Task 38688775

Name test_554-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1864_0
Workunit 31630097
Created 28 Oct 2026, 16:05:08 UTC
Sent 28 Oct 2026, 16:05:14 UTC
Report deadline 2 Nov 2026, 16:05:14 UTC
Received 28 Oct 2026, 18:25:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 1 hours 21 min 43 sec
CPU time 1 hours 14 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,386.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.68 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:04:16 (5644): wrapper (7.9.26016): starting
18:04:16 (5644): 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
18:04:18 (5644): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:04:18 (5644): 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
19:23:58 (5644): C:/Windows/system32/cmd.exe exited; CPU time 4452.734375
19:23:58 (5644): 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: 84670560 bytes.
Dumping objects ->
{3835279} normal block at 0x0000022F17B90B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000022F17B90A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000022F17B90BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000022F17B90860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000022F17B90F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000022F17C3BAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000022F17C3C690, 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) : {3835190} normal block at 0x0000022F16046ED0, 8 bytes long.
 Data: <    /   > 00 00 01 16 2F 02 00 00 
{3834561} normal block at 0x0000022F17C3C9B0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000022F160471F0, 8 bytes long.
 Data: < &#234;&#185; /   > 00 EA B9 17 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022F16051110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F1603AC90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000022F16052330, 16 bytes long.
 Data: <&#184;7  /           > B8 37 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F16052740, 16 bytes long.
 Data: < 7  /           > 90 37 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F1604D140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000022F16052650, 16 bytes long.
 Data: <h7  /           > 68 37 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F16052240, 16 bytes long.
 Data: <@7  /           > 40 37 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F16052060, 16 bytes long.
 Data: < 7  /           > 18 37 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F16052E70, 16 bytes long.
 Data: <&#240;6  /           > F0 36 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F1604B840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000022F160521F0, 16 bytes long.
 Data: < ]  /           > 98 5D 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F1604CF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000022F160521A0, 16 bytes long.
 Data: <p]  /           > 70 5D 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F16052600, 16 bytes long.
 Data: <H]  /           > 48 5D 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F16052970, 16 bytes long.
 Data: < ]  /           > 20 5D 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F160526F0, 16 bytes long.
 Data: <&#248;\  /           > F8 5C 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F16052150, 16 bytes long.
 Data: <&#208;\  /           > D0 5C 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F16052560, 16 bytes long.
 Data: <&#168;\  /           > A8 5C 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F1604CC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000022F16052100, 16 bytes long.
 Data: < \  /           > 80 5C 03 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F16035C80, 320 bytes long.
 Data: < !  /    &#204;  /   > 00 21 05 16 2F 02 00 00 00 CC 04 16 2F 02 00 00 
{271} normal block at 0x0000022F160524C0, 16 bytes long.
 Data: <&#208;6  /           > D0 36 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F16052E20, 16 bytes long.
 Data: <&#168;6  /           > A8 36 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F1604CA80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000022F160525B0, 16 bytes long.
 Data: < 6  /           > 80 36 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F1604D7A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000022F160529C0, 16 bytes long.
 Data: <&#200;5  /           > C8 35 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F16052290, 16 bytes long.
 Data: <&#160;5  /           > A0 35 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F16052880, 16 bytes long.
 Data: <x5  /           > 78 35 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F16051F20, 16 bytes long.
 Data: <P5  /           > 50 35 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F16052D80, 16 bytes long.
 Data: <(5  /           > 28 35 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F16052D30, 16 bytes long.
 Data: < 5  /           > 00 35 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F16052470, 16 bytes long.
 Data: <&#240;&#182;  /           > F0 B6 04 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F1604B6F0, 40 bytes long.
 Data: <p$  /   &#192;&#186;&#195; /   > 70 24 05 16 2F 02 00 00 C0 BA C3 17 2F 02 00 00 
{257} normal block at 0x0000022F16052010, 16 bytes long.
 Data: <&#224;4  /           > E0 34 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022F160527E0, 16 bytes long.
 Data: <&#184;4  /           > B8 34 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022F1604CEA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000022F160522E0, 16 bytes long.
 Data: < 4  /           > 90 34 05 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022F16053490, 992 bytes long.
 Data: <&#224;"  /   &#160;&#206;  /   > E0 22 05 16 2F 02 00 00 A0 CE 04 16 2F 02 00 00 
{89} normal block at 0x0000022F1604D0E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000022F160465C0, 16 bytes long.
 Data: < &#186;  /           > 00 BA 04 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000022F1604BA00, 40 bytes long.
 Data: <&#192;e  /   &#224;&#208;  /   > C0 65 04 16 2F 02 00 00 E0 D0 04 16 2F 02 00 00 
{66} normal block at 0x0000022F16047240, 16 bytes long.
 Data: < &#234; &#177;&#247;           > 80 EA 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F16046B10, 16 bytes long.
 Data: <@&#233; &#177;&#247;           > 40 E9 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F16047060, 16 bytes long.
 Data: <&#248;W&#154;&#177;&#247;           > F8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F16046E80, 16 bytes long.
 Data: <&#216;W&#154;&#177;&#247;           > D8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F16046C50, 16 bytes long.
 Data: <P &#154;&#177;&#247;           > 50 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F16046C00, 16 bytes long.
 Data: <0 &#154;&#177;&#247;           > 30 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F160470B0, 16 bytes long.
 Data: <&#224; &#154;&#177;&#247;           > E0 02 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022F16046890, 16 bytes long.
 Data: <  &#154;&#177;&#247;           > 10 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022F16046F20, 16 bytes long.
 Data: <p &#154;&#177;&#247;           > 70 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022F16046840, 16 bytes long.
 Data: < &#192; &#177;&#247;           > 18 C0 98 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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