Task 38659997

Name test_1836-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8899_0
Workunit 31603528
Created 24 Oct 2026, 13:42:46 UTC
Sent 24 Oct 2026, 16:59:43 UTC
Report deadline 29 Oct 2026, 16:59:43 UTC
Received 26 Oct 2026, 10:47:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652400
Run time 14 min 44 sec
CPU time 13 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.74 MB
Peak swap size 8.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:00:26 (22444): wrapper (7.9.26016): starting
19:00:26 (22444): 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
19:00:28 (22444): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:00:28 (22444): 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
19:14:30 (22444): C:/Windows/system32/cmd.exe exited; CPU time 810.843750
19:14:30 (22444): 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: 15464197 bytes.
Dumping objects ->
{3835229} normal block at 0x000001A774296340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001A7742962D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001A7742960A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x000001A774295FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001A774296500, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000001A77607D670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000001A7760DDC50, 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) : {3835140} normal block at 0x000001A77428D770, 8 bytes long.
 Data: <  &#133;t&#167;   > 00 00 85 74 A7 01 00 00 
{3834544} normal block at 0x000001A7760DDE60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A77428D310, 8 bytes long.
 Data: <@F v&#167;   > 40 46 12 76 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A77428F150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A77427EDC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A7742949E0, 16 bytes long.
 Data: <&#184;\)t&#167;           > B8 5C 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A774294850, 16 bytes long.
 Data: < \)t&#167;           > 90 5C 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A77428DE20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A774294670, 16 bytes long.
 Data: <h\)t&#167;           > 68 5C 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A774294800, 16 bytes long.
 Data: <@\)t&#167;           > 40 5C 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A774295340, 16 bytes long.
 Data: < \)t&#167;           > 18 5C 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A774294FD0, 16 bytes long.
 Data: <&#240;[)t&#167;           > F0 5B 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A774295E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A774294760, 16 bytes long.
 Data: <&#200; (t&#167;           > C8 8F 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A77428E6C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A7742945D0, 16 bytes long.
 Data: <&#160; (t&#167;           > A0 8F 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A774295480, 16 bytes long.
 Data: <x (t&#167;           > 78 8F 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A774294DF0, 16 bytes long.
 Data: <P (t&#167;           > 50 8F 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A774294940, 16 bytes long.
 Data: <( (t&#167;           > 28 8F 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A774294710, 16 bytes long.
 Data: <  (t&#167;           > 00 8F 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A7742954D0, 16 bytes long.
 Data: <&#216;&#142;(t&#167;           > D8 8E 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A77428D9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A774294620, 16 bytes long.
 Data: <&#176;&#142;(t&#167;           > B0 8E 28 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A774288EB0, 320 bytes long.
 Data: < F)t&#167;   &#160;&#217;(t&#167;   > 20 46 29 74 A7 01 00 00 A0 D9 28 74 A7 01 00 00 
{275} normal block at 0x000001A7742952F0, 16 bytes long.
 Data: <&#208;[)t&#167;           > D0 5B 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A774295520, 16 bytes long.
 Data: <&#168;[)t&#167;           > A8 5B 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A77428DD60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A774294E90, 16 bytes long.
 Data: < [)t&#167;           > 80 5B 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A77428E480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A774294CB0, 16 bytes long.
 Data: <&#200;Z)t&#167;           > C8 5A 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A774294C60, 16 bytes long.
 Data: <&#160;Z)t&#167;           > A0 5A 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A774294A30, 16 bytes long.
 Data: <xZ)t&#167;           > 78 5A 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A774294BC0, 16 bytes long.
 Data: <PZ)t&#167;           > 50 5A 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A774295200, 16 bytes long.
 Data: <(Z)t&#167;           > 28 5A 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A7742953E0, 16 bytes long.
 Data: < Z)t&#167;           > 00 5A 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A774294B70, 16 bytes long.
 Data: <&#192;&#223;'t&#167;           > C0 DF 27 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A77427DFC0, 40 bytes long.
 Data: <pK)t&#167;   p&#214; v&#167;   > 70 4B 29 74 A7 01 00 00 70 D6 07 76 A7 01 00 00 
{261} normal block at 0x000001A774295430, 16 bytes long.
 Data: <&#224;Y)t&#167;           > E0 59 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A7742947B0, 16 bytes long.
 Data: <&#184;Y)t&#167;           > B8 59 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A77428E180, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A7742952A0, 16 bytes long.
 Data: < Y)t&#167;           > 90 59 29 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A774295990, 992 bytes long.
 Data: <&#160;R)t&#167;    &#225;(t&#167;   > A0 52 29 74 A7 01 00 00 80 E1 28 74 A7 01 00 00 
{93} normal block at 0x000001A77428DDC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A77428D540, 16 bytes long.
 Data: <&#208;&#198;'t&#167;           > D0 C6 27 74 A7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A77427C6D0, 40 bytes long.
 Data: <@&#213;(t&#167;   &#192;&#221;(t&#167;   > 40 D5 28 74 A7 01 00 00 C0 DD 28 74 A7 01 00 00 
{70} normal block at 0x000001A77428D4F0, 16 bytes long.
 Data: < &#234;&#205;k&#247;           > 80 EA CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A77428CD70, 16 bytes long.
 Data: <@&#233;&#205;k&#247;           > 40 E9 CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A77428D450, 16 bytes long.
 Data: <&#248;W&#202;k&#247;           > F8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A77428CD20, 16 bytes long.
 Data: <&#216;W&#202;k&#247;           > D8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A77428CC30, 16 bytes long.
 Data: <P &#202;k&#247;           > 50 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A77428CA50, 16 bytes long.
 Data: <0 &#202;k&#247;           > 30 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A77428CBE0, 16 bytes long.
 Data: <&#224; &#202;k&#247;           > E0 02 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A77428C870, 16 bytes long.
 Data: <  &#202;k&#247;           > 10 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A77428C9B0, 16 bytes long.
 Data: <p &#202;k&#247;           > 70 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A77428D4A0, 16 bytes long.
 Data: < &#192;&#200;k&#247;           > 18 C0 C8 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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