Task 38677340

Name test_755-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND9522_0
Workunit 31619214
Created 26 Oct 2026, 14:01:33 UTC
Sent 26 Oct 2026, 14:01:48 UTC
Report deadline 31 Oct 2026, 14:01:48 UTC
Received 26 Oct 2026, 16:05:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654854
Run time 33 min 1 sec
CPU time 32 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.38 MB
Peak swap size 12.90 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:32:37 (26044): wrapper (7.9.26016): starting
10:32:37 (26044): 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
10:32:38 (26044): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:32:38 (26044): 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
11:05:09 (26044): C:/Windows/system32/cmd.exe exited; CPU time 1955.078125
11:05:09 (26044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 29733661 bytes.
Dumping objects ->
{3835546} normal block at 0x00000216E1D2C610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x00000216DFE93F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x00000216DFE93C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x00000216DFE942D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000216DFE941F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x00000216E1D752B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x00000216E1D8E710, 102 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) : {3835457} normal block at 0x00000216DFE8EAA0, 8 bytes long.
 Data: <  >&#224;    > 00 00 3E E0 16 02 00 00 
{3834682} normal block at 0x00000216E1D8E190, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000216DFE8E4B0, 8 bytes long.
 Data: < &#234;&#200;&#225;    > 00 EA C8 E1 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000216DFE8FF30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000216DFE7E5E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000216DFE952A0, 16 bytes long.
 Data: <x\&#233;&#223;            > 78 5C E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000216DFE95890, 16 bytes long.
 Data: <P\&#233;&#223;            > 50 5C E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216DFE8F420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000216DFE95200, 16 bytes long.
 Data: <(\&#233;&#223;            > 28 5C E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216DFE95700, 16 bytes long.
 Data: < \&#233;&#223;            > 00 5C E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000216DFE94CB0, 16 bytes long.
 Data: <&#216;[&#233;&#223;            > D8 5B E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000216DFE958E0, 16 bytes long.
 Data: <&#176;[&#233;&#223;            > B0 5B E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000216DFE94110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000216DFE94C60, 16 bytes long.
 Data: <x&#134;&#232;&#223;            > 78 86 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000216DFE8EE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000216DFE94A80, 16 bytes long.
 Data: <P&#134;&#232;&#223;            > 50 86 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216DFE94EE0, 16 bytes long.
 Data: <(&#134;&#232;&#223;            > 28 86 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216DFE951B0, 16 bytes long.
 Data: < &#134;&#232;&#223;            > 00 86 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000216DFE95570, 16 bytes long.
 Data: <&#216;&#133;&#232;&#223;            > D8 85 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216DFE94BC0, 16 bytes long.
 Data: <&#176;&#133;&#232;&#223;            > B0 85 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000216DFE94D00, 16 bytes long.
 Data: < &#133;&#232;&#223;            > 88 85 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216DFE8F8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000216DFE94F80, 16 bytes long.
 Data: <`&#133;&#232;&#223;            > 60 85 E8 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000216DFE88560, 320 bytes long.
 Data: < O&#233;&#223;    &#160;&#248;&#232;&#223;    > 80 4F E9 DF 16 02 00 00 A0 F8 E8 DF 16 02 00 00 
{274} normal block at 0x00000216DFE95660, 16 bytes long.
 Data: < [&#233;&#223;            > 90 5B E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000216DFE94E90, 16 bytes long.
 Data: <h[&#233;&#223;            > 68 5B E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216DFE8F720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000216DFE94FD0, 16 bytes long.
 Data: <@[&#233;&#223;            > 40 5B E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216DFE8F540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000216DFE95520, 16 bytes long.
 Data: < Z&#233;&#223;            > 88 5A E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216DFE956B0, 16 bytes long.
 Data: <`Z&#233;&#223;            > 60 5A E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216DFE95110, 16 bytes long.
 Data: <8Z&#233;&#223;            > 38 5A E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216DFE95160, 16 bytes long.
 Data: < Z&#233;&#223;            > 10 5A E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216DFE950C0, 16 bytes long.
 Data: <&#232;Y&#233;&#223;            > E8 59 E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216DFE94F30, 16 bytes long.
 Data: <&#192;Y&#233;&#223;            > C0 59 E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000216DFE95070, 16 bytes long.
 Data: <`B&#233;&#223;            > 60 42 E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000216DFE94260, 40 bytes long.
 Data: <pP&#233;&#223;    &#176;R&#215;&#225;    > 70 50 E9 DF 16 02 00 00 B0 52 D7 E1 16 02 00 00 
{260} normal block at 0x00000216DFE94A30, 16 bytes long.
 Data: <&#160;Y&#233;&#223;            > A0 59 E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000216DFE95250, 16 bytes long.
 Data: <xY&#233;&#223;            > 78 59 E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000216DFE8ED60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000216DFE95840, 16 bytes long.
 Data: <PY&#233;&#223;            > 50 59 E9 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000216DFE95950, 992 bytes long.
 Data: <@X&#233;&#223;    `&#237;&#232;&#223;    > 40 58 E9 DF 16 02 00 00 60 ED E8 DF 16 02 00 00 
{92} normal block at 0x00000216DFE8F660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000216DFE8E910, 16 bytes long.
 Data: < &#242;&#231;&#223;            > 80 F2 E7 DF 16 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000216DFE7F280, 40 bytes long.
 Data: < &#233;&#232;&#223;    `&#246;&#232;&#223;    > 10 E9 E8 DF 16 02 00 00 60 F6 E8 DF 16 02 00 00 
{69} normal block at 0x00000216DFE8DDD0, 16 bytes long.
 Data: < &#234;&#223;&#200;&#246;           > 80 EA DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216DFE8EB40, 16 bytes long.
 Data: <@&#233;&#223;&#200;&#246;           > 40 E9 DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216DFE8DF10, 16 bytes long.
 Data: <&#248;W&#220;&#200;&#246;           > F8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216DFE8EAF0, 16 bytes long.
 Data: <&#216;W&#220;&#200;&#246;           > D8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216DFE8DE70, 16 bytes long.
 Data: <P &#220;&#200;&#246;           > 50 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000216DFE8E5A0, 16 bytes long.
 Data: <0 &#220;&#200;&#246;           > 30 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000216DFE8E870, 16 bytes long.
 Data: <&#224; &#220;&#200;&#246;           > E0 02 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000216DFE8E820, 16 bytes long.
 Data: <  &#220;&#200;&#246;           > 10 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000216DFE8E050, 16 bytes long.
 Data: <p &#220;&#200;&#246;           > 70 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000216DFE8E460, 16 bytes long.
 Data: < &#192;&#218;&#200;&#246;           > 18 C0 DA C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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