Task 38649448

Name test_599-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND9360_0
Workunit 31594090
Created 23 Oct 2026, 21:22:12 UTC
Sent 23 Oct 2026, 21:36:14 UTC
Report deadline 28 Oct 2026, 21:36:14 UTC
Received 23 Oct 2026, 22:31:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652341
Run time 45 min 19 sec
CPU time 34 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,346.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.72 MB
Peak swap size 2.36 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:47:17 (7444): wrapper (7.9.26016): starting
23:47:17 (7444): 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
23:47:19 (7444): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:47:19 (7444): 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
00:30:57 (7444): C:/Windows/system32/cmd.exe exited; CPU time 2082.109375
00:30:57 (7444): 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: 29664021 bytes.
Dumping objects ->
{3835271} normal block at 0x0000021D20DCC9C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000021D20DCCD40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000021D1F2D42B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x0000021D1F2D4160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000021D1F2D4080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x0000021D20E176F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000021D20E2E240, 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) : {3835182} normal block at 0x0000021D1F2CE8F0, 8 bytes long.
 Data: <  ^     > 00 00 5E 1F 1D 02 00 00 
{3834562} normal block at 0x0000021D20E2E190, 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 0x0000021D1F2CDE50, 8 bytes long.
 Data: < &#214;+     > 90 D6 2B 1F 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021D1F2D05A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021D1F2C5560, 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 0x0000021D1F2D5030, 16 bytes long.
 Data: <(]-             > 28 5D 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D1F2D4AE0, 16 bytes long.
 Data: < ]-             > 00 5D 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021D1F2CF150, 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 0x0000021D1F2D5490, 16 bytes long.
 Data: <&#216;\-             > D8 5C 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D1F2D4DB0, 16 bytes long.
 Data: <&#176;\-             > B0 5C 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021D1F2D4FE0, 16 bytes long.
 Data: < \-             > 88 5C 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D1F2D4D60, 16 bytes long.
 Data: <`\-             > 60 5C 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021D1F2D40F0, 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 0x0000021D1F2D56C0, 16 bytes long.
 Data: <H&#180;+             > 48 B4 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021D1F2CF090, 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 0x0000021D1F2D5210, 16 bytes long.
 Data: < &#180;+             > 20 B4 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D1F2D4B80, 16 bytes long.
 Data: <&#248;&#179;+             > F8 B3 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D1F2D58F0, 16 bytes long.
 Data: <&#208;&#179;+             > D0 B3 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D1F2D4A90, 16 bytes long.
 Data: <&#168;&#179;+             > A8 B3 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021D1F2D58A0, 16 bytes long.
 Data: < &#179;+             > 80 B3 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D1F2D5990, 16 bytes long.
 Data: <X&#179;+             > 58 B3 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021D1F2CF810, 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 0x0000021D1F2D4F90, 16 bytes long.
 Data: <0&#179;+             > 30 B3 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D1F2BB330, 320 bytes long.
 Data: < O-      &#248;,     > 90 4F 2D 1F 1D 02 00 00 10 F8 2C 1F 1D 02 00 00 
{274} normal block at 0x0000021D1F2D4BD0, 16 bytes long.
 Data: <@\-             > 40 5C 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D1F2D5620, 16 bytes long.
 Data: < \-             > 18 5C 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021D1F2CEF10, 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 0x0000021D1F2D55D0, 16 bytes long.
 Data: <&#240;[-             > F0 5B 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D1F2CED30, 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 0x0000021D1F2D5760, 16 bytes long.
 Data: <8[-             > 38 5B 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D1F2D5120, 16 bytes long.
 Data: < [-             > 10 5B 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D1F2D5850, 16 bytes long.
 Data: <&#232;Z-             > E8 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021D1F2D5800, 16 bytes long.
 Data: <&#192;Z-             > C0 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D1F2D5710, 16 bytes long.
 Data: < Z-             > 98 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D1F2D4E50, 16 bytes long.
 Data: <pZ-             > 70 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D1F2D5350, 16 bytes long.
 Data: <@B-             > 40 42 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D1F2D4240, 40 bytes long.
 Data: <PS-     &#240;v&#225;     > 50 53 2D 1F 1D 02 00 00 F0 76 E1 20 1D 02 00 00 
{260} normal block at 0x0000021D1F2D50D0, 16 bytes long.
 Data: <PZ-             > 50 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D1F2D5940, 16 bytes long.
 Data: <(Z-             > 28 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021D1F2CECD0, 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 0x0000021D1F2D5300, 16 bytes long.
 Data: < Z-             > 00 5A 2D 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021D1F2D5A00, 992 bytes long.
 Data: < S-     &#208;&#236;,     > 00 53 2D 1F 1D 02 00 00 D0 EC 2C 1F 1D 02 00 00 
{92} normal block at 0x0000021D1F2CEFD0, 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 0x0000021D1F2CE580, 16 bytes long.
 Data: < &#198;+             > 00 C6 2B 1F 1D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021D1F2BC600, 40 bytes long.
 Data: < &#229;,     &#208;&#239;,     > 80 E5 2C 1F 1D 02 00 00 D0 EF 2C 1F 1D 02 00 00 
{69} normal block at 0x0000021D1F2CE620, 16 bytes long.
 Data: < &#234; &#142;&#246;           > 80 EA 1C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D1F2CE760, 16 bytes long.
 Data: <@&#233; &#142;&#246;           > 40 E9 1C 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D1F2CE1C0, 16 bytes long.
 Data: <&#248;W &#142;&#246;           > F8 57 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D1F2CDD60, 16 bytes long.
 Data: <&#216;W &#142;&#246;           > D8 57 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D1F2CE940, 16 bytes long.
 Data: <P  &#142;&#246;           > 50 04 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D1F2CDF90, 16 bytes long.
 Data: <0  &#142;&#246;           > 30 04 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D1F2CE710, 16 bytes long.
 Data: <&#224;  &#142;&#246;           > E0 02 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021D1F2CEAD0, 16 bytes long.
 Data: <   &#142;&#246;           > 10 04 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021D1F2CEA80, 16 bytes long.
 Data: <p  &#142;&#246;           > 70 04 19 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021D1F2CE800, 16 bytes long.
 Data: < &#192; &#142;&#246;           > 18 C0 17 8E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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