Task 38649875

Name test_344-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND8405_1
Workunit 31594126
Created 23 Oct 2026, 22:16:19 UTC
Sent 23 Oct 2026, 22:36:38 UTC
Report deadline 28 Oct 2026, 22:36:38 UTC
Received 24 Oct 2026, 1:18:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652253
Run time 52 min 43 sec
CPU time 50 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,168.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.54 MB
Peak swap size 6.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:25:57 (13308): wrapper (7.9.26016): starting
02:25:57 (13308): 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
02:25:59 (13308): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:25:59 (13308): 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\15\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\15\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
03:17:04 (13308): C:/Windows/system32/cmd.exe exited; CPU time 3025.109375
03:17:04 (13308): 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: 60798333 bytes.
Dumping objects ->
{3835886} normal block at 0x000001D44C7D5BA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835875} normal block at 0x000001D44C7D5970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835864} normal block at 0x000001D44C7D5C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835853} normal block at 0x000001D44C7D5900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835842} normal block at 0x000001D44C7D5CF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835811} normal block at 0x000001D44E487990, 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) : {3835798} normal block at 0x000001D44C7CEF80, 8 bytes long.
 Data: <  vL&#212;   > 00 00 76 4C D4 01 00 00 
{3833957} normal block at 0x000001D44C7CE2B0, 8 bytes long.
 Data: <&#192;  L&#212;   > C0 99 7F 4C D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D44C7D0CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D44C7C5370, 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 0x000001D44C7D4A30, 16 bytes long.
 Data: <&#216;V}L&#212;           > D8 56 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D44C7D4D50, 16 bytes long.
 Data: <&#176;V}L&#212;           > B0 56 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D44C7CFEE0, 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 0x000001D44C7D5070, 16 bytes long.
 Data: < V}L&#212;           > 88 56 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D44C7D5110, 16 bytes long.
 Data: <`V}L&#212;           > 60 56 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D44C7D49E0, 16 bytes long.
 Data: <8V}L&#212;           > 38 56 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D44C7D4D00, 16 bytes long.
 Data: < V}L&#212;           > 10 56 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D44C7D5D60, 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 0x000001D44C7D4F80, 16 bytes long.
 Data: < &#243;{L&#212;           > 18 F3 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D44C7CF700, 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 0x000001D44C7D4940, 16 bytes long.
 Data: <&#240;&#242;{L&#212;           > F0 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D44C7D4CB0, 16 bytes long.
 Data: <&#200;&#242;{L&#212;           > C8 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D44C7D5020, 16 bytes long.
 Data: <&#160;&#242;{L&#212;           > A0 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D44C7D4B70, 16 bytes long.
 Data: <x&#242;{L&#212;           > 78 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D44C7D4B20, 16 bytes long.
 Data: <P&#242;{L&#212;           > 50 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D44C7D4F30, 16 bytes long.
 Data: <(&#242;{L&#212;           > 28 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D44C7CFC40, 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 0x000001D44C7D4620, 16 bytes long.
 Data: < &#242;{L&#212;           > 00 F2 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D44C7BF200, 320 bytes long.
 Data: < F}L&#212;   @&#252;|L&#212;   > 20 46 7D 4C D4 01 00 00 40 FC 7C 4C D4 01 00 00 
{274} normal block at 0x000001D44C7D5200, 16 bytes long.
 Data: <&#240;U}L&#212;           > F0 55 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D44C7D4AD0, 16 bytes long.
 Data: <&#200;U}L&#212;           > C8 55 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D44C7CFE20, 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 0x000001D44C7D4C60, 16 bytes long.
 Data: <&#160;U}L&#212;           > A0 55 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D44C7CF520, 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 0x000001D44C7D4A80, 16 bytes long.
 Data: <&#232;T}L&#212;           > E8 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D44C7D4490, 16 bytes long.
 Data: <&#192;T}L&#212;           > C0 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D44C7D4990, 16 bytes long.
 Data: < T}L&#212;           > 98 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D44C7D48F0, 16 bytes long.
 Data: <pT}L&#212;           > 70 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D44C7D4C10, 16 bytes long.
 Data: <HT}L&#212;           > 48 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D44C7D4DF0, 16 bytes long.
 Data: < T}L&#212;           > 20 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D44C7D4FD0, 16 bytes long.
 Data: <@&#229;{L&#212;           > 40 E5 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D44C7BE540, 40 bytes long.
 Data: <&#208;O}L&#212;    yHN&#212;   > D0 4F 7D 4C D4 01 00 00 90 79 48 4E D4 01 00 00 
{260} normal block at 0x000001D44C7D4E90, 16 bytes long.
 Data: < T}L&#212;           > 00 54 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D44C7D4850, 16 bytes long.
 Data: <&#216;S}L&#212;           > D8 53 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D44C7CFBE0, 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 0x000001D44C7D4BC0, 16 bytes long.
 Data: <&#176;S}L&#212;           > B0 53 7D 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D44C7D53B0, 992 bytes long.
 Data: <&#192;K}L&#212;   &#224;&#251;|L&#212;   > C0 4B 7D 4C D4 01 00 00 E0 FB 7C 4C D4 01 00 00 
{92} normal block at 0x000001D44C7CF340, 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 0x000001D44C7CE6C0, 16 bytes long.
 Data: <&#240;&#220;{L&#212;           > F0 DC 7B 4C D4 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D44C7BDCF0, 40 bytes long.
 Data: <&#192;&#230;|L&#212;   @&#243;|L&#212;   > C0 E6 7C 4C D4 01 00 00 40 F3 7C 4C D4 01 00 00 
{69} normal block at 0x000001D44C7CEA30, 16 bytes long.
 Data: < &#234;&#251;&#253;&#247;           > 80 EA FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D44C7CED50, 16 bytes long.
 Data: <@&#233;&#251;&#253;&#247;           > 40 E9 FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D44C7CEA80, 16 bytes long.
 Data: <&#248;W&#248;&#253;&#247;           > F8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D44C7CE350, 16 bytes long.
 Data: <&#216;W&#248;&#253;&#247;           > D8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D44C7CE080, 16 bytes long.
 Data: <P &#248;&#253;&#247;           > 50 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D44C7CE0D0, 16 bytes long.
 Data: <0 &#248;&#253;&#247;           > 30 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D44C7CEE90, 16 bytes long.
 Data: <&#224; &#248;&#253;&#247;           > E0 02 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D44C7CEE40, 16 bytes long.
 Data: <  &#248;&#253;&#247;           > 10 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D44C7CE990, 16 bytes long.
 Data: <p &#248;&#253;&#247;           > 70 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D44C7CE3F0, 16 bytes long.
 Data: < &#192;&#246;&#253;&#247;           > 18 C0 F6 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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