Task 38683645

Name test_121-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND6959_0
Workunit 31625196
Created 27 Oct 2026, 12:41:02 UTC
Sent 27 Oct 2026, 12:41:07 UTC
Report deadline 1 Nov 2026, 12:41:07 UTC
Received 27 Oct 2026, 14:20:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625863
Run time 24 min 34 sec
CPU time 23 min 13 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,064.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.07 MB
Peak swap size 13.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:56:23 (38636): wrapper (7.9.26016): starting
15:56:23 (38636): 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
15:56:24 (38636): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:24 (38636): 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\27\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\27\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
16:20:05 (38636): C:/Windows/system32/cmd.exe exited; CPU time 1393.812500
16:20:05 (38636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 27743135 bytes.
Dumping objects ->
{3835575} normal block at 0x000001FC52CE81F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x000001FC52CE8500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000001FC52CE85E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x000001FC52CE86C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001FC50F853E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x000001FC52C4D050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x000001FC50FDD8D0, 140 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) : {3835486} normal block at 0x000001FC50F7A960, 8 bytes long.
 Data: <  &#169;R&#252;   > 00 00 A9 52 FC 01 00 00 
{3834707} normal block at 0x000001FC50FDD590, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000001FC50F7AF00, 8 bytes long.
 Data: <@&#177;&#250;P&#252;   > 40 B1 FA 50 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001FC50F82350, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001FC50F6E830, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001FC50F863D0, 16 bytes long.
 Data: <&#248;m&#248;P&#252;           > F8 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FC50F86560, 16 bytes long.
 Data: <&#208;m&#248;P&#252;           > D0 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FC50F7E9A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001FC50F85C00, 16 bytes long.
 Data: <&#168;m&#248;P&#252;           > A8 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FC50F85BB0, 16 bytes long.
 Data: < m&#248;P&#252;           > 80 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FC50F85B60, 16 bytes long.
 Data: <Xm&#248;P&#252;           > 58 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FC50F86830, 16 bytes long.
 Data: <0m&#248;P&#252;           > 30 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FC50F851B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001FC50F86010, 16 bytes long.
 Data: <&#168;&#139;&#247;P&#252;           > A8 8B F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FC50F7E6A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001FC50F862E0, 16 bytes long.
 Data: < &#139;&#247;P&#252;           > 80 8B F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FC50F85D40, 16 bytes long.
 Data: <X&#139;&#247;P&#252;           > 58 8B F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC50F85B10, 16 bytes long.
 Data: <0&#139;&#247;P&#252;           > 30 8B F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC50F85E80, 16 bytes long.
 Data: < &#139;&#247;P&#252;           > 08 8B F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC50F869C0, 16 bytes long.
 Data: <&#224;&#138;&#247;P&#252;           > E0 8A F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC50F86150, 16 bytes long.
 Data: <&#184;&#138;&#247;P&#252;           > B8 8A F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FC50F7F2A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001FC50F86060, 16 bytes long.
 Data: < &#138;&#247;P&#252;           > 90 8A F7 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FC50F78A90, 320 bytes long.
 Data: <``&#248;P&#252;   &#160;&#242;&#247;P&#252;   > 60 60 F8 50 FC 01 00 00 A0 F2 F7 50 FC 01 00 00 
{283} normal block at 0x000001FC50F86240, 16 bytes long.
 Data: < m&#248;P&#252;           > 10 6D F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC50F85F20, 16 bytes long.
 Data: <&#232;l&#248;P&#252;           > E8 6C F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC50F7E940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001FC50F85E30, 16 bytes long.
 Data: <&#192;l&#248;P&#252;           > C0 6C F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC50F7F000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001FC50F868D0, 16 bytes long.
 Data: < l&#248;P&#252;           > 08 6C F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC50F85CF0, 16 bytes long.
 Data: <&#224;k&#248;P&#252;           > E0 6B F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FC50F861F0, 16 bytes long.
 Data: <&#184;k&#248;P&#252;           > B8 6B F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC50F867E0, 16 bytes long.
 Data: < k&#248;P&#252;           > 90 6B F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FC50F86650, 16 bytes long.
 Data: <hk&#248;P&#252;           > 68 6B F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC50F86380, 16 bytes long.
 Data: <@k&#248;P&#252;           > 40 6B F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FC50F86970, 16 bytes long.
 Data: < V&#248;P&#252;           > 10 56 F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC50F85610, 40 bytes long.
 Data: <pi&#248;P&#252;   P&#208;&#196;R&#252;   > 70 69 F8 50 FC 01 00 00 50 D0 C4 52 FC 01 00 00 
{269} normal block at 0x000001FC50F86290, 16 bytes long.
 Data: < k&#248;P&#252;           > 20 6B F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC50F861A0, 16 bytes long.
 Data: <&#248;j&#248;P&#252;           > F8 6A F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC50F7E880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001FC50F864C0, 16 bytes long.
 Data: <&#208;j&#248;P&#252;           > D0 6A F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC50F86AD0, 992 bytes long.
 Data: <&#192;d&#248;P&#252;    &#232;&#247;P&#252;   > C0 64 F8 50 FC 01 00 00 80 E8 F7 50 FC 01 00 00 
{101} normal block at 0x000001FC50F7ED60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001FC50F7A7D0, 16 bytes long.
 Data: < V&#248;P&#252;           > 80 56 F8 50 FC 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001FC50F85680, 40 bytes long.
 Data: <&#208;&#167;&#247;P&#252;   `&#237;&#247;P&#252;   > D0 A7 F7 50 FC 01 00 00 60 ED F7 50 FC 01 00 00 
{78} normal block at 0x000001FC50F7B040, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 13 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001FC50F7B310, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 13 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FC50F7B2C0, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FC50F7A910, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FC50F7B360, 16 bytes long.
 Data: <P   &#247;           > 50 04 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FC50F7B130, 16 bytes long.
 Data: <0   &#247;           > 30 04 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FC50F7AB90, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FC50F7AD70, 16 bytes long.
 Data: <    &#247;           > 10 04 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FC50F7B400, 16 bytes long.
 Data: <p   &#247;           > 70 04 10 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FC50F7A6E0, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 0E 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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