Task 38654301

Name test_768-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND2803_0
Workunit 31598132
Created 24 Oct 2026, 7:04:31 UTC
Sent 24 Oct 2026, 7:04:49 UTC
Report deadline 29 Oct 2026, 7:04:49 UTC
Received 24 Oct 2026, 9:40:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653804
Run time 40 min 18 sec
CPU time 38 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.59 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>
03:59:50 (15368): wrapper (7.9.26016): starting
03:59:50 (15368): 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
03:59:51 (15368): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:59:51 (15368): 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
04:39:50 (15368): C:/Windows/system32/cmd.exe exited; CPU time 2327.437500
04:39:50 (15368): 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: 50253129 bytes.
Dumping objects ->
{3835276} normal block at 0x0000020FC7C35B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000020FC7C352E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000020FC7C35A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000020FC5E95050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000020FC5E956E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000020FC7BD4CB0, 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) : {3835188} normal block at 0x0000020FC5E8D7C0, 8 bytes long.
 Data: <  .&#198;    > 00 00 2E C6 0F 02 00 00 
{3833963} normal block at 0x0000020FC5E8DF90, 8 bytes long.
 Data: < &#230;&#246;&#197;    > 10 E6 F6 C5 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020FC5E92150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020FC5E864F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020FC5E963E0, 16 bytes long.
 Data: <Ho&#233;&#197;            > 48 6F E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020FC5E96BB0, 16 bytes long.
 Data: < o&#233;&#197;            > 20 6F E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020FC5E901C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020FC5E96980, 16 bytes long.
 Data: <&#248;n&#233;&#197;            > F8 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020FC5E95DA0, 16 bytes long.
 Data: <&#208;n&#233;&#197;            > D0 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020FC5E960C0, 16 bytes long.
 Data: <&#168;n&#233;&#197;            > A8 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020FC5E968E0, 16 bytes long.
 Data: < n&#233;&#197;            > 80 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020FC5E950C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020FC5E96070, 16 bytes long.
 Data: <(&#149;&#232;&#197;            > 28 95 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020FC5E8FB00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020FC5E96020, 16 bytes long.
 Data: < &#149;&#232;&#197;            > 00 95 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020FC5E95D50, 16 bytes long.
 Data: <&#216;&#148;&#232;&#197;            > D8 94 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020FC5E96750, 16 bytes long.
 Data: <&#176;&#148;&#232;&#197;            > B0 94 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020FC5E96660, 16 bytes long.
 Data: < &#148;&#232;&#197;            > 88 94 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020FC5E95F80, 16 bytes long.
 Data: <`&#148;&#232;&#197;            > 60 94 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020FC5E96A70, 16 bytes long.
 Data: <8&#148;&#232;&#197;            > 38 94 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020FC5E8F740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020FC5E962A0, 16 bytes long.
 Data: < &#148;&#232;&#197;            > 10 94 E8 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020FC5E89410, 320 bytes long.
 Data: <&#160;b&#233;&#197;    @&#247;&#232;&#197;    > A0 62 E9 C5 0F 02 00 00 40 F7 E8 C5 0F 02 00 00 
{277} normal block at 0x0000020FC5E95F30, 16 bytes long.
 Data: <`n&#233;&#197;            > 60 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020FC5E96B60, 16 bytes long.
 Data: <8n&#233;&#197;            > 38 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020FC5E90220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020FC5E96610, 16 bytes long.
 Data: < n&#233;&#197;            > 10 6E E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020FC5E90100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020FC5E96890, 16 bytes long.
 Data: <Xm&#233;&#197;            > 58 6D E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020FC5E965C0, 16 bytes long.
 Data: <0m&#233;&#197;            > 30 6D E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020FC5E966B0, 16 bytes long.
 Data: < m&#233;&#197;            > 08 6D E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020FC5E962F0, 16 bytes long.
 Data: <&#224;l&#233;&#197;            > E0 6C E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020FC5E96200, 16 bytes long.
 Data: <&#184;l&#233;&#197;            > B8 6C E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020FC5E95FD0, 16 bytes long.
 Data: < l&#233;&#197;            > 90 6C E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020FC5E969D0, 16 bytes long.
 Data: <&#160;Q&#233;&#197;            > A0 51 E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020FC5E951A0, 40 bytes long.
 Data: <&#208;i&#233;&#197;    &#176;L&#189;&#199;    > D0 69 E9 C5 0F 02 00 00 B0 4C BD C7 0F 02 00 00 
{263} normal block at 0x0000020FC5E96390, 16 bytes long.
 Data: <pl&#233;&#197;            > 70 6C E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020FC5E96B10, 16 bytes long.
 Data: <Hl&#233;&#197;            > 48 6C E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020FC5E90040, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020FC5E96840, 16 bytes long.
 Data: < l&#233;&#197;            > 20 6C E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020FC5E96C20, 992 bytes long.
 Data: <@h&#233;&#197;    @ &#233;&#197;    > 40 68 E9 C5 0F 02 00 00 40 00 E9 C5 0F 02 00 00 
{95} normal block at 0x0000020FC5E8FC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020FC5E8E260, 16 bytes long.
 Data: < U&#233;&#197;            > 90 55 E9 C5 0F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020FC5E95590, 40 bytes long.
 Data: <`&#226;&#232;&#197;     &#252;&#232;&#197;    > 60 E2 E8 C5 0F 02 00 00 20 FC E8 C5 0F 02 00 00 
{72} normal block at 0x0000020FC5E8DEF0, 16 bytes long.
 Data: < &#234;7&#255;&#247;           > 80 EA 37 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020FC5E8DD60, 16 bytes long.
 Data: <@&#233;7&#255;&#247;           > 40 E9 37 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020FC5E8D720, 16 bytes long.
 Data: <&#248;W4&#255;&#247;           > F8 57 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020FC5E8E170, 16 bytes long.
 Data: <&#216;W4&#255;&#247;           > D8 57 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020FC5E8DB80, 16 bytes long.
 Data: <P 4&#255;&#247;           > 50 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020FC5E8D6D0, 16 bytes long.
 Data: <0 4&#255;&#247;           > 30 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020FC5E8D8B0, 16 bytes long.
 Data: <&#224; 4&#255;&#247;           > E0 02 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020FC5E8E3A0, 16 bytes long.
 Data: <  4&#255;&#247;           > 10 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020FC5E8DE00, 16 bytes long.
 Data: <p 4&#255;&#247;           > 70 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020FC5E8DD10, 16 bytes long.
 Data: < &#192;2&#255;&#247;           > 18 C0 32 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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