Task 38663975

Name test_1773-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND5904_1
Workunit 31607107
Created 24 Oct 2026, 23:00:12 UTC
Sent 24 Oct 2026, 23:00:17 UTC
Report deadline 29 Oct 2026, 23:00:17 UTC
Received 25 Oct 2026, 2:22:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652372
Run time 54 min 26 sec
CPU time 51 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,888.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 872.91 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:28:33 (5880): wrapper (7.9.26016): starting
02:28:33 (5880): 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
02:28:36 (5880): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:28:36 (5880): 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 'D:\ProgramData\BOINC\slots\8\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 'D:\ProgramData\BOINC\slots\8\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
03:21:46 (5880): C:/Windows/system32/cmd.exe exited; CPU time 3108.390625
03:21:46 (5880): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 45845125 bytes.
Dumping objects ->
{3835551} normal block at 0x00000216D13DC900, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x00000216CF694BD0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x00000216CF694B60, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835518} normal block at 0x00000216CF694930, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x00000216CF694F50, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835476} normal block at 0x00000216D142A470, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x00000216D143E7C0, 102 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) : {3835462} normal block at 0x00000216CF68EF00, 8 bytes long.
 Data: <  &#181;&#207;    > 00 00 B5 CF 16 02 00 00 
{3834687} normal block at 0x00000216D143EA80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x00000216CF68F6D0, 8 bytes long.
 Data: <&#192;&#223;g&#207;    > C0 DF 67 CF 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000216CF690930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000216CF6861B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000216CF695B60, 16 bytes long.
 Data: <&#248;hi&#207;            > F8 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000216CF695B10, 16 bytes long.
 Data: <&#208;hi&#207;            > D0 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000216CF690100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000216CF696240, 16 bytes long.
 Data: <&#168;hi&#207;            > A8 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000216CF695AC0, 16 bytes long.
 Data: < hi&#207;            > 80 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000216CF6958E0, 16 bytes long.
 Data: <Xhi&#207;            > 58 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216CF695F70, 16 bytes long.
 Data: <0hi&#207;            > 30 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000216CF694A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000216CF695930, 16 bytes long.
 Data: < &#181;g&#207;            > 88 B5 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000216CF68FA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000216CF695FC0, 16 bytes long.
 Data: <`&#181;g&#207;            > 60 B5 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000216CF695A20, 16 bytes long.
 Data: <8&#181;g&#207;            > 38 B5 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000216CF6961F0, 16 bytes long.
 Data: < &#181;g&#207;            > 10 B5 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000216CF6961A0, 16 bytes long.
 Data: <&#232;&#180;g&#207;            > E8 B4 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000216CF695F20, 16 bytes long.
 Data: <&#192;&#180;g&#207;            > C0 B4 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000216CF695CF0, 16 bytes long.
 Data: < &#180;g&#207;            > 98 B4 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000216CF68FF20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000216CF6957F0, 16 bytes long.
 Data: <p&#180;g&#207;            > 70 B4 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000216CF67B470, 320 bytes long.
 Data: <&#240;Wi&#207;     &#255;h&#207;    > F0 57 69 CF 16 02 00 00 20 FF 68 CF 16 02 00 00 
{278} normal block at 0x00000216CF695C50, 16 bytes long.
 Data: < hi&#207;            > 10 68 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000216CF6957A0, 16 bytes long.
 Data: <&#232;gi&#207;            > E8 67 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000216CF690400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000216CF695BB0, 16 bytes long.
 Data: <&#192;gi&#207;            > C0 67 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000216CF68FC80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000216CF695A70, 16 bytes long.
 Data: < gi&#207;            > 08 67 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216CF695980, 16 bytes long.
 Data: <&#224;fi&#207;            > E0 66 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000216CF695840, 16 bytes long.
 Data: <&#184;fi&#207;            > B8 66 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000216CF695750, 16 bytes long.
 Data: < fi&#207;            > 90 66 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000216CF695660, 16 bytes long.
 Data: <hfi&#207;            > 68 66 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000216CF696380, 16 bytes long.
 Data: <@fi&#207;            > 40 66 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000216CF695610, 16 bytes long.
 Data: < Mi&#207;            > 90 4D 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000216CF694D90, 40 bytes long.
 Data: < Vi&#207;    p&#164;B&#209;    > 10 56 69 CF 16 02 00 00 70 A4 42 D1 16 02 00 00 
{264} normal block at 0x00000216CF6962E0, 16 bytes long.
 Data: < fi&#207;            > 20 66 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000216CF695700, 16 bytes long.
 Data: <&#248;ei&#207;            > F8 65 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000216CF6900A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000216CF6956B0, 16 bytes long.
 Data: <&#208;ei&#207;            > D0 65 69 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000216CF6965D0, 992 bytes long.
 Data: <&#176;Vi&#207;    &#160; i&#207;    > B0 56 69 CF 16 02 00 00 A0 00 69 CF 16 02 00 00 
{96} normal block at 0x00000216CF68FE60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000216CF68F090, 16 bytes long.
 Data: <@&#237;g&#207;            > 40 ED 67 CF 16 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000216CF67ED40, 40 bytes long.
 Data: < &#240;h&#207;    `&#254;h&#207;    > 90 F0 68 CF 16 02 00 00 60 FE 68 CF 16 02 00 00 
{73} normal block at 0x00000216CF68F310, 16 bytes long.
 Data: < &#234;3&#249;&#246;           > 80 EA 33 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000216CF68F040, 16 bytes long.
 Data: <@&#233;3&#249;&#246;           > 40 E9 33 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000216CF68EE60, 16 bytes long.
 Data: <&#248;W0&#249;&#246;           > F8 57 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000216CF68F680, 16 bytes long.
 Data: <&#216;W0&#249;&#246;           > D8 57 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000216CF68F450, 16 bytes long.
 Data: <P 0&#249;&#246;           > 50 04 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000216CF68ED20, 16 bytes long.
 Data: <0 0&#249;&#246;           > 30 04 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000216CF68EDC0, 16 bytes long.
 Data: <&#224; 0&#249;&#246;           > E0 02 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000216CF68F3B0, 16 bytes long.
 Data: <  0&#249;&#246;           > 10 04 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000216CF68F2C0, 16 bytes long.
 Data: <p 0&#249;&#246;           > 70 04 30 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000216CF68F5E0, 16 bytes long.
 Data: < &#192;.&#249;&#246;           > 18 C0 2E F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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