Task 38656840

Name test_59-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND8584_2
Workunit 31599509
Created 24 Oct 2026, 11:03:45 UTC
Sent 24 Oct 2026, 11:05:21 UTC
Report deadline 29 Oct 2026, 11:05:21 UTC
Received 24 Oct 2026, 13:43:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 19 min 37 sec
CPU time 19 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,323.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.55 MB
Peak swap size 5.45 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:42:34 (8516): wrapper (7.9.26016): starting
08:42:34 (8516): 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
08:42:35 (8516): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:42:35 (8516): 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\12\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\12\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
09:42:54 (8516): C:/Windows/system32/cmd.exe exited; CPU time 1177.484375
09:42:54 (8516): 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: 74147599 bytes.
Dumping objects ->
{3835576} normal block at 0x000001A7180ED7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001A7180ED810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001A7164F5270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001A7164F5350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001A7164F5900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001A7181370C0, 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) : {3835488} normal block at 0x000001A7164EE190, 8 bytes long.
 Data: <  &#168; &#167;   > 00 00 A8 16 A7 01 00 00 
{3833961} normal block at 0x000001A7164EE0A0, 8 bytes long.
 Data: <&#192;C  &#167;   > C0 43 19 18 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A7164F21C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A7164E63C0, 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 0x000001A7164F5FA0, 16 bytes long.
 Data: <&#248;pO &#167;           > F8 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A7164F6220, 16 bytes long.
 Data: <&#208;pO &#167;           > D0 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A7164F0670, 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 0x000001A7164F6CC0, 16 bytes long.
 Data: <&#168;pO &#167;           > A8 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7164F6D10, 16 bytes long.
 Data: < pO &#167;           > 80 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A7164F6630, 16 bytes long.
 Data: <XpO &#167;           > 58 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A7164F6090, 16 bytes long.
 Data: <0pO &#167;           > 30 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7164F53C0, 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 0x000001A7164F6130, 16 bytes long.
 Data: <&#184;&#247;M &#167;           > B8 F7 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A7164EFBF0, 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 0x000001A7164F61D0, 16 bytes long.
 Data: < &#247;M &#167;           > 90 F7 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A7164F6C70, 16 bytes long.
 Data: <h&#247;M &#167;           > 68 F7 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A7164F6270, 16 bytes long.
 Data: <@&#247;M &#167;           > 40 F7 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A7164F63B0, 16 bytes long.
 Data: < &#247;M &#167;           > 18 F7 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A7164F6450, 16 bytes long.
 Data: <&#240;&#246;M &#167;           > F0 F6 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A7164F65E0, 16 bytes long.
 Data: <&#200;&#246;M &#167;           > C8 F6 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A7164EFFB0, 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 0x000001A7164F62C0, 16 bytes long.
 Data: <&#160;&#246;M &#167;           > A0 F6 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A7164DF6A0, 320 bytes long.
 Data: <&#192;bO &#167;   &#176;&#255;N &#167;   > C0 62 4F 16 A7 01 00 00 B0 FF 4E 16 A7 01 00 00 
{276} normal block at 0x000001A7164F5E60, 16 bytes long.
 Data: < pO &#167;           > 10 70 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A7164F5F50, 16 bytes long.
 Data: <&#232;oO &#167;           > E8 6F 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A7164EF8F0, 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 0x000001A7164F68B0, 16 bytes long.
 Data: <&#192;oO &#167;           > C0 6F 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A7164EFB90, 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 0x000001A7164F6BD0, 16 bytes long.
 Data: < oO &#167;           > 08 6F 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A7164F6180, 16 bytes long.
 Data: <&#224;nO &#167;           > E0 6E 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A7164F6360, 16 bytes long.
 Data: <&#184;nO &#167;           > B8 6E 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A7164F6680, 16 bytes long.
 Data: < nO &#167;           > 90 6E 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A7164F6B30, 16 bytes long.
 Data: <hnO &#167;           > 68 6E 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A7164F6A90, 16 bytes long.
 Data: <@nO &#167;           > 40 6E 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A7164F60E0, 16 bytes long.
 Data: <&#176;WO &#167;           > B0 57 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7164F57B0, 40 bytes long.
 Data: <&#224;`O &#167;   &#192;p  &#167;   > E0 60 4F 16 A7 01 00 00 C0 70 13 18 A7 01 00 00 
{262} normal block at 0x000001A7164F6A40, 16 bytes long.
 Data: < nO &#167;           > 20 6E 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A7164F6040, 16 bytes long.
 Data: <&#248;mO &#167;           > F8 6D 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7164EFC50, 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 0x000001A7164F6860, 16 bytes long.
 Data: <&#208;mO &#167;           > D0 6D 4F 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A7164F6DD0, 992 bytes long.
 Data: <`hO &#167;   P&#252;N &#167;   > 60 68 4F 16 A7 01 00 00 50 FC 4E 16 A7 01 00 00 
{94} normal block at 0x000001A7164EFE30, 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 0x000001A7164EE5A0, 16 bytes long.
 Data: <&#160;&#243;M &#167;           > A0 F3 4D 16 A7 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A7164DF3A0, 40 bytes long.
 Data: <&#160;&#229;N &#167;   0&#254;N &#167;   > A0 E5 4E 16 A7 01 00 00 30 FE 4E 16 A7 01 00 00 
{71} normal block at 0x000001A7164EE550, 16 bytes long.
 Data: < &#234;&#171;&#248;&#246;           > 80 EA AB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A7164EDA60, 16 bytes long.
 Data: <@&#233;&#171;&#248;&#246;           > 40 E9 AB F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A7164EDFB0, 16 bytes long.
 Data: <&#248;W&#168;&#248;&#246;           > F8 57 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A7164EDBF0, 16 bytes long.
 Data: <&#216;W&#168;&#248;&#246;           > D8 57 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A7164EDA10, 16 bytes long.
 Data: <P &#168;&#248;&#246;           > 50 04 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A7164EDCE0, 16 bytes long.
 Data: <0 &#168;&#248;&#246;           > 30 04 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A7164EE640, 16 bytes long.
 Data: <&#224; &#168;&#248;&#246;           > E0 02 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A7164EE230, 16 bytes long.
 Data: <  &#168;&#248;&#246;           > 10 04 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A7164EE2D0, 16 bytes long.
 Data: <p &#168;&#248;&#246;           > 70 04 A8 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A7164EDC90, 16 bytes long.
 Data: < &#192;&#166;&#248;&#246;           > 18 C0 A6 F8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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