Task 38659346

Name test_793-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8753_0
Workunit 31602896
Created 24 Oct 2026, 13:23:32 UTC
Sent 24 Oct 2026, 13:31:32 UTC
Report deadline 29 Oct 2026, 13:31:32 UTC
Received 25 Oct 2026, 4:30:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653921
Run time 1 hours 16 min 51 sec
CPU time 1 hours 16 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,101.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.29 MB
Peak swap size 6.83 GB
Peak disk usage 1.47 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:31:35 (39320): wrapper (7.9.26016): starting
01:31:35 (39320): 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
01:36:35 (39320): Library/usr/bin/tar.exe exited; CPU time 0.093750
01:36:35 (39320): 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
09:27:30 (39320): C:/Windows/system32/cmd.exe exited; CPU time 4611.468750
09:27:30 (39320): 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: 576805663 bytes.
Dumping objects ->
{3835177} normal block at 0x000002A94B20CBD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835166} normal block at 0x000002A94B20C620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000002A94B20C2A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835144} normal block at 0x000002A94B20C0E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000002A94B20C070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835102} normal block at 0x000002A94CD57C80, 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) : {3835089} normal block at 0x000002A94B1E9A60, 8 bytes long.
 Data: <   K&#169;   > 00 00 19 4B A9 02 00 00 
{3833949} normal block at 0x000002A94B1E9790, 8 bytes long.
 Data: < ^&#219;L&#169;   > 20 5E DB 4C A9 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002A94B1E7660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A94B1CC590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002A94B1E9290, 16 bytes long.
 Data: <&#248;&#139; K&#169;           > F8 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A94B1E96F0, 16 bytes long.
 Data: <&#208;&#139; K&#169;           > D0 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A94B1DBBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002A94B1E9470, 16 bytes long.
 Data: <&#168;&#139; K&#169;           > A8 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A94B1E9240, 16 bytes long.
 Data: <&#128;&#139; K&#169;           > 80 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A94B1E5F00, 16 bytes long.
 Data: <X&#139; K&#169;           > 58 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A94B1E5CD0, 16 bytes long.
 Data: <0&#139; K&#169;           > 30 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A94B1E3850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002A94B1E5B40, 16 bytes long.
 Data: <&#216;&#165; K&#169;           > D8 A5 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A94B1DC4F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002A94B1E5C30, 16 bytes long.
 Data: <&#176;&#165; K&#169;           > B0 A5 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A94B1E5960, 16 bytes long.
 Data: < &#165; K&#169;           > 88 A5 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A94B1E5460, 16 bytes long.
 Data: <`&#165; K&#169;           > 60 A5 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A94B1E5780, 16 bytes long.
 Data: <8&#165; K&#169;           > 38 A5 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A94B1E5E10, 16 bytes long.
 Data: < &#165; K&#169;           > 10 A5 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A94B1E5B90, 16 bytes long.
 Data: <&#232;&#164; K&#169;           > E8 A4 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A94B1DBAD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002A94B1E53C0, 16 bytes long.
 Data: <&#192;&#164; K&#169;           > C0 A4 1C 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A94B1CA4C0, 320 bytes long.
 Data: <&#192;S K&#169;   &#208;&#186; K&#169;   > C0 53 1E 4B A9 02 00 00 D0 BA 1D 4B A9 02 00 00 
{270} normal block at 0x000002A94B1E52D0, 16 bytes long.
 Data: < &#139; K&#169;           > 10 8B 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A94B1E5AA0, 16 bytes long.
 Data: <&#232;&#138; K&#169;           > E8 8A 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A94B1DB9B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002A94B1E5E60, 16 bytes long.
 Data: <&#192;&#138; K&#169;           > C0 8A 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A94B1DB6B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002A94B1E5C80, 16 bytes long.
 Data: < &#138; K&#169;           > 08 8A 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A94B1E5A50, 16 bytes long.
 Data: <&#224;&#137; K&#169;           > E0 89 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A94B1E5730, 16 bytes long.
 Data: <&#184;&#137; K&#169;           > B8 89 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A94B1E5280, 16 bytes long.
 Data: <&#144;&#137; K&#169;           > 90 89 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A94B1E55A0, 16 bytes long.
 Data: <h&#137; K&#169;           > 68 89 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A94B1E5230, 16 bytes long.
 Data: <@&#137; K&#169;           > 40 89 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A94B1E5190, 16 bytes long.
 Data: < 6 K&#169;           > 20 36 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A94B1E3620, 40 bytes long.
 Data: <&#144;Q K&#169;   &#128;|&#213;L&#169;   > 90 51 1E 4B A9 02 00 00 80 7C D5 4C A9 02 00 00 
{256} normal block at 0x000002A94B1E5820, 16 bytes long.
 Data: < &#137; K&#169;           > 20 89 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A94B1E5140, 16 bytes long.
 Data: <&#248;  K&#169;           > F8 88 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A94B1DC5B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002A94B1E5050, 16 bytes long.
 Data: <&#208;  K&#169;           > D0 88 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002A94B1E88D0, 992 bytes long.
 Data: <PP K&#169;   &#176;&#197; K&#169;   > 50 50 1E 4B A9 02 00 00 B0 C5 1D 4B A9 02 00 00 
{88} normal block at 0x000002A94B1DC190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002A94B1E5410, 16 bytes long.
 Data: <&#192;8 K&#169;           > C0 38 1E 4B A9 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002A94B1E38C0, 40 bytes long.
 Data: < T K&#169;   &#144;&#193; K&#169;   > 10 54 1E 4B A9 02 00 00 90 C1 1D 4B A9 02 00 00 
{65} normal block at 0x000002A94B1E5320, 16 bytes long.
 Data: <&#128;&#234;&#211;&#168;&#247;           > 80 EA D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A94B1E5690, 16 bytes long.
 Data: <@&#233;&#211;&#168;&#247;           > 40 E9 D3 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A94B1E50A0, 16 bytes long.
 Data: <&#248;W&#208;&#168;&#247;           > F8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A94B1E5FA0, 16 bytes long.
 Data: <&#216;W&#208;&#168;&#247;           > D8 57 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A94B1E5D20, 16 bytes long.
 Data: <P &#208;&#168;&#247;           > 50 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A94B1DA4A0, 16 bytes long.
 Data: <0 &#208;&#168;&#247;           > 30 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A94B1DA310, 16 bytes long.
 Data: <&#224; &#208;&#168;&#247;           > E0 02 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A94B1DA270, 16 bytes long.
 Data: <  &#208;&#168;&#247;           > 10 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A94B1DA220, 16 bytes long.
 Data: <p &#208;&#168;&#247;           > 70 04 D0 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A94B1DA1D0, 16 bytes long.
 Data: < &#192;&#206;&#168;&#247;           > 18 C0 CE A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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