Task 38659264

Name test_1336-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4456_0
Workunit 31602816
Created 24 Oct 2026, 13:20:56 UTC
Sent 24 Oct 2026, 14:59:57 UTC
Report deadline 29 Oct 2026, 14:59:57 UTC
Received 24 Oct 2026, 23:44:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641223
Run time 17 min 47 sec
CPU time 17 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,554.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.64 MB
Peak swap size 6.95 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:15:23 (33836): wrapper (7.9.26016): starting
10:15:23 (33836): 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
10:15:24 (33836): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:15:24 (33836): 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
10:33:17 (33836): C:/Windows/system32/cmd.exe exited; CPU time 1041.359375
10:33:17 (33836): 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: 32168739 bytes.
Dumping objects ->
{3836262} normal block at 0x000001F6A5028C70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836251} normal block at 0x000001F6A5029610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836240} normal block at 0x000001F6A50295A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836229} normal block at 0x000001F6A32B1BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836218} normal block at 0x000001F6A32B1CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836187} normal block at 0x000001F6A4FDD7E0, 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) : {3836174} normal block at 0x000001F6A32B04B0, 8 bytes long.
 Data: <   &#163;&#246;   > 00 00 8F A3 F6 01 00 00 
{3833971} normal block at 0x000001F6A32B05F0, 8 bytes long.
 Data: <&#176;&#231;)&#163;&#246;   > B0 E7 29 A3 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F6A32A84A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F6A32A8B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001F6A32B7670, 16 bytes long.
 Data: <&#248;&#132;+&#163;&#246;           > F8 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F6A32B7C60, 16 bytes long.
 Data: <&#208;&#132;+&#163;&#246;           > D0 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F6A32B3040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001F6A32B7A80, 16 bytes long.
 Data: <&#168;&#132;+&#163;&#246;           > A8 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F6A32B7D00, 16 bytes long.
 Data: < &#132;+&#163;&#246;           > 80 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F6A32B76C0, 16 bytes long.
 Data: <X&#132;+&#163;&#246;           > 58 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F6A32B7EE0, 16 bytes long.
 Data: <0&#132;+&#163;&#246;           > 30 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F6A32B1E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001F6A32B8020, 16 bytes long.
 Data: <  *&#163;&#246;           > 08 03 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F6A32B2E60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001F6A32B7CB0, 16 bytes long.
 Data: <&#224; *&#163;&#246;           > E0 02 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6A32B79E0, 16 bytes long.
 Data: <&#184; *&#163;&#246;           > B8 02 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6A32B77B0, 16 bytes long.
 Data: <  *&#163;&#246;           > 90 02 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6A32B7210, 16 bytes long.
 Data: <h *&#163;&#246;           > 68 02 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6A32B7990, 16 bytes long.
 Data: <@ *&#163;&#246;           > 40 02 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6A32B7940, 16 bytes long.
 Data: <  *&#163;&#246;           > 18 02 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6A32B2F20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001F6A32B7E90, 16 bytes long.
 Data: <&#240; *&#163;&#246;           > F0 01 2A A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F6A32A01F0, 320 bytes long.
 Data: < ~+&#163;&#246;    /+&#163;&#246;   > 90 7E 2B A3 F6 01 00 00 20 2F 2B A3 F6 01 00 00 
{281} normal block at 0x000001F6A32B7350, 16 bytes long.
 Data: < &#132;+&#163;&#246;           > 10 84 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F6A32B8160, 16 bytes long.
 Data: <&#232;&#131;+&#163;&#246;           > E8 83 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6A32B2FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001F6A32B80C0, 16 bytes long.
 Data: <&#192;&#131;+&#163;&#246;           > C0 83 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6A32B3100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001F6A32B7440, 16 bytes long.
 Data: < &#131;+&#163;&#246;           > 08 83 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6A32B7B20, 16 bytes long.
 Data: <&#224;&#130;+&#163;&#246;           > E0 82 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6A32B8070, 16 bytes long.
 Data: <&#184;&#130;+&#163;&#246;           > B8 82 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6A32B7D50, 16 bytes long.
 Data: < &#130;+&#163;&#246;           > 90 82 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6A32B7E40, 16 bytes long.
 Data: <h&#130;+&#163;&#246;           > 68 82 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6A32B7260, 16 bytes long.
 Data: <@&#130;+&#163;&#246;           > 40 82 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6A32B72B0, 16 bytes long.
 Data: <  +&#163;&#246;           > 20 1E 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6A32B1E20, 40 bytes long.
 Data: <&#176;r+&#163;&#246;   &#224;&#215;&#253;&#164;&#246;   > B0 72 2B A3 F6 01 00 00 E0 D7 FD A4 F6 01 00 00 
{267} normal block at 0x000001F6A32B7580, 16 bytes long.
 Data: < &#130;+&#163;&#246;           > 20 82 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6A32B7A30, 16 bytes long.
 Data: <&#248; +&#163;&#246;           > F8 81 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F6A32B32E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001F6A32B78A0, 16 bytes long.
 Data: <&#208; +&#163;&#246;           > D0 81 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F6A32B81D0, 992 bytes long.
 Data: <&#160;x+&#163;&#246;   &#224;2+&#163;&#246;   > A0 78 2B A3 F6 01 00 00 E0 32 2B A3 F6 01 00 00 
{99} normal block at 0x000001F6A32B3BE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001F6A32AFD30, 16 bytes long.
 Data: <&#176; +&#163;&#246;           > B0 1D 2B A3 F6 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001F6A32B1DB0, 40 bytes long.
 Data: <0&#253;*&#163;&#246;   &#224;;+&#163;&#246;   > 30 FD 2A A3 F6 01 00 00 E0 3B 2B A3 F6 01 00 00 
{76} normal block at 0x000001F6A32AFCE0, 16 bytes long.
 Data: < &#234; &#228;&#246;           > 80 EA 08 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F6A32AF970, 16 bytes long.
 Data: <@&#233; &#228;&#246;           > 40 E9 08 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F6A32AF920, 16 bytes long.
 Data: <&#248;W &#228;&#246;           > F8 57 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F6A32B00F0, 16 bytes long.
 Data: <&#216;W &#228;&#246;           > D8 57 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F6A32B0370, 16 bytes long.
 Data: <P  &#228;&#246;           > 50 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F6A32B0500, 16 bytes long.
 Data: <0  &#228;&#246;           > 30 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F6A32AFC40, 16 bytes long.
 Data: <&#224;  &#228;&#246;           > E0 02 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F6A32AFFB0, 16 bytes long.
 Data: <   &#228;&#246;           > 10 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F6A32AFA10, 16 bytes long.
 Data: <p  &#228;&#246;           > 70 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F6A32B0690, 16 bytes long.
 Data: < &#192; &#228;&#246;           > 18 C0 03 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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