Task 38659611

Name test_906-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0501_1
Workunit 31601990
Created 24 Oct 2026, 13:31:29 UTC
Sent 24 Oct 2026, 15:55:18 UTC
Report deadline 29 Oct 2026, 15:55:18 UTC
Received 24 Oct 2026, 16:35:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 31 min 18 sec
CPU time 30 min 23 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,356.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.06 MB
Peak swap size 13.05 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:00:51 (15052): wrapper (7.9.26016): starting
09:00:51 (15052): 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
09:00:52 (15052): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:00:52 (15052): 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
09:31:13 (15052): C:/Windows/system32/cmd.exe exited; CPU time 1823.234375
09:31:13 (15052): 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: 23577783 bytes.
Dumping objects ->
{3835318} normal block at 0x000001E960314D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001E960314AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001E960314F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001E960315070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001E960315000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001E961FA40A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001E961FBE710, 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) : {3835229} normal block at 0x000001E96030EB40, 8 bytes long.
 Data: <  .`&#233;   > 00 00 2E 60 E9 01 00 00 
{3834578} normal block at 0x000001E961FBF370, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E96030F540, 8 bytes long.
 Data: < T b&#233;   > 80 54 03 62 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E960310C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E960306810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E960315C30, 16 bytes long.
 Data: <&#216;h1`&#233;           > D8 68 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E960316540, 16 bytes long.
 Data: <&#176;h1`&#233;           > B0 68 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E960310770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E960316310, 16 bytes long.
 Data: < h1`&#233;           > 88 68 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E960315F00, 16 bytes long.
 Data: <`h1`&#233;           > 60 68 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9603157D0, 16 bytes long.
 Data: <8h1`&#233;           > 38 68 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E960315DC0, 16 bytes long.
 Data: < h1`&#233;           > 10 68 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E960314C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E960315780, 16 bytes long.
 Data: <H&#232;0`&#233;           > 48 E8 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E9603102F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E960316180, 16 bytes long.
 Data: < &#232;0`&#233;           > 20 E8 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E960316220, 16 bytes long.
 Data: <&#248;&#231;0`&#233;           > F8 E7 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E960315F50, 16 bytes long.
 Data: <&#208;&#231;0`&#233;           > D0 E7 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9603164F0, 16 bytes long.
 Data: <&#168;&#231;0`&#233;           > A8 E7 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E960316090, 16 bytes long.
 Data: < &#231;0`&#233;           > 80 E7 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E960316450, 16 bytes long.
 Data: <X&#231;0`&#233;           > 58 E7 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E96030FC90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E960315AF0, 16 bytes long.
 Data: <0&#231;0`&#233;           > 30 E7 30 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E96030E730, 320 bytes long.
 Data: <&#240;Z1`&#233;    &#252;0`&#233;   > F0 5A 31 60 E9 01 00 00 90 FC 30 60 E9 01 00 00 
{276} normal block at 0x000001E960315730, 16 bytes long.
 Data: <&#240;g1`&#233;           > F0 67 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E9603162C0, 16 bytes long.
 Data: <&#200;g1`&#233;           > C8 67 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E96030FC30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E960316360, 16 bytes long.
 Data: <&#160;g1`&#233;           > A0 67 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E960310230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E960315960, 16 bytes long.
 Data: <&#232;f1`&#233;           > E8 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E960315820, 16 bytes long.
 Data: <&#192;f1`&#233;           > C0 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E960315EB0, 16 bytes long.
 Data: < f1`&#233;           > 98 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9603156E0, 16 bytes long.
 Data: <pf1`&#233;           > 70 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9603160E0, 16 bytes long.
 Data: <Hf1`&#233;           > 48 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E960316040, 16 bytes long.
 Data: < f1`&#233;           > 20 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E9603164A0, 16 bytes long.
 Data: <&#160;K1`&#233;           > A0 4B 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E960314BA0, 40 bytes long.
 Data: <&#160;d1`&#233;   &#160;@&#250;a&#233;   > A0 64 31 60 E9 01 00 00 A0 40 FA 61 E9 01 00 00 
{262} normal block at 0x000001E960316270, 16 bytes long.
 Data: < f1`&#233;           > 00 66 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9603161D0, 16 bytes long.
 Data: <&#216;e1`&#233;           > D8 65 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9603100B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E960316400, 16 bytes long.
 Data: <&#176;e1`&#233;           > B0 65 31 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E9603165B0, 992 bytes long.
 Data: < d1`&#233;   &#176; 1`&#233;   > 00 64 31 60 E9 01 00 00 B0 00 31 60 E9 01 00 00 
{94} normal block at 0x000001E96030FFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E96030F1D0, 16 bytes long.
 Data: < &#231;/`&#233;           > 00 E7 2F 60 E9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E9602FE700, 40 bytes long.
 Data: <&#208;&#241;0`&#233;   &#240;&#255;0`&#233;   > D0 F1 30 60 E9 01 00 00 F0 FF 30 60 E9 01 00 00 
{71} normal block at 0x000001E96030F6D0, 16 bytes long.
 Data: < &#234;&#235;&#207;&#247;           > 80 EA EB CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E96030EB90, 16 bytes long.
 Data: <@&#233;&#235;&#207;&#247;           > 40 E9 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E96030EEB0, 16 bytes long.
 Data: <&#248;W&#232;&#207;&#247;           > F8 57 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E96030EFF0, 16 bytes long.
 Data: <&#216;W&#232;&#207;&#247;           > D8 57 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E96030F8B0, 16 bytes long.
 Data: <P &#232;&#207;&#247;           > 50 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E96030F090, 16 bytes long.
 Data: <0 &#232;&#207;&#247;           > 30 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E96030EE60, 16 bytes long.
 Data: <&#224; &#232;&#207;&#247;           > E0 02 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E96030ED20, 16 bytes long.
 Data: <  &#232;&#207;&#247;           > 10 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E96030EBE0, 16 bytes long.
 Data: <p &#232;&#207;&#247;           > 70 04 E8 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E96030F4F0, 16 bytes long.
 Data: < &#192;&#230;&#207;&#247;           > 18 C0 E6 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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