Task 38670440

Name test_940-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND6551_0
Workunit 31612691
Created 25 Oct 2026, 17:32:42 UTC
Sent 25 Oct 2026, 17:32:46 UTC
Report deadline 30 Oct 2026, 17:32:46 UTC
Received 25 Oct 2026, 18:26:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620057
Run time 46 min 28 sec
CPU time 45 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.98 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:40:16 (15880): wrapper (7.9.26016): starting
19:40:16 (15880): 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
19:40:19 (15880): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:40:19 (15880): 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
20:25:29 (15880): C:/Windows/system32/cmd.exe exited; CPU time 2707.171875
20:25:29 (15880): 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: 39710855 bytes.
Dumping objects ->
{3835181} normal block at 0x0000020C31523920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835170} normal block at 0x0000020C31523ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x0000020C31523E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835148} normal block at 0x0000020C31523DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x0000020C31523FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835106} normal block at 0x0000020C330FC910, 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) : {3835093} normal block at 0x0000020C3151AEB0, 8 bytes long.
 Data: <  K1    > 00 00 4B 31 0C 02 00 00 
{3833945} normal block at 0x0000020C3151A690, 8 bytes long.
 Data: <&#160;L!3    > A0 4C 21 33 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000020C3150F290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C3150E4E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000020C315249F0, 16 bytes long.
 Data: < TR1            > 18 54 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C315249A0, 16 bytes long.
 Data: <&#240;SR1            > F0 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020C3151D2E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000020C31524CC0, 16 bytes long.
 Data: <&#200;SR1            > C8 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020C31524630, 16 bytes long.
 Data: <&#160;SR1            > A0 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020C31524C70, 16 bytes long.
 Data: <xSR1            > 78 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C31524950, 16 bytes long.
 Data: <PSR1            > 50 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C31523A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000020C31524720, 16 bytes long.
 Data: <&#184;&#211;P1            > B8 D3 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C3151D640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000020C31524860, 16 bytes long.
 Data: < &#211;P1            > 90 D3 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020C31524590, 16 bytes long.
 Data: <h&#211;P1            > 68 D3 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C31524EA0, 16 bytes long.
 Data: <@&#211;P1            > 40 D3 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020C315241D0, 16 bytes long.
 Data: < &#211;P1            > 18 D3 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C31524900, 16 bytes long.
 Data: <&#240;&#210;P1            > F0 D2 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C31524220, 16 bytes long.
 Data: <&#200;&#210;P1            > C8 D2 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020C3151DBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000020C315244F0, 16 bytes long.
 Data: <&#160;&#210;P1            > A0 D2 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020C3150D2A0, 320 bytes long.
 Data: <&#240;DR1    &#224;&#219;Q1    > F0 44 52 31 0C 02 00 00 E0 DB 51 31 0C 02 00 00 
{268} normal block at 0x0000020C31524E50, 16 bytes long.
 Data: <0SR1            > 30 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C31524180, 16 bytes long.
 Data: < SR1            > 08 53 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C3151D820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000020C31525080, 16 bytes long.
 Data: <&#224;RR1            > E0 52 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C3151D280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000020C315245E0, 16 bytes long.
 Data: <(RR1            > 28 52 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C31524540, 16 bytes long.
 Data: < RR1            > 00 52 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C31524B80, 16 bytes long.
 Data: <&#216;QR1            > D8 51 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020C315248B0, 16 bytes long.
 Data: <&#176;QR1            > B0 51 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C31524450, 16 bytes long.
 Data: < QR1            > 88 51 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020C31524AE0, 16 bytes long.
 Data: <`QR1            > 60 51 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020C31524130, 16 bytes long.
 Data: <P;R1            > 50 3B 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020C31523B50, 40 bytes long.
 Data: <0AR1     &#201; 3    > 30 41 52 31 0C 02 00 00 10 C9 0F 33 0C 02 00 00 
{254} normal block at 0x0000020C31524400, 16 bytes long.
 Data: <@QR1            > 40 51 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020C31524810, 16 bytes long.
 Data: < QR1            > 18 51 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020C3151E000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000020C31524E00, 16 bytes long.
 Data: <&#240;PR1            > F0 50 52 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000020C315250F0, 992 bytes long.
 Data: < NR1     &#224;Q1    > 00 4E 52 31 0C 02 00 00 00 E0 51 31 0C 02 00 00 
{86} normal block at 0x0000020C3151D8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000020C3151A640, 16 bytes long.
 Data: <&#224;&#227;P1            > E0 E3 50 31 0C 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000020C3150E3E0, 40 bytes long.
 Data: <@&#166;Q1    &#224;&#216;Q1    > 40 A6 51 31 0C 02 00 00 E0 D8 51 31 0C 02 00 00 
{63} normal block at 0x0000020C3151A6E0, 16 bytes long.
 Data: < &#234; &#225;&#247;           > 80 EA 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C3151ABE0, 16 bytes long.
 Data: <@&#233; &#225;&#247;           > 40 E9 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C3151AE60, 16 bytes long.
 Data: <&#248;W&#150;&#225;&#247;           > F8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020C3151A4B0, 16 bytes long.
 Data: <&#216;W&#150;&#225;&#247;           > D8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020C3151AD70, 16 bytes long.
 Data: <P &#150;&#225;&#247;           > 50 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020C3151A320, 16 bytes long.
 Data: <0 &#150;&#225;&#247;           > 30 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020C3151A460, 16 bytes long.
 Data: <&#224; &#150;&#225;&#247;           > E0 02 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020C3151AF00, 16 bytes long.
 Data: <  &#150;&#225;&#247;           > 10 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020C3151A550, 16 bytes long.
 Data: <p &#150;&#225;&#247;           > 70 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020C3151A8C0, 16 bytes long.
 Data: < &#192;&#148;&#225;&#247;           > 18 C0 94 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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