Task 38682454

Name test_987-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND3826_0
Workunit 31624068
Created 27 Oct 2026, 7:50:12 UTC
Sent 27 Oct 2026, 7:50:17 UTC
Report deadline 1 Nov 2026, 7:50:17 UTC
Received 27 Oct 2026, 10:25:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593978
Run time 46 min 36 sec
CPU time 44 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,492.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.52 MB
Peak swap size 12.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:40:19 (13620): wrapper (7.9.26016): starting
05:40:19 (13620): 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
05:40:21 (13620): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:40:21 (13620): 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\36\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\36\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
06:24:50 (13620): C:/Windows/system32/cmd.exe exited; CPU time 2663.812500
06:24:50 (13620): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 46382078 bytes.
Dumping objects ->
{3835225} normal block at 0x000002579C6B0ED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000002579C6B1250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000002579C6B1100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000002579C6B0920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002579C6B0AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000002579C75C9D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000002579AB3DEA0, 85 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) : {3835136} normal block at 0x000002579AA57820, 8 bytes long.
 Data: <  J&#156;W   > 00 00 4A 9C 57 02 00 00 
{3834533} normal block at 0x000002579AB3E120, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002579AA56F10, 8 bytes long.
 Data: <&#192;&#195;&#170;&#154;W   > C0 C3 AA 9A 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002579AA62180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002579AA630C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002579AA639E0, 16 bytes long.
 Data: <&#168;D&#166;&#154;W           > A8 44 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002579AA638F0, 16 bytes long.
 Data: < D&#166;&#154;W           > 80 44 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002579AA5D5C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002579AA63A80, 16 bytes long.
 Data: <XD&#166;&#154;W           > 58 44 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002579AA63210, 16 bytes long.
 Data: <0D&#166;&#154;W           > 30 44 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002579AA63440, 16 bytes long.
 Data: < D&#166;&#154;W           > 08 44 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002579AA64110, 16 bytes long.
 Data: <&#224;C&#166;&#154;W           > E0 43 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002579AA5BFA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002579AA63B70, 16 bytes long.
 Data: <X0&#166;&#154;W           > 58 30 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002579AA5D0E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002579AA63260, 16 bytes long.
 Data: <00&#166;&#154;W           > 30 30 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002579AA635D0, 16 bytes long.
 Data: < 0&#166;&#154;W           > 08 30 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002579AA63B20, 16 bytes long.
 Data: <&#224;/&#166;&#154;W           > E0 2F A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002579AA63BC0, 16 bytes long.
 Data: <&#184;/&#166;&#154;W           > B8 2F A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002579AA63990, 16 bytes long.
 Data: < /&#166;&#154;W           > 90 2F A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002579AA63940, 16 bytes long.
 Data: <h/&#166;&#154;W           > 68 2F A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002579AA5D080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002579AA640C0, 16 bytes long.
 Data: <@/&#166;&#154;W           > 40 2F A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002579AA62F40, 320 bytes long.
 Data: <&#192;@&#166;&#154;W    &#208;&#165;&#154;W   > C0 40 A6 9A 57 02 00 00 80 D0 A5 9A 57 02 00 00 
{272} normal block at 0x000002579AA63EE0, 16 bytes long.
 Data: <&#192;C&#166;&#154;W           > C0 43 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002579AA633F0, 16 bytes long.
 Data: < C&#166;&#154;W           > 98 43 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002579AA5D920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002579AA63800, 16 bytes long.
 Data: <pC&#166;&#154;W           > 70 43 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002579AA5D380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002579AA63760, 16 bytes long.
 Data: <&#184;B&#166;&#154;W           > B8 42 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002579AA63530, 16 bytes long.
 Data: < B&#166;&#154;W           > 90 42 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002579AA634E0, 16 bytes long.
 Data: <hB&#166;&#154;W           > 68 42 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002579AA64020, 16 bytes long.
 Data: <@B&#166;&#154;W           > 40 42 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002579AA63A30, 16 bytes long.
 Data: < B&#166;&#154;W           > 18 42 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002579AA63DF0, 16 bytes long.
 Data: <&#240;A&#166;&#154;W           > F0 41 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002579AA63490, 16 bytes long.
 Data: < &#189;&#165;&#154;W           > 00 BD A5 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002579AA5BD00, 40 bytes long.
 Data: < 4&#166;&#154;W   &#208;&#201;u&#156;W   > 90 34 A6 9A 57 02 00 00 D0 C9 75 9C 57 02 00 00 
{258} normal block at 0x000002579AA63AD0, 16 bytes long.
 Data: <&#208;A&#166;&#154;W           > D0 41 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002579AA63D00, 16 bytes long.
 Data: <&#168;A&#166;&#154;W           > A8 41 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002579AA5D500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002579AA63DA0, 16 bytes long.
 Data: < A&#166;&#154;W           > 80 41 A6 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002579AA64180, 992 bytes long.
 Data: <&#160;=&#166;&#154;W    &#213;&#165;&#154;W   > A0 3D A6 9A 57 02 00 00 00 D5 A5 9A 57 02 00 00 
{90} normal block at 0x000002579AA5D2C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002579AA57640, 16 bytes long.
 Data: < &#195;&#165;&#154;W           > 20 C3 A5 9A 57 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002579AA5C320, 40 bytes long.
 Data: <@v&#165;&#154;W   &#192;&#210;&#165;&#154;W   > 40 76 A5 9A 57 02 00 00 C0 D2 A5 9A 57 02 00 00 
{67} normal block at 0x000002579AA577D0, 16 bytes long.
 Data: < &#234;&#217;&#218;&#247;           > 80 EA D9 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002579AA574B0, 16 bytes long.
 Data: <@&#233;&#217;&#218;&#247;           > 40 E9 D9 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002579AA57410, 16 bytes long.
 Data: <&#248;W&#214;&#218;&#247;           > F8 57 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002579AA573C0, 16 bytes long.
 Data: <&#216;W&#214;&#218;&#247;           > D8 57 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002579AA576E0, 16 bytes long.
 Data: <P &#214;&#218;&#247;           > 50 04 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002579AA570F0, 16 bytes long.
 Data: <0 &#214;&#218;&#247;           > 30 04 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002579AA57500, 16 bytes long.
 Data: <&#224; &#214;&#218;&#247;           > E0 02 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002579AA57320, 16 bytes long.
 Data: <  &#214;&#218;&#247;           > 10 04 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002579AA56E70, 16 bytes long.
 Data: <p &#214;&#218;&#247;           > 70 04 D6 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002579AA572D0, 16 bytes long.
 Data: < &#192;&#212;&#218;&#247;           > 18 C0 D4 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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