Task 38677490

Name test_403-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND1692_0
Workunit 31619360
Created 26 Oct 2026, 14:30:35 UTC
Sent 26 Oct 2026, 14:30:39 UTC
Report deadline 31 Oct 2026, 14:30:39 UTC
Received 26 Oct 2026, 15:20:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654879
Run time 17 min 21 sec
CPU time 16 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.89 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:03:17 (23584): wrapper (7.9.26016): starting
16:03:17 (23584): 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
16:03:18 (23584): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:03:18 (23584): 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\3\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\3\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
16:19:56 (23584): C:/Windows/system32/cmd.exe exited; CPU time 988.156250
16:19:56 (23584): 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: 16484901 bytes.
Dumping objects ->
{3835018} normal block at 0x000002524B8E8550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835007} normal block at 0x000002524B8E8D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834996} normal block at 0x000002524B8E8630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3834985} normal block at 0x000002524B8E8B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3834974} normal block at 0x0000025249AA4AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3834943} normal block at 0x000002524B8F9100, 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) : {3834930} normal block at 0x0000025249A9E100, 8 bytes long.
 Data: <   JR   > 00 00 08 4A 52 02 00 00 
{3833961} normal block at 0x0000025249A9D520, 8 bytes long.
 Data: < &#228;&#183;IR   > 80 E4 B7 49 52 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025249AA13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025249A96D30, 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 0x0000025249AA5BD0, 16 bytes long.
 Data: <&#184;i&#170;IR           > B8 69 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025249AA6440, 16 bytes long.
 Data: < i&#170;IR           > 90 69 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025249A9F600, 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 0x0000025249AA5D10, 16 bytes long.
 Data: <hi&#170;IR           > 68 69 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025249AA5810, 16 bytes long.
 Data: <@i&#170;IR           > 40 69 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025249AA6580, 16 bytes long.
 Data: < i&#170;IR           > 18 69 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025249AA5AE0, 16 bytes long.
 Data: <&#240;h&#170;IR           > F0 68 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025249AA4750, 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 0x0000025249AA56D0, 16 bytes long.
 Data: <&#184;S&#170;IR           > B8 53 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025249A9EB80, 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 0x0000025249AA6490, 16 bytes long.
 Data: < S&#170;IR           > 90 53 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025249AA5CC0, 16 bytes long.
 Data: <hS&#170;IR           > 68 53 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025249AA5FE0, 16 bytes long.
 Data: <@S&#170;IR           > 40 53 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025249AA5A90, 16 bytes long.
 Data: < S&#170;IR           > 18 53 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025249AA5A40, 16 bytes long.
 Data: <&#240;R&#170;IR           > F0 52 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025249AA5D60, 16 bytes long.
 Data: <&#200;R&#170;IR           > C8 52 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025249A9F000, 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 0x0000025249AA6620, 16 bytes long.
 Data: <&#160;R&#170;IR           > A0 52 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025249AA52A0, 320 bytes long.
 Data: < f&#170;IR    &#240;&#169;IR   > 20 66 AA 49 52 02 00 00 00 F0 A9 49 52 02 00 00 
{276} normal block at 0x0000025249AA57C0, 16 bytes long.
 Data: <&#208;h&#170;IR           > D0 68 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025249AA65D0, 16 bytes long.
 Data: <&#168;h&#170;IR           > A8 68 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025249A9F960, 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 0x0000025249AA5770, 16 bytes long.
 Data: < h&#170;IR           > 80 68 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025249A9F2A0, 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 0x0000025249AA60D0, 16 bytes long.
 Data: <&#200;g&#170;IR           > C8 67 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025249AA5900, 16 bytes long.
 Data: <&#160;g&#170;IR           > A0 67 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025249AA6170, 16 bytes long.
 Data: <xg&#170;IR           > 78 67 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025249AA6080, 16 bytes long.
 Data: <Pg&#170;IR           > 50 67 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025249AA5C20, 16 bytes long.
 Data: <(g&#170;IR           > 28 67 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025249AA5860, 16 bytes long.
 Data: < g&#170;IR           > 00 67 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025249AA5F40, 16 bytes long.
 Data: <@K&#170;IR           > 40 4B AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025249AA4B40, 40 bytes long.
 Data: <@_&#170;IR    &#145;&#143;KR   > 40 5F AA 49 52 02 00 00 00 91 8F 4B 52 02 00 00 
{262} normal block at 0x0000025249AA6530, 16 bytes long.
 Data: <&#224;f&#170;IR           > E0 66 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025249AA5720, 16 bytes long.
 Data: <&#184;f&#170;IR           > B8 66 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025249A9F180, 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 0x0000025249AA5B80, 16 bytes long.
 Data: < f&#170;IR           > 90 66 AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025249AA6690, 992 bytes long.
 Data: < [&#170;IR    &#241;&#169;IR   > 80 5B AA 49 52 02 00 00 80 F1 A9 49 52 02 00 00 
{94} normal block at 0x0000025249A9F900, 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 0x0000025249A9DBB0, 16 bytes long.
 Data: < L&#170;IR           > 90 4C AA 49 52 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000025249AA4C90, 40 bytes long.
 Data: <&#176;&#219;&#169;IR    &#249;&#169;IR   > B0 DB A9 49 52 02 00 00 00 F9 A9 49 52 02 00 00 
{71} normal block at 0x0000025249A9DC50, 16 bytes long.
 Data: < &#234;&#159;7&#247;           > 80 EA 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025249A9DED0, 16 bytes long.
 Data: <@&#233;&#159;7&#247;           > 40 E9 9F 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025249A9DB10, 16 bytes long.
 Data: <&#248;W&#156;7&#247;           > F8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025249A9DDE0, 16 bytes long.
 Data: <&#216;W&#156;7&#247;           > D8 57 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025249A9D1B0, 16 bytes long.
 Data: <P &#156;7&#247;           > 50 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025249A9D250, 16 bytes long.
 Data: <0 &#156;7&#247;           > 30 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025249A9D570, 16 bytes long.
 Data: <&#224; &#156;7&#247;           > E0 02 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025249A9E010, 16 bytes long.
 Data: <  &#156;7&#247;           > 10 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025249A9D480, 16 bytes long.
 Data: <p &#156;7&#247;           > 70 04 9C 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025249A9D4D0, 16 bytes long.
 Data: < &#192;&#154;7&#247;           > 18 C0 9A 37 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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