Task 38652807

Name test_974-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND0831_0
Workunit 31596905
Created 24 Oct 2026, 4:33:46 UTC
Sent 24 Oct 2026, 4:43:56 UTC
Report deadline 29 Oct 2026, 4:43:56 UTC
Received 24 Oct 2026, 7:13:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 8 min 5 sec
CPU time 1 hours 2 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.88 MB
Peak swap size 2.17 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:46:23 (16876): wrapper (7.9.26016): starting
12:46:23 (16876): 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
12:46:43 (16876): Library/usr/bin/tar.exe exited; CPU time 0.078125
12:46:43 (16876): 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\3\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\3\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
14:12:22 (16876): C:/Windows/system32/cmd.exe exited; CPU time 3721.562500
14:12:22 (16876): 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: 106285325 bytes.
Dumping objects ->
{3835217} normal block at 0x000001FC9E461330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001FC9E460B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000001FC9E460840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x000001FC9E4612C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001FC9E4607D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x000001FC9E558E10, 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) : {3835128} normal block at 0x000001FC9CA57CB0, 8 bytes long.
 Data: <  3&#158;&#252;   > 00 00 33 9E FC 01 00 00 
{3833963} normal block at 0x000001FC9CA577B0, 8 bytes long.
 Data: <@M^&#158;&#252;   > 40 4D 5E 9E FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FC9CA63EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FC9CA46A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FC9CA654D0, 16 bytes long.
 Data: <&#168;q&#166;&#156;&#252;           > A8 71 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FC9CA65520, 16 bytes long.
 Data: < q&#166;&#156;&#252;           > 80 71 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC9CA5CB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FC9CA65890, 16 bytes long.
 Data: <Xq&#166;&#156;&#252;           > 58 71 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC9CA65BB0, 16 bytes long.
 Data: <0q&#166;&#156;&#252;           > 30 71 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC9CA65B60, 16 bytes long.
 Data: < q&#166;&#156;&#252;           > 08 71 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC9CA65840, 16 bytes long.
 Data: <&#224;p&#166;&#156;&#252;           > E0 70 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC9CA5D9A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FC9CA65480, 16 bytes long.
 Data: <&#232;i&#164;&#156;&#252;           > E8 69 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC9CA5CD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FC9CA64DA0, 16 bytes long.
 Data: <&#192;i&#164;&#156;&#252;           > C0 69 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC9CA65700, 16 bytes long.
 Data: < i&#164;&#156;&#252;           > 98 69 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC9CA653E0, 16 bytes long.
 Data: <pi&#164;&#156;&#252;           > 70 69 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FC9CA651B0, 16 bytes long.
 Data: <Hi&#164;&#156;&#252;           > 48 69 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC9CA65B10, 16 bytes long.
 Data: < i&#164;&#156;&#252;           > 20 69 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC9CA65160, 16 bytes long.
 Data: <&#248;h&#164;&#156;&#252;           > F8 68 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC9CA5CF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FC9CA65110, 16 bytes long.
 Data: <&#208;h&#164;&#156;&#252;           > D0 68 A4 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC9CA468D0, 320 bytes long.
 Data: < Q&#166;&#156;&#252;   P&#207;&#165;&#156;&#252;   > 10 51 A6 9C FC 01 00 00 50 CF A5 9C FC 01 00 00 
{277} normal block at 0x000001FC9CA64EE0, 16 bytes long.
 Data: <&#192;p&#166;&#156;&#252;           > C0 70 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC9CA65AC0, 16 bytes long.
 Data: < p&#166;&#156;&#252;           > 98 70 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC9CA5C6B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FC9CA65610, 16 bytes long.
 Data: <pp&#166;&#156;&#252;           > 70 70 A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC9CA5C650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FC9CA64DF0, 16 bytes long.
 Data: <&#184;o&#166;&#156;&#252;           > B8 6F A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC9CA650C0, 16 bytes long.
 Data: < o&#166;&#156;&#252;           > 90 6F A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC9CA65A70, 16 bytes long.
 Data: <ho&#166;&#156;&#252;           > 68 6F A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FC9CA655C0, 16 bytes long.
 Data: <@o&#166;&#156;&#252;           > 40 6F A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC9CA65070, 16 bytes long.
 Data: < o&#166;&#156;&#252;           > 18 6F A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC9CA65390, 16 bytes long.
 Data: <&#240;n&#166;&#156;&#252;           > F0 6E A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC9CA65570, 16 bytes long.
 Data: <P&#216;&#165;&#156;&#252;           > 50 D8 A5 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC9CA5D850, 40 bytes long.
 Data: <pU&#166;&#156;&#252;    &#142;U&#158;&#252;   > 70 55 A6 9C FC 01 00 00 10 8E 55 9E FC 01 00 00 
{263} normal block at 0x000001FC9CA65A20, 16 bytes long.
 Data: <&#208;n&#166;&#156;&#252;           > D0 6E A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC9CA659D0, 16 bytes long.
 Data: <&#168;n&#166;&#156;&#252;           > A8 6E A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC9CA5CAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FC9CA65430, 16 bytes long.
 Data: < n&#166;&#156;&#252;           > 80 6E A6 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC9CA66E80, 992 bytes long.
 Data: <0T&#166;&#156;&#252;   &#208;&#202;&#165;&#156;&#252;   > 30 54 A6 9C FC 01 00 00 D0 CA A5 9C FC 01 00 00 
{95} normal block at 0x000001FC9CA5CA10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FC9CA57710, 16 bytes long.
 Data: <&#176;&#213;&#165;&#156;&#252;           > B0 D5 A5 9C FC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FC9CA5D5B0, 40 bytes long.
 Data: < w&#165;&#156;&#252;    &#202;&#165;&#156;&#252;   > 10 77 A5 9C FC 01 00 00 10 CA A5 9C FC 01 00 00 
{72} normal block at 0x000001FC9CA57E90, 16 bytes long.
 Data: < &#234;&#255;p&#246;           > 80 EA FF 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FC9CA57940, 16 bytes long.
 Data: <@&#233;&#255;p&#246;           > 40 E9 FF 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC9CA58250, 16 bytes long.
 Data: <&#248;W&#252;p&#246;           > F8 57 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC9CA58110, 16 bytes long.
 Data: <&#216;W&#252;p&#246;           > D8 57 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC9CA57C10, 16 bytes long.
 Data: <P &#252;p&#246;           > 50 04 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC9CA57670, 16 bytes long.
 Data: <0 &#252;p&#246;           > 30 04 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC9CA57BC0, 16 bytes long.
 Data: <&#224; &#252;p&#246;           > E0 02 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC9CA578A0, 16 bytes long.
 Data: <  &#252;p&#246;           > 10 04 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC9CA57D50, 16 bytes long.
 Data: <p &#252;p&#246;           > 70 04 FC 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC9CA58480, 16 bytes long.
 Data: < &#192;&#250;p&#246;           > 18 C0 FA 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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