Task 38676121

Name test_125-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND9807_0
Workunit 31618051
Created 26 Oct 2026, 10:17:44 UTC
Sent 26 Oct 2026, 10:17:49 UTC
Report deadline 31 Oct 2026, 10:17:49 UTC
Received 26 Oct 2026, 11:42:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654854
Run time 32 min 49 sec
CPU time 32 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 751.89 MB
Peak swap size 12.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:09:39 (23892): wrapper (7.9.26016): starting
06:09:39 (23892): 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
06:09:40 (23892): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:09:40 (23892): 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
06:42:00 (23892): C:/Windows/system32/cmd.exe exited; CPU time 1937.843750
06:42:00 (23892): 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: 31567119 bytes.
Dumping objects ->
{3835546} normal block at 0x000001EC12E89070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000001EC111847F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001EC11184780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000001EC111846A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001EC11184630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000001EC12E99180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000001EC12EAED60, 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) : {3835457} normal block at 0x000001EC1117E820, 8 bytes long.
 Data: <  V &#236;   > 00 00 56 11 EC 01 00 00 
{3834682} normal block at 0x000001EC12EAE3C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EC1117E960, 8 bytes long.
 Data: <@G&#239; &#236;   > 40 47 EF 12 EC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EC11180AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EC11176A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EC11185930, 16 bytes long.
 Data: < e  &#236;           > 88 65 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EC11185390, 16 bytes long.
 Data: <`e  &#236;           > 60 65 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EC1117F6D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EC111861A0, 16 bytes long.
 Data: <8e  &#236;           > 38 65 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EC111857F0, 16 bytes long.
 Data: < e  &#236;           > 10 65 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EC111858E0, 16 bytes long.
 Data: <&#232;d  &#236;           > E8 64 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EC11185D90, 16 bytes long.
 Data: <&#192;d  &#236;           > C0 64 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EC11184A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EC111852F0, 16 bytes long.
 Data: <    &#236;           > 88 8F 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EC1117F850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EC11185D40, 16 bytes long.
 Data: <`   &#236;           > 60 8F 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EC11185ED0, 16 bytes long.
 Data: <8   &#236;           > 38 8F 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EC11185570, 16 bytes long.
 Data: <    &#236;           > 10 8F 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EC111859D0, 16 bytes long.
 Data: <&#232;&#142;  &#236;           > E8 8E 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EC11185C50, 16 bytes long.
 Data: <&#192;&#142;  &#236;           > C0 8E 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EC11185700, 16 bytes long.
 Data: < &#142;  &#236;           > 98 8E 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EC1117F730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EC11185520, 16 bytes long.
 Data: <p&#142;  &#236;           > 70 8E 17 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EC11178E70, 320 bytes long.
 Data: < U  &#236;   0&#247;  &#236;   > 20 55 18 11 EC 01 00 00 30 F7 17 11 EC 01 00 00 
{274} normal block at 0x000001EC11185340, 16 bytes long.
 Data: <&#160;d  &#236;           > A0 64 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EC11185BB0, 16 bytes long.
 Data: <xd  &#236;           > 78 64 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EC1117F670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EC11185750, 16 bytes long.
 Data: <Pd  &#236;           > 50 64 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EC1117FE50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EC11186150, 16 bytes long.
 Data: < c  &#236;           > 98 63 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EC11185B60, 16 bytes long.
 Data: <pc  &#236;           > 70 63 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EC111861F0, 16 bytes long.
 Data: <Hc  &#236;           > 48 63 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EC11185AC0, 16 bytes long.
 Data: < c  &#236;           > 20 63 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EC11185CF0, 16 bytes long.
 Data: <&#248;b  &#236;           > F8 62 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EC111855C0, 16 bytes long.
 Data: <&#208;b  &#236;           > D0 62 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EC111856B0, 16 bytes long.
 Data: <&#176;I  &#236;           > B0 49 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EC111849B0, 40 bytes long.
 Data: <&#176;V  &#236;    &#145;&#233; &#236;   > B0 56 18 11 EC 01 00 00 80 91 E9 12 EC 01 00 00 
{260} normal block at 0x000001EC111854D0, 16 bytes long.
 Data: <&#176;b  &#236;           > B0 62 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EC11185C00, 16 bytes long.
 Data: < b  &#236;           > 88 62 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EC1117FFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EC11186100, 16 bytes long.
 Data: <`b  &#236;           > 60 62 18 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EC11186260, 992 bytes long.
 Data: < a  &#236;   &#208;&#255;  &#236;   > 00 61 18 11 EC 01 00 00 D0 FF 17 11 EC 01 00 00 
{92} normal block at 0x000001EC1117FCD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EC1117ED70, 16 bytes long.
 Data: <P&#238;  &#236;           > 50 EE 16 11 EC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EC1116EE50, 40 bytes long.
 Data: <p&#237;  &#236;   &#208;&#252;  &#236;   > 70 ED 17 11 EC 01 00 00 D0 FC 17 11 EC 01 00 00 
{69} normal block at 0x000001EC1117F450, 16 bytes long.
 Data: < &#234;&#223;&#200;&#246;           > 80 EA DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EC1117F2C0, 16 bytes long.
 Data: <@&#233;&#223;&#200;&#246;           > 40 E9 DF C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EC1117EC30, 16 bytes long.
 Data: <&#248;W&#220;&#200;&#246;           > F8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EC1117E640, 16 bytes long.
 Data: <&#216;W&#220;&#200;&#246;           > D8 57 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EC1117F4A0, 16 bytes long.
 Data: <P &#220;&#200;&#246;           > 50 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EC1117EB90, 16 bytes long.
 Data: <0 &#220;&#200;&#246;           > 30 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EC1117EB40, 16 bytes long.
 Data: <&#224; &#220;&#200;&#246;           > E0 02 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EC1117EF00, 16 bytes long.
 Data: <  &#220;&#200;&#246;           > 10 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EC1117E730, 16 bytes long.
 Data: <p &#220;&#200;&#246;           > 70 04 DC C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EC1117F0E0, 16 bytes long.
 Data: < &#192;&#218;&#200;&#246;           > 18 C0 DA C8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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