Task 38683023

Name test_878-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND4542_0
Workunit 31624608
Created 27 Oct 2026, 10:06:21 UTC
Sent 27 Oct 2026, 10:06:23 UTC
Report deadline 1 Nov 2026, 10:06:23 UTC
Received 27 Oct 2026, 13:00:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 1 hours 18 min 21 sec
CPU time 1 hours 9 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 8,189.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.14 MB
Peak swap size 5.25 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:44:57 (22468): wrapper (7.9.26016): starting
04:44:57 (22468): 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
04:45:00 (22468): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:45:00 (22468): 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\12\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\12\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
05:59:57 (22468): C:/Windows/system32/cmd.exe exited; CPU time 4146.187500
05:59:57 (22468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 79438317 bytes.
Dumping objects ->
{3835230} normal block at 0x0000024DD4A6D9D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000024DD2EE4F00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000024DD2EE4E90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000024DD2EE4FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000024DD2EE4DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x0000024DD4ABA650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x0000024DD2F3D790, 141 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) : {3835141} normal block at 0x0000024DD2EDF700, 8 bytes long.
 Data: <  &#228;&#210;M   > 00 00 E4 D2 4D 02 00 00 
{3834541} normal block at 0x0000024DD2F3DBA0, 141 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 0x0000024DD2EDEEE0, 8 bytes long.
 Data: <&#208;T&#177;&#212;M   > D0 54 B1 D4 4D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024DD2EDDA00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024DD2ED65F0, 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 0x0000024DD2EE6BF0, 16 bytes long.
 Data: < \&#238;&#210;M           > 98 5C EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024DD2EE5FC0, 16 bytes long.
 Data: <p\&#238;&#210;M           > 70 5C EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024DD2EE02D0, 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 0x0000024DD2EE6BA0, 16 bytes long.
 Data: <H\&#238;&#210;M           > 48 5C EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024DD2EE6830, 16 bytes long.
 Data: < \&#238;&#210;M           > 20 5C EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024DD2EE61A0, 16 bytes long.
 Data: <&#248;[&#238;&#210;M           > F8 5B EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024DD2EE5E80, 16 bytes long.
 Data: <&#208;[&#238;&#210;M           > D0 5B EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024DD2EE51A0, 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 0x0000024DD2EE6B50, 16 bytes long.
 Data: <&#248;&#245;&#236;&#210;M           > F8 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024DD2EE04B0, 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 0x0000024DD2EE6380, 16 bytes long.
 Data: <&#208;&#245;&#236;&#210;M           > D0 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024DD2EE6B00, 16 bytes long.
 Data: <&#168;&#245;&#236;&#210;M           > A8 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024DD2EE5E30, 16 bytes long.
 Data: < &#245;&#236;&#210;M           > 80 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024DD2EE69C0, 16 bytes long.
 Data: <X&#245;&#236;&#210;M           > 58 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024DD2EE62E0, 16 bytes long.
 Data: <0&#245;&#236;&#210;M           > 30 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024DD2EE6920, 16 bytes long.
 Data: < &#245;&#236;&#210;M           > 08 F5 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024DD2EE0CF0, 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 0x0000024DD2EE6330, 16 bytes long.
 Data: <&#224;&#244;&#236;&#210;M           > E0 F4 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024DD2ECF4E0, 320 bytes long.
 Data: <0c&#238;&#210;M   &#240; &#238;&#210;M   > 30 63 EE D2 4D 02 00 00 F0 0C EE D2 4D 02 00 00 
{275} normal block at 0x0000024DD2EE6C40, 16 bytes long.
 Data: <&#176;[&#238;&#210;M           > B0 5B EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024DD2EE6A10, 16 bytes long.
 Data: < [&#238;&#210;M           > 88 5B EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024DD2EE09F0, 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 0x0000024DD2EE5DE0, 16 bytes long.
 Data: <`[&#238;&#210;M           > 60 5B EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024DD2EE00F0, 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 0x0000024DD2EE6A60, 16 bytes long.
 Data: <&#168;Z&#238;&#210;M           > A8 5A EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024DD2EE5F70, 16 bytes long.
 Data: < Z&#238;&#210;M           > 80 5A EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024DD2EE6AB0, 16 bytes long.
 Data: <XZ&#238;&#210;M           > 58 5A EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024DD2EE66A0, 16 bytes long.
 Data: <0Z&#238;&#210;M           > 30 5A EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024DD2EE6560, 16 bytes long.
 Data: < Z&#238;&#210;M           > 08 5A EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024DD2EDF110, 16 bytes long.
 Data: <&#224;Y&#238;&#210;M           > E0 59 EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024DD2EDF0C0, 16 bytes long.
 Data: < N&#238;&#210;M           > 20 4E EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024DD2EE4E20, 40 bytes long.
 Data: <&#192;&#240;&#237;&#210;M   P&#166;&#171;&#212;M   > C0 F0 ED D2 4D 02 00 00 50 A6 AB D4 4D 02 00 00 
{261} normal block at 0x0000024DD2EDF250, 16 bytes long.
 Data: <&#192;Y&#238;&#210;M           > C0 59 EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024DD2EDFD40, 16 bytes long.
 Data: < Y&#238;&#210;M           > 98 59 EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024DD2EDFEB0, 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 0x0000024DD2EDF7F0, 16 bytes long.
 Data: <pY&#238;&#210;M           > 70 59 EE D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024DD2EE5970, 992 bytes long.
 Data: <&#240;&#247;&#237;&#210;M   &#176;&#254;&#237;&#210;M   > F0 F7 ED D2 4D 02 00 00 B0 FE ED D2 4D 02 00 00 
{93} normal block at 0x0000024DD2EE0810, 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 0x0000024DD2EDF070, 16 bytes long.
 Data: < &#232;&#236;&#210;M           > 90 E8 EC D2 4D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024DD2ECE890, 40 bytes long.
 Data: <p&#240;&#237;&#210;M     &#238;&#210;M   > 70 F0 ED D2 4D 02 00 00 10 08 EE D2 4D 02 00 00 
{70} normal block at 0x0000024DD2EDFB60, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024DD2EDF520, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 00 1F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024DD2EDFA70, 16 bytes long.
 Data: <&#248;W&#253; &#247;           > F8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024DD2EDF840, 16 bytes long.
 Data: <&#216;W&#253; &#247;           > D8 57 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024DD2EDF750, 16 bytes long.
 Data: <P &#253; &#247;           > 50 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024DD2EDF610, 16 bytes long.
 Data: <0 &#253; &#247;           > 30 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024DD2EDF3E0, 16 bytes long.
 Data: <&#224; &#253; &#247;           > E0 02 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024DD2EDEE90, 16 bytes long.
 Data: <  &#253; &#247;           > 10 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024DD2EDFAC0, 16 bytes long.
 Data: <p &#253; &#247;           > 70 04 FD 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024DD2EDF890, 16 bytes long.
 Data: < &#192;&#251; &#247;           > 18 C0 FB 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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