Task 38658936

Name test_43-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND1355_0
Workunit 31602497
Created 24 Oct 2026, 13:09:37 UTC
Sent 24 Oct 2026, 13:33:32 UTC
Report deadline 29 Oct 2026, 13:33:32 UTC
Received 24 Oct 2026, 14:38:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 31 min 3 sec
CPU time 29 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,408.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.67 MB
Peak swap size 9.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:08:26 (401164): wrapper (7.9.26016): starting
09:08:26 (401164): 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
09:08:27 (401164): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:08:27 (401164): 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
09:38:16 (401164): C:/Windows/system32/cmd.exe exited; CPU time 1746.718750
09:38:16 (401164): 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: 39097499 bytes.
Dumping objects ->
{3835248} normal block at 0x000002A0A4D1E5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002A0A4D1F060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000002A0A4D1F220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000002A0A4D1E490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002A0A4D1EFF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x000002A0A4D1BF80, 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) : {3835160} normal block at 0x000002A0A300C860, 8 bytes long.
 Data: <  &#231;&#164;&#160;   > 00 00 E7 A4 A0 02 00 00 
{3833959} normal block at 0x000002A0A300C360, 8 bytes long.
 Data: <&#160;&#206;&#209;&#164;&#160;   > A0 CE D1 A4 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A0A2FEAFE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A0A2FEC2A0, 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 0x000002A0A300C130, 16 bytes long.
 Data: <Hj &#163;&#160;           > 48 6A 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A0A300C310, 16 bytes long.
 Data: < j &#163;&#160;           > 20 6A 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A0A300D2B0, 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 0x000002A0A300C6D0, 16 bytes long.
 Data: <&#248;i &#163;&#160;           > F8 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A0A300C9F0, 16 bytes long.
 Data: <&#208;i &#163;&#160;           > D0 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A0A300C2C0, 16 bytes long.
 Data: <&#168;i &#163;&#160;           > A8 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A0A300C0E0, 16 bytes long.
 Data: < i &#163;&#160;           > 80 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A0A300E280, 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 0x000002A0A300C040, 16 bytes long.
 Data: < ? &#163;&#160;           > 18 3F 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A0A300D1F0, 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 0x000002A0A300BC30, 16 bytes long.
 Data: <&#240;> &#163;&#160;           > F0 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A0A300C220, 16 bytes long.
 Data: <&#200;> &#163;&#160;           > C8 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A0A300C180, 16 bytes long.
 Data: <&#160;> &#163;&#160;           > A0 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A0A300BCD0, 16 bytes long.
 Data: <x> &#163;&#160;           > 78 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0A300BFA0, 16 bytes long.
 Data: <P> &#163;&#160;           > 50 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A0A300C900, 16 bytes long.
 Data: <(> &#163;&#160;           > 28 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A0A300D4F0, 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 0x000002A0A300BBE0, 16 bytes long.
 Data: < > &#163;&#160;           > 00 3E 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A0A3003E00, 320 bytes long.
 Data: <&#224;&#187; &#163;&#160;   &#240;&#212; &#163;&#160;   > E0 BB 00 A3 A0 02 00 00 F0 D4 00 A3 A0 02 00 00 
{275} normal block at 0x000002A0A300C4F0, 16 bytes long.
 Data: <`i &#163;&#160;           > 60 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A0A300C400, 16 bytes long.
 Data: <8i &#163;&#160;           > 38 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A0A300D190, 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 0x000002A0A300BF50, 16 bytes long.
 Data: < i &#163;&#160;           > 10 69 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A0A300DA30, 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 0x000002A0A300C680, 16 bytes long.
 Data: <Xh &#163;&#160;           > 58 68 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A0A300C8B0, 16 bytes long.
 Data: <0h &#163;&#160;           > 30 68 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A0A300BFF0, 16 bytes long.
 Data: < h &#163;&#160;           > 08 68 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0A300C810, 16 bytes long.
 Data: <&#224;g &#163;&#160;           > E0 67 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A0A300C950, 16 bytes long.
 Data: <&#184;g &#163;&#160;           > B8 67 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A0A300BF00, 16 bytes long.
 Data: < g &#163;&#160;           > 90 67 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A0A300CAE0, 16 bytes long.
 Data: < &#230; &#163;&#160;           > 00 E6 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A0A300E600, 40 bytes long.
 Data: <&#224;&#202; &#163;&#160;    &#191;&#209;&#164;&#160;   > E0 CA 00 A3 A0 02 00 00 80 BF D1 A4 A0 02 00 00 
{261} normal block at 0x000002A0A300C4A0, 16 bytes long.
 Data: <pg &#163;&#160;           > 70 67 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A0A300BEB0, 16 bytes long.
 Data: <Hg &#163;&#160;           > 48 67 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A0A2FF38C0, 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 0x000002A0A300C7C0, 16 bytes long.
 Data: < g &#163;&#160;           > 20 67 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A0A3006720, 992 bytes long.
 Data: <&#192;&#199; &#163;&#160;   &#192;8&#255;&#162;&#160;   > C0 C7 00 A3 A0 02 00 00 C0 38 FF A2 A0 02 00 00 
{93} normal block at 0x000002A0A2FF3680, 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 0x000002A0A2FF9530, 16 bytes long.
 Data: <P&#231; &#163;&#160;           > 50 E7 00 A3 A0 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A0A300E750, 40 bytes long.
 Data: <0&#149;&#255;&#162;&#160;    6&#255;&#162;&#160;   > 30 95 FF A2 A0 02 00 00 80 36 FF A2 A0 02 00 00 
{70} normal block at 0x000002A0A2FF93F0, 16 bytes long.
 Data: < &#234;&#255;&#154;&#246;           > 80 EA FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A0A2FF94E0, 16 bytes long.
 Data: <@&#233;&#255;&#154;&#246;           > 40 E9 FF 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A0A2FF93A0, 16 bytes long.
 Data: <&#248;W&#252;&#154;&#246;           > F8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A0A2FF9C60, 16 bytes long.
 Data: <&#216;W&#252;&#154;&#246;           > D8 57 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A0A2FF9300, 16 bytes long.
 Data: <P &#252;&#154;&#246;           > 50 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A0A2FF9760, 16 bytes long.
 Data: <0 &#252;&#154;&#246;           > 30 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A0A2FF9BC0, 16 bytes long.
 Data: <&#224; &#252;&#154;&#246;           > E0 02 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A0A2FF9B70, 16 bytes long.
 Data: <  &#252;&#154;&#246;           > 10 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A0A2FF8DB0, 16 bytes long.
 Data: <p &#252;&#154;&#246;           > 70 04 FC 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A0A2FF9440, 16 bytes long.
 Data: < &#192;&#250;&#154;&#246;           > 18 C0 FA 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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