Task 38654791

Name test_841-GPUGRID_TEST_ATM_40STEP_20261023-2-40-RND2316_0
Workunit 31598590
Created 24 Oct 2026, 7:55:13 UTC
Sent 24 Oct 2026, 7:55:30 UTC
Report deadline 29 Oct 2026, 7:55:30 UTC
Received 24 Oct 2026, 9:33:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 30 min 35 sec
CPU time 28 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,408.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 734.96 MB
Peak swap size 9.89 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:03:26 (389884): wrapper (7.9.26016): starting
04:03:26 (389884): 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
04:03:27 (389884): Library/usr/bin/tar.exe exited; CPU time 0.046875
04:03:27 (389884): 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\0\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\0\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
04:32:44 (389884): C:/Windows/system32/cmd.exe exited; CPU time 1719.546875
04:32:44 (389884): 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: 38545089 bytes.
Dumping objects ->
{3835248} normal block at 0x000001B8849F2250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000001B8849F1A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001B8849F1B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000001B8849F2020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001B8849F1F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000001B882BE89D0, 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) : {3835160} normal block at 0x000001B882BEC1F0, 8 bytes long.
 Data: <  &#249;&#130;&#184;   > 00 00 F9 82 B8 01 00 00 
{3833959} normal block at 0x000001B882BEBD40, 8 bytes long.
 Data: <Pi&#196;&#130;&#184;   > 50 69 C4 82 B8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B882BCAAE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B882BCC570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B882BEC650, 16 bytes long.
 Data: <&#216;&#213;&#190;&#130;&#184;           > D8 D5 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B882BEBCA0, 16 bytes long.
 Data: <&#176;&#213;&#190;&#130;&#184;           > B0 D5 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B882BEE560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B882BEC5B0, 16 bytes long.
 Data: < &#213;&#190;&#130;&#184;           > 88 D5 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B882BEC560, 16 bytes long.
 Data: <`&#213;&#190;&#130;&#184;           > 60 D5 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B882BEC420, 16 bytes long.
 Data: <8&#213;&#190;&#130;&#184;           > 38 D5 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B882BEC6F0, 16 bytes long.
 Data: < &#213;&#190;&#130;&#184;           > 10 D5 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B882BE57A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B882BEC150, 16 bytes long.
 Data: <&#248;K&#190;&#130;&#184;           > F8 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B882BEE620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B882BEC600, 16 bytes long.
 Data: <&#208;K&#190;&#130;&#184;           > D0 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B882BEBBB0, 16 bytes long.
 Data: <&#168;K&#190;&#130;&#184;           > A8 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B882BEC4C0, 16 bytes long.
 Data: < K&#190;&#130;&#184;           > 80 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B882BEBB60, 16 bytes long.
 Data: <XK&#190;&#130;&#184;           > 58 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B882BEC060, 16 bytes long.
 Data: <0K&#190;&#130;&#184;           > 30 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B882BEC1A0, 16 bytes long.
 Data: < K&#190;&#130;&#184;           > 08 4B BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B882BEE1A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B882BEBD90, 16 bytes long.
 Data: <&#224;J&#190;&#130;&#184;           > E0 4A BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B882BE4AE0, 320 bytes long.
 Data: < &#189;&#190;&#130;&#184;   &#160;&#225;&#190;&#130;&#184;   > 90 BD BE 82 B8 01 00 00 A0 E1 BE 82 B8 01 00 00 
{275} normal block at 0x000001B882BEBCF0, 16 bytes long.
 Data: <&#240;&#212;&#190;&#130;&#184;           > F0 D4 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B882BEC010, 16 bytes long.
 Data: <&#200;&#212;&#190;&#130;&#184;           > C8 D4 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B882BEE020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B882BEC2E0, 16 bytes long.
 Data: <&#160;&#212;&#190;&#130;&#184;           > A0 D4 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B882BEE380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B882BEC470, 16 bytes long.
 Data: <&#232;&#211;&#190;&#130;&#184;           > E8 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B882BEBFC0, 16 bytes long.
 Data: <&#192;&#211;&#190;&#130;&#184;           > C0 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B882BEC0B0, 16 bytes long.
 Data: < &#211;&#190;&#130;&#184;           > 98 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B882BEC3D0, 16 bytes long.
 Data: <p&#211;&#190;&#130;&#184;           > 70 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B882BEC830, 16 bytes long.
 Data: <H&#211;&#190;&#130;&#184;           > 48 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B882BEBC50, 16 bytes long.
 Data: < &#211;&#190;&#130;&#184;           > 20 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B882BEC380, 16 bytes long.
 Data: <&#240;Q&#190;&#130;&#184;           > F0 51 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B882BE51F0, 40 bytes long.
 Data: < &#195;&#190;&#130;&#184;   &#208;&#137;&#190;&#130;&#184;   > 80 C3 BE 82 B8 01 00 00 D0 89 BE 82 B8 01 00 00 
{261} normal block at 0x000001B882BEC7E0, 16 bytes long.
 Data: < &#211;&#190;&#130;&#184;           > 00 D3 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B882BEC100, 16 bytes long.
 Data: <&#216;&#210;&#190;&#130;&#184;           > D8 D2 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B882BD2FC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B882BEBAC0, 16 bytes long.
 Data: <&#176;&#210;&#190;&#130;&#184;           > B0 D2 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B882BED2B0, 992 bytes long.
 Data: <&#192;&#186;&#190;&#130;&#184;   &#192;/&#189;&#130;&#184;   > C0 BA BE 82 B8 01 00 00 C0 2F BD 82 B8 01 00 00 
{93} normal block at 0x000001B882BD2E40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B882BD9530, 16 bytes long.
 Data: <PV&#190;&#130;&#184;           > 50 56 BE 82 B8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B882BE5650, 40 bytes long.
 Data: <0&#149;&#189;&#130;&#184;   @.&#189;&#130;&#184;   > 30 95 BD 82 B8 01 00 00 40 2E BD 82 B8 01 00 00 
{70} normal block at 0x000001B882BD93A0, 16 bytes long.
 Data: < &#234;&#255;&#154;&#246;           > 80 EA FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B882BD9440, 16 bytes long.
 Data: <@&#233;&#255;&#154;&#246;           > 40 E9 FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B882BD9300, 16 bytes long.
 Data: <&#248;W&#252;&#154;&#246;           > F8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B882BD92B0, 16 bytes long.
 Data: <&#216;W&#252;&#154;&#246;           > D8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B882BD90D0, 16 bytes long.
 Data: <P &#252;&#154;&#246;           > 50 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B882BD9080, 16 bytes long.
 Data: <0 &#252;&#154;&#246;           > 30 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B882BD9030, 16 bytes long.
 Data: <&#224; &#252;&#154;&#246;           > E0 02 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B882BD8F40, 16 bytes long.
 Data: <  &#252;&#154;&#246;           > 10 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B882BD8EF0, 16 bytes long.
 Data: <p &#252;&#154;&#246;           > 70 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B882BD9620, 16 bytes long.
 Data: < &#192;&#250;&#154;&#246;           > 18 C0 FA 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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