Task 38683199

Name test_780-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND0536_0
Workunit 31624777
Created 27 Oct 2026, 10:51:07 UTC
Sent 27 Oct 2026, 10:51:22 UTC
Report deadline 1 Nov 2026, 10:51:22 UTC
Received 27 Oct 2026, 11:37:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652945
Run time 22 min 42 sec
CPU time 20 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,844.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.48 MB
Peak swap size 9.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:15:10 (39224): wrapper (7.9.26016): starting
12:15:10 (39224): 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
12:15:11 (39224): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:15:11 (39224): 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
12:37:07 (39224): C:/Windows/system32/cmd.exe exited; CPU time 1226.671875
12:37:07 (39224): 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: 26162649 bytes.
Dumping objects ->
{3835492} normal block at 0x0000020E2C8931F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000020E2C892C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000020E2C892F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835459} normal block at 0x0000020E2C892CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x0000020E2AA604C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835417} normal block at 0x0000020E2C8DFE00, 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) : {3835404} normal block at 0x0000020E2AA67280, 8 bytes long.
 Data: <  &#241;*    > 00 00 F1 2A 0E 02 00 00 
{3833967} normal block at 0x0000020E2AA67230, 8 bytes long.
 Data: <&#240; &#148;,    > F0 00 94 2C 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020E2AA5C200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020E2AA56A90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000020E2AA619B0, 16 bytes long.
 Data: < &#162;&#166;*            > 98 A2 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020E2AA61AA0, 16 bytes long.
 Data: <p&#162;&#166;*            > 70 A2 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020E2AAAA9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000020E2AA61B90, 16 bytes long.
 Data: <H&#162;&#166;*            > 48 A2 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020E2AA617D0, 16 bytes long.
 Data: < &#162;&#166;*            > 20 A2 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020E2AA61960, 16 bytes long.
 Data: <&#248;&#161;&#166;*            > F8 A1 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020E2AA61690, 16 bytes long.
 Data: <&#208;&#161;&#166;*            > D0 A1 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020E2AA601B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000020E2AA61820, 16 bytes long.
 Data: <x8&#166;*            > 78 38 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E2AAAA600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000020E2AA610A0, 16 bytes long.
 Data: <P8&#166;*            > 50 38 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020E2AA61640, 16 bytes long.
 Data: <(8&#166;*            > 28 38 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020E2AA61910, 16 bytes long.
 Data: < 8&#166;*            > 00 38 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020E2AA61EB0, 16 bytes long.
 Data: <&#216;7&#166;*            > D8 37 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020E2AA66FB0, 16 bytes long.
 Data: <&#176;7&#166;*            > B0 37 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E2AA671E0, 16 bytes long.
 Data: < 7&#166;*            > 88 37 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E2AAAA120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000020E2AA670A0, 16 bytes long.
 Data: <`7&#166;*            > 60 37 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E2AA63760, 320 bytes long.
 Data: <&#160;p&#166;*     &#161;&#170;*    > A0 70 A6 2A 0E 02 00 00 20 A1 AA 2A 0E 02 00 00 
{279} normal block at 0x0000020E2AA674B0, 16 bytes long.
 Data: <&#176;&#161;&#166;*            > B0 A1 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E2AA66F60, 16 bytes long.
 Data: < &#161;&#166;*            > 88 A1 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E2AAAA300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000020E2AA66E70, 16 bytes long.
 Data: <`&#161;&#166;*            > 60 A1 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E2AAAAC00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000020E2AA66EC0, 16 bytes long.
 Data: <&#168;&#160;&#166;*            > A8 A0 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E2AA67190, 16 bytes long.
 Data: < &#160;&#166;*            > 80 A0 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020E2AA67460, 16 bytes long.
 Data: <X&#160;&#166;*            > 58 A0 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020E2AA67320, 16 bytes long.
 Data: <0&#160;&#166;*            > 30 A0 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020E2AA66F10, 16 bytes long.
 Data: < &#160;&#166;*            > 08 A0 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E2AA66E20, 16 bytes long.
 Data: <&#224;&#159;&#166;*            > E0 9F A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E2AA67000, 16 bytes long.
 Data: <p &#166;*            > 70 03 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E2AA60370, 40 bytes long.
 Data: < p&#166;*     &#254; ,    > 00 70 A6 2A 0E 02 00 00 00 FE 8D 2C 0E 02 00 00 
{265} normal block at 0x0000020E2AA67410, 16 bytes long.
 Data: <&#192;&#159;&#166;*            > C0 9F A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E2AA67140, 16 bytes long.
 Data: < &#159;&#166;*            > 98 9F A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E2AAAA0C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000020E2AA66DD0, 16 bytes long.
 Data: <p&#159;&#166;*            > 70 9F A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E2AA69F70, 992 bytes long.
 Data: <&#208;m&#166;*    &#192;&#160;&#170;*    > D0 6D A6 2A 0E 02 00 00 C0 A0 AA 2A 0E 02 00 00 
{97} normal block at 0x0000020E2AA622A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000020E2AA61FA0, 16 bytes long.
 Data: <  &#166;*            > 10 06 A6 2A 0E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000020E2AA60610, 40 bytes long.
 Data: <&#160; &#166;*    &#160;"&#166;*    > A0 1F A6 2A 0E 02 00 00 A0 22 A6 2A 0E 02 00 00 
{74} normal block at 0x0000020E2AA616E0, 16 bytes long.
 Data: < &#234;i(&#247;           > 80 EA 69 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020E2AA61E10, 16 bytes long.
 Data: <@&#233;i(&#247;           > 40 E9 69 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020E2AA61500, 16 bytes long.
 Data: <&#248;Wf(&#247;           > F8 57 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020E2AA614B0, 16 bytes long.
 Data: <&#216;Wf(&#247;           > D8 57 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020E2AA618C0, 16 bytes long.
 Data: <P f(&#247;           > 50 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020E2AA61D20, 16 bytes long.
 Data: <0 f(&#247;           > 30 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E2AA61460, 16 bytes long.
 Data: <&#224; f(&#247;           > E0 02 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E2AA61370, 16 bytes long.
 Data: <  f(&#247;           > 10 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E2AA61320, 16 bytes long.
 Data: <p f(&#247;           > 70 04 66 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E2AA612D0, 16 bytes long.
 Data: < &#192;d(&#247;           > 18 C0 64 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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