Task 38688669

Name test_39-GPUGRID_TEST_ATM_100_20261023-0-1-RND2880_1
Workunit 31590276
Created 28 Oct 2026, 15:29:33 UTC
Sent 28 Oct 2026, 15:29:39 UTC
Report deadline 2 Nov 2026, 15:29:39 UTC
Received 28 Oct 2026, 18:13:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590980
Run time 2 hours 43 min 43 sec
CPU time 2 hours 26 min 29 sec
Validate state Valid
Credit 1,000.00
Device peak FLOPS 10,947.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.15 MB
Peak swap size 6.89 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:31:43 (16344): wrapper (7.9.26016): starting
16:31:43 (16344): 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
16:31:45 (16344): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:31:45 (16344): 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\17\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\17\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
19:13:26 (16344): C:/Windows/system32/cmd.exe exited; CPU time 8789.296875
19:13:26 (16344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 177671347 bytes.
Dumping objects ->
{3835472} normal block at 0x000001480A8DD580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001480A8DD350, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835450} normal block at 0x000001480A8DD2E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835439} normal block at 0x0000014808BF5130, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x0000014808BF4DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835397} normal block at 0x000001480A928880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x0000014808C59FC0, 141 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) : {3835383} normal block at 0x0000014808BF08C0, 8 bytes long.
 Data: <  		H   > 00 00 09 09 48 01 00 00 
{3834665} normal block at 0x0000014808C5A4A0, 141 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 0x0000014808BF0B40, 8 bytes long.
 Data: <&#224;A  H   > E0 41 98 0A 48 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000014808BE6130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000014808BE7530, 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 0x0000014808BF68B0, 16 bytes long.
 Data: < m&#191; H           > 88 6D BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000014808BF5EB0, 16 bytes long.
 Data: <`m&#191; H           > 60 6D BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000014808BF1460, 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 0x0000014808BF66D0, 16 bytes long.
 Data: <8m&#191; H           > 38 6D BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014808BF5BE0, 16 bytes long.
 Data: < m&#191; H           > 10 6D BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000014808BF5E60, 16 bytes long.
 Data: <&#232;l&#191; H           > E8 6C BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014808BF65E0, 16 bytes long.
 Data: <&#192;l&#191; H           > C0 6C BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014808BF51A0, 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 0x0000014808BF61D0, 16 bytes long.
 Data: <H&#203;&#189; H           > 48 CB BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014808BF1340, 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 0x0000014808BF6860, 16 bytes long.
 Data: < &#203;&#189; H           > 20 CB BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014808BF64A0, 16 bytes long.
 Data: <&#248;&#202;&#189; H           > F8 CA BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014808BF6180, 16 bytes long.
 Data: <&#208;&#202;&#189; H           > D0 CA BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014808BF5B90, 16 bytes long.
 Data: <&#168;&#202;&#189; H           > A8 CA BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014808BF5B40, 16 bytes long.
 Data: < &#202;&#189; H           > 80 CA BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014808BF5D70, 16 bytes long.
 Data: <X&#202;&#189; H           > 58 CA BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014808BF1100, 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 0x0000014808BF5C80, 16 bytes long.
 Data: <0&#202;&#189; H           > 30 CA BD 08 48 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014808BDCA30, 320 bytes long.
 Data: < \&#191; H     &#191; H   > 80 5C BF 08 48 01 00 00 00 11 BF 08 48 01 00 00 
{280} normal block at 0x0000014808BF60E0, 16 bytes long.
 Data: <&#160;l&#191; H           > A0 6C BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014808BF6450, 16 bytes long.
 Data: <xl&#191; H           > 78 6C BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014808BF1820, 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 0x0000014808BF6090, 16 bytes long.
 Data: <Pl&#191; H           > 50 6C BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014808BF1C40, 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 0x0000014808BF6680, 16 bytes long.
 Data: < k&#191; H           > 98 6B BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014808BF6810, 16 bytes long.
 Data: <pk&#191; H           > 70 6B BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014808BF5C30, 16 bytes long.
 Data: <Hk&#191; H           > 48 6B BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014808BF64F0, 16 bytes long.
 Data: < k&#191; H           > 20 6B BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014808BF6130, 16 bytes long.
 Data: <&#248;j&#191; H           > F8 6A BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014808BF67C0, 16 bytes long.
 Data: <&#208;j&#191; H           > D0 6A BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014808BF5D20, 16 bytes long.
 Data: <&#224;O&#191; H           > E0 4F BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000014808BF4FE0, 40 bytes long.
 Data: < ]&#191; H     &#146; H   > 20 5D BF 08 48 01 00 00 80 88 92 0A 48 01 00 00 
{266} normal block at 0x0000014808BF6040, 16 bytes long.
 Data: <&#176;j&#191; H           > B0 6A BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014808BF5E10, 16 bytes long.
 Data: < j&#191; H           > 88 6A BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014808BF1040, 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 0x0000014808BF6770, 16 bytes long.
 Data: <`j&#191; H           > 60 6A BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014808BF6A60, 992 bytes long.
 Data: <pg&#191; H   @ &#191; H   > 70 67 BF 08 48 01 00 00 40 10 BF 08 48 01 00 00 
{98} normal block at 0x0000014808BF1BE0, 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 0x0000014808BF00F0, 16 bytes long.
 Data: < R&#191; H           > 80 52 BF 08 48 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000014808BF5280, 40 bytes long.
 Data: <&#240; &#191; H   &#224; &#191; H   > F0 00 BF 08 48 01 00 00 E0 1B BF 08 48 01 00 00 
{75} normal block at 0x0000014808BF0AF0, 16 bytes long.
 Data: < &#234; &#145;&#246;           > 80 EA 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000014808BF0A50, 16 bytes long.
 Data: <@&#233; &#145;&#246;           > 40 E9 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000014808BF0AA0, 16 bytes long.
 Data: <&#248;W &#145;&#246;           > F8 57 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014808BF0370, 16 bytes long.
 Data: <&#216;W &#145;&#246;           > D8 57 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014808BF01E0, 16 bytes long.
 Data: <P  &#145;&#246;           > 50 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014808BEFE70, 16 bytes long.
 Data: <0  &#145;&#246;           > 30 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014808BF0A00, 16 bytes long.
 Data: <&#224;  &#145;&#246;           > E0 02 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014808BF0870, 16 bytes long.
 Data: <   &#145;&#246;           > 10 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014808BF0BE0, 16 bytes long.
 Data: <p  &#145;&#246;           > 70 04 08 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014808BF0C80, 16 bytes long.
 Data: < &#192; &#145;&#246;           > 18 C0 06 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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