Task 38661995

Name test_973-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND5087_0
Workunit 31605360
Created 24 Oct 2026, 16:40:08 UTC
Sent 24 Oct 2026, 17:51:12 UTC
Report deadline 29 Oct 2026, 17:51:12 UTC
Received 25 Oct 2026, 3:42:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604846
Run time 44 min 36 sec
CPU time 42 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.68 MB
Peak swap size 9.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:58:38 (35392): wrapper (7.9.26016): starting
21:58:38 (35392): 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
21:58:39 (35392): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:58:39 (35392): 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\13\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\13\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
22:41:32 (35392): C:/Windows/system32/cmd.exe exited; CPU time 2537.843750
22:41:32 (35392): 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: 48546181 bytes.
Dumping objects ->
{3835194} normal block at 0x000001DDB4E85EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001DDB4E85D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001DDB4E85D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001DDB4E85CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001DDB4E85E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001DDB6CCC750, 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) : {3835106} normal block at 0x000001DDB4E81EF0, 8 bytes long.
 Data: <  A&#181;&#221;   > 00 00 41 B5 DD 01 00 00 
{3833957} normal block at 0x000001DDB4E81D10, 8 bytes long.
 Data: <&#224;S&#232;&#180;&#221;   > E0 53 E8 B4 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DDB4E76E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDB4E77240, 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 0x000001DDB4E87740, 16 bytes long.
 Data: < g&#232;&#180;&#221;           > 98 67 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DDB4E86D90, 16 bytes long.
 Data: <pg&#232;&#180;&#221;           > 70 67 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDB4E7F3D0, 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 0x000001DDB4E86AC0, 16 bytes long.
 Data: <Hg&#232;&#180;&#221;           > 48 67 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDB4E86E30, 16 bytes long.
 Data: < g&#232;&#180;&#221;           > 20 67 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDB4E87240, 16 bytes long.
 Data: <&#248;f&#232;&#180;&#221;           > F8 66 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DDB4E86CF0, 16 bytes long.
 Data: <&#208;f&#232;&#180;&#221;           > D0 66 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDB4E85E70, 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 0x000001DDB4E87420, 16 bytes long.
 Data: <H&#208;&#230;&#180;&#221;           > 48 D0 E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DDB4E7ED10, 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 0x000001DDB4E87100, 16 bytes long.
 Data: < &#208;&#230;&#180;&#221;           > 20 D0 E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDB4E876A0, 16 bytes long.
 Data: <&#248;&#207;&#230;&#180;&#221;           > F8 CF E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDB4E87650, 16 bytes long.
 Data: <&#208;&#207;&#230;&#180;&#221;           > D0 CF E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDB4E86A20, 16 bytes long.
 Data: <&#168;&#207;&#230;&#180;&#221;           > A8 CF E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDB4E86F20, 16 bytes long.
 Data: < &#207;&#230;&#180;&#221;           > 80 CF E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DDB4E86DE0, 16 bytes long.
 Data: <X&#207;&#230;&#180;&#221;           > 58 CF E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDB4E7F790, 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 0x000001DDB4E86F70, 16 bytes long.
 Data: <0&#207;&#230;&#180;&#221;           > 30 CF E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDB4E6CF30, 320 bytes long.
 Data: <po&#232;&#180;&#221;    &#247;&#231;&#180;&#221;   > 70 6F E8 B4 DD 01 00 00 90 F7 E7 B4 DD 01 00 00 
{274} normal block at 0x000001DDB4E86ED0, 16 bytes long.
 Data: <&#176;f&#232;&#180;&#221;           > B0 66 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DDB4E875B0, 16 bytes long.
 Data: < f&#232;&#180;&#221;           > 88 66 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDB4E7F610, 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 0x000001DDB4E874C0, 16 bytes long.
 Data: <`f&#232;&#180;&#221;           > 60 66 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDB4E7F0D0, 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 0x000001DDB4E86D40, 16 bytes long.
 Data: <&#168;e&#232;&#180;&#221;           > A8 65 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDB4E87330, 16 bytes long.
 Data: < e&#232;&#180;&#221;           > 80 65 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDB4E873D0, 16 bytes long.
 Data: <Xe&#232;&#180;&#221;           > 58 65 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDB4E87560, 16 bytes long.
 Data: <0e&#232;&#180;&#221;           > 30 65 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DDB4E871F0, 16 bytes long.
 Data: < e&#232;&#180;&#221;           > 08 65 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDB4E81C70, 16 bytes long.
 Data: <&#224;d&#232;&#180;&#221;           > E0 64 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DDB4E81B80, 16 bytes long.
 Data: <0`&#232;&#180;&#221;           > 30 60 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDB4E86030, 40 bytes long.
 Data: <  &#232;&#180;&#221;   P&#199;&#204;&#182;&#221;   > 80 1B E8 B4 DD 01 00 00 50 C7 CC B6 DD 01 00 00 
{260} normal block at 0x000001DDB4E81AE0, 16 bytes long.
 Data: <&#192;d&#232;&#180;&#221;           > C0 64 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DDB4E81E00, 16 bytes long.
 Data: < d&#232;&#180;&#221;           > 98 64 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDB4E7F550, 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 0x000001DDB4E81A90, 16 bytes long.
 Data: <pd&#232;&#180;&#221;           > 70 64 E8 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DDB4E86470, 992 bytes long.
 Data: <  &#232;&#180;&#221;   P&#245;&#231;&#180;&#221;   > 90 1A E8 B4 DD 01 00 00 50 F5 E7 B4 DD 01 00 00 
{92} normal block at 0x000001DDB4E7EE90, 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 0x000001DDB4E81770, 16 bytes long.
 Data: < &#231;&#230;&#180;&#221;           > 20 E7 E6 B4 DD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DDB4E6E720, 40 bytes long.
 Data: <p &#232;&#180;&#221;    &#238;&#231;&#180;&#221;   > 70 17 E8 B4 DD 01 00 00 90 EE E7 B4 DD 01 00 00 
{69} normal block at 0x000001DDB4E810E0, 16 bytes long.
 Data: < &#234; &#243;&#247;           > 80 EA 1F F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDB4E81E50, 16 bytes long.
 Data: <@&#233; &#243;&#247;           > 40 E9 1F F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDB4E81450, 16 bytes long.
 Data: <&#248;W &#243;&#247;           > F8 57 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDB4E816D0, 16 bytes long.
 Data: <&#216;W &#243;&#247;           > D8 57 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDB4E811D0, 16 bytes long.
 Data: <P  &#243;&#247;           > 50 04 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDB4E81540, 16 bytes long.
 Data: <0  &#243;&#247;           > 30 04 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDB4E81950, 16 bytes long.
 Data: <&#224;  &#243;&#247;           > E0 02 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDB4E81400, 16 bytes long.
 Data: <   &#243;&#247;           > 10 04 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DDB4E81720, 16 bytes long.
 Data: <p  &#243;&#247;           > 70 04 1C F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DDB4E81B30, 16 bytes long.
 Data: < &#192; &#243;&#247;           > 18 C0 1A F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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