 40 bytes long.
 Data: < G&#246;&#130;R    &#181;&#212;&#132;R   > 20 47 F6 82 52 02 00 00 00 B5 D4 84 52 02 00 00 
{270} normal block at 0x0000025282F64B80, 16 bytes long.
 Data: < S&#246;&#130;R           > 10 53 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025282F64130, 16 bytes long.
 Data: <&#232;R&#246;&#130;R           > E8 52 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025282F5EFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000025282F64A90, 16 bytes long.
 Data: <&#192;R&#246;&#130;R           > C0 52 F6 82 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025282F652C0, 992 bytes long.
 Data: < J&#246;&#130;R   &#224;&#239;&#245;&#130;R   > 90 4A F6 82 52 02 00 00 E0 EF F5 82 52 02 00 00 
{102} normal block at 0x0000025282F5E860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000025282F5C910, 16 bytes long.
 Data: <p&#252;&#245;&#130;R           > 70 FC F5 82 52 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000025282F5FC70, 40 bytes long.
 Data: < &#201;&#245;&#130;R   `&#232;&#245;&#130;R   > 10 C9 F5 82 52 02 00 00 60 E8 F5 82 52 02 00 00 
{79} normal block at 0x0000025282F5C870, 16 bytes long.
 Data: < &#234;&#216;}&#246;           > 80 EA D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000025282F5CF00, 16 bytes long.
 Data: <@&#233;&#216;}&#246;           > 40 E9 D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000025282F5C5F0, 16 bytes long.
 Data: <&#248;W&#213;}&#246;           > F8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025282F5C050, 16 bytes long.
 Data: <&#216;W&#213;}&#246;           > D8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025282F5CD70, 16 bytes long.
 Data: <P &#213;}&#246;           > 50 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025282F5CFA0, 16 bytes long.
 Data: <0 &#213;}&#246;           > 30 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025282F5CCD0, 16 bytes long.
 Data: <&#224; &#213;}&#246;           > E0 02 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025282F5C4B0, 16 bytes long.
 Data: <  &#213;}&#246;           > 10 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025282F5CAA0, 16 bytes long.
 Data: <p &#213;}&#246;           > 70 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025282F5C6E0, 16 bytes long.
 Data: < &#192;&#211;}&#246;           > 18 C0 D3 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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