Task 38663281

Name test_975-GPUGRID_TEST_ATM_40STEP_20261023-8-40-RND4681_0
Workunit 31606498
Created 24 Oct 2026, 21:43:11 UTC
Sent 24 Oct 2026, 21:43:25 UTC
Report deadline 29 Oct 2026, 21:43:25 UTC
Received 24 Oct 2026, 22:41:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 28 min 18 sec
CPU time 24 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 106,061.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.32 MB
Peak swap size 7.22 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:12:59 (12580): wrapper (7.9.26016): starting
15:12:59 (12580): 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
15:13:01 (12580): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:13:01 (12580): 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\1\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\1\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
15:40:43 (12580): C:/Windows/system32/cmd.exe exited; CPU time 1448.609375
15:40:43 (12580): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 22423599 bytes.
Dumping objects ->
{3835577} normal block at 0x00000221CCB9CB70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x00000221CAF84D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000221CAF84CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x00000221CAF84C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x00000221CAF84C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x00000221CCBE7D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000221CAFA9850, 155 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) : {3835488} normal block at 0x00000221CAF7DD40, 8 bytes long.
 Data: <  &#241;&#202;!   > 00 00 F1 CA 21 02 00 00 
{3834707} normal block at 0x00000221CAFA9CB0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000221CAF7DC00, 8 bytes long.
 Data: <&#224;E&#199;&#204;!   > E0 45 C7 CC 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000221CAF80F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000221CAF76340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000221CAF860C0, 16 bytes long.
 Data: <hh&#248;&#202;!           > 68 68 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000221CAF86020, 16 bytes long.
 Data: <@h&#248;&#202;!           > 40 68 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000221CAF7F0A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000221CAF85580, 16 bytes long.
 Data: < h&#248;&#202;!           > 18 68 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000221CAF85CB0, 16 bytes long.
 Data: <&#240;g&#248;&#202;!           > F0 67 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221CAF85FD0, 16 bytes long.
 Data: <&#200;g&#248;&#202;!           > C8 67 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000221CAF862A0, 16 bytes long.
 Data: <&#160;g&#248;&#202;!           > A0 67 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000221CAF84DD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000221CAF86110, 16 bytes long.
 Data: <x&#138;&#247;&#202;!           > 78 8A F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000221CAF7F040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000221CAF85A80, 16 bytes long.
 Data: <P&#138;&#247;&#202;!           > 50 8A F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221CAF85620, 16 bytes long.
 Data: <(&#138;&#247;&#202;!           > 28 8A F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221CAF858A0, 16 bytes long.
 Data: < &#138;&#247;&#202;!           > 00 8A F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000221CAF85D50, 16 bytes long.
 Data: <&#216;&#137;&#247;&#202;!           > D8 89 F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221CAF85AD0, 16 bytes long.
 Data: <&#176;&#137;&#247;&#202;!           > B0 89 F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221CAF86430, 16 bytes long.
 Data: < &#137;&#247;&#202;!           > 88 89 F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221CAF7F940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000221CAF85D00, 16 bytes long.
 Data: <`&#137;&#247;&#202;!           > 60 89 F7 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000221CAF78960, 320 bytes long.
 Data: < ]&#248;&#202;!   @&#249;&#247;&#202;!   > 00 5D F8 CA 21 02 00 00 40 F9 F7 CA 21 02 00 00 
{280} normal block at 0x00000221CAF863E0, 16 bytes long.
 Data: < g&#248;&#202;!           > 80 67 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000221CAF85F80, 16 bytes long.
 Data: <Xg&#248;&#202;!           > 58 67 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221CAF7F1C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000221CAF85DF0, 16 bytes long.
 Data: <0g&#248;&#202;!           > 30 67 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221CAF7F520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000221CAF86390, 16 bytes long.
 Data: <xf&#248;&#202;!           > 78 66 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000221CAF85B20, 16 bytes long.
 Data: <Pf&#248;&#202;!           > 50 66 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221CAF85760, 16 bytes long.
 Data: <(f&#248;&#202;!           > 28 66 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221CAF85A30, 16 bytes long.
 Data: < f&#248;&#202;!           > 00 66 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000221CAF862F0, 16 bytes long.
 Data: <&#216;e&#248;&#202;!           > D8 65 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221CAF86200, 16 bytes long.
 Data: <&#176;e&#248;&#202;!           > B0 65 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221CAF858F0, 16 bytes long.
 Data: <@N&#248;&#202;!           > 40 4E F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221CAF84E40, 40 bytes long.
 Data: <&#240;X&#248;&#202;!    }&#190;&#204;!   > F0 58 F8 CA 21 02 00 00 00 7D BE CC 21 02 00 00 
{266} normal block at 0x00000221CAF861B0, 16 bytes long.
 Data: < e&#248;&#202;!           > 90 65 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221CAF85670, 16 bytes long.
 Data: <he&#248;&#202;!           > 68 65 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221CAF7F9A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000221CAF856C0, 16 bytes long.
 Data: <@e&#248;&#202;!           > 40 65 F8 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221CAF86540, 992 bytes long.
 Data: <&#192;V&#248;&#202;!   &#160;&#249;&#247;&#202;!   > C0 56 F8 CA 21 02 00 00 A0 F9 F7 CA 21 02 00 00 
{98} normal block at 0x00000221CAF7EFE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000221CAF7DCF0, 16 bytes long.
 Data: < &#242;&#246;&#202;!           > 10 F2 F6 CA 21 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000221CAF6F210, 40 bytes long.
 Data: <&#240;&#220;&#247;&#202;!   &#224;&#239;&#247;&#202;!   > F0 DC F7 CA 21 02 00 00 E0 EF F7 CA 21 02 00 00 
{75} normal block at 0x00000221CAF7DE80, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 81 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000221CAF7D480, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 81 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000221CAF7E010, 16 bytes long.
 Data: <&#248;W~ &#246;           > F8 57 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000221CAF7E2E0, 16 bytes long.
 Data: <&#216;W~ &#246;           > D8 57 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000221CAF7D4D0, 16 bytes long.
 Data: <P ~ &#246;           > 50 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000221CAF7E240, 16 bytes long.
 Data: <0 ~ &#246;           > 30 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000221CAF7D430, 16 bytes long.
 Data: <&#224; ~ &#246;           > E0 02 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000221CAF7DBB0, 16 bytes long.
 Data: <  ~ &#246;           > 10 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000221CAF7DFC0, 16 bytes long.
 Data: <p ~ &#246;           > 70 04 7E 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000221CAF7D3E0, 16 bytes long.
 Data: < &#192;| &#246;           > 18 C0 7C 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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