Task 38681964

Name test_656-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND4589_0
Workunit 31623604
Created 27 Oct 2026, 6:00:36 UTC
Sent 27 Oct 2026, 6:00:48 UTC
Report deadline 1 Nov 2026, 6:00:48 UTC
Received 27 Oct 2026, 14:45:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631520
Run time 36 min 23 sec
CPU time 34 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,608.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.22 MB
Peak swap size 5.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:08:54 (18124): wrapper (7.9.26016): starting
23:08:54 (18124): 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
23:08:55 (18124): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:08:55 (18124): 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
23:43:58 (18124): C:/Windows/system32/cmd.exe exited; CPU time 2041.828125
23:43:58 (18124): 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: 37937753 bytes.
Dumping objects ->
{3835268} normal block at 0x000002A75F44BEA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002A75D574C00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002A75D574B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x000002A75D574B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000002A75D574960, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000002A75F497EB0, 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) : {3835180} normal block at 0x000002A75D570900, 8 bytes long.
 Data: <  O]&#167;   > 00 00 4F 5D A7 02 00 00 
{3834037} normal block at 0x000002A75D5708B0, 8 bytes long.
 Data: <&#176; :_&#167;   > B0 E3 3A 5F A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002A75D566890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A75D567010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002A75D576140, 16 bytes long.
 Data: <&#216;dW]&#167;           > D8 64 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A75D575560, 16 bytes long.
 Data: <&#176;dW]&#167;           > B0 64 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A75D56FF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002A75D575F60, 16 bytes long.
 Data: < dW]&#167;           > 88 64 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A75D5759C0, 16 bytes long.
 Data: <`dW]&#167;           > 60 64 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A75D575F10, 16 bytes long.
 Data: <8dW]&#167;           > 38 64 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A75D5760F0, 16 bytes long.
 Data: < dW]&#167;           > 10 64 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A75D574A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002A75D575BF0, 16 bytes long.
 Data: <  U]&#167;           > E8 EF 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A75D56FE10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002A75D5760A0, 16 bytes long.
 Data: <&#192; U]&#167;           > C0 EF 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A75D575970, 16 bytes long.
 Data: <  U]&#167;           > 98 EF 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A75D5754C0, 16 bytes long.
 Data: <p U]&#167;           > 70 EF 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A75D575920, 16 bytes long.
 Data: <H U]&#167;           > 48 EF 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A75D575B50, 16 bytes long.
 Data: <  U]&#167;           > 20 EF 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A75D576000, 16 bytes long.
 Data: <  U]&#167;           > F8 EE 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A75D56F5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002A75D5751F0, 16 bytes long.
 Data: <&#208; U]&#167;           > D0 EE 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A75D55EED0, 320 bytes long.
 Data: < QW]&#167;   &#208; V]&#167;   > F0 51 57 5D A7 02 00 00 D0 F5 56 5D A7 02 00 00 
{271} normal block at 0x000002A75D575FB0, 16 bytes long.
 Data: < cW]&#167;           > F0 63 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A75D575790, 16 bytes long.
 Data: <&#200;cW]&#167;           > C8 63 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A75D56F210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002A75D575B00, 16 bytes long.
 Data: < cW]&#167;           > A0 63 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A75D56F870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002A75D5753D0, 16 bytes long.
 Data: < bW]&#167;           > E8 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A75D5756A0, 16 bytes long.
 Data: <&#192;bW]&#167;           > C0 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A75D575470, 16 bytes long.
 Data: < bW]&#167;           > 98 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A75D575830, 16 bytes long.
 Data: <pbW]&#167;           > 70 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A75D5757E0, 16 bytes long.
 Data: <HbW]&#167;           > 48 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A75D575E70, 16 bytes long.
 Data: < bW]&#167;           > 20 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A75D575A60, 16 bytes long.
 Data: < LW]&#167;           > E0 4C 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A75D574CE0, 40 bytes long.
 Data: <`ZW]&#167;   &#176;~I_&#167;   > 60 5A 57 5D A7 02 00 00 B0 7E 49 5F A7 02 00 00 
{257} normal block at 0x000002A75D5758D0, 16 bytes long.
 Data: < bW]&#167;           > 00 62 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A75D575E20, 16 bytes long.
 Data: <&#216;aW]&#167;           > D8 61 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A75D56FED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002A75D575BA0, 16 bytes long.
 Data: <&#176;aW]&#167;           > B0 61 57 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002A75D5761B0, 992 bytes long.
 Data: < [W]&#167;   &#208; V]&#167;   > A0 5B 57 5D A7 02 00 00 D0 FE 56 5D A7 02 00 00 
{89} normal block at 0x000002A75D56FC30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002A75D570B80, 16 bytes long.
 Data: <&#208;&#212;U]&#167;           > D0 D4 55 5D A7 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002A75D55D4D0, 40 bytes long.
 Data: <  W]&#167;   0 V]&#167;   > 80 0B 57 5D A7 02 00 00 30 FC 56 5D A7 02 00 00 
{64} normal block at 0x000002A75D570540, 16 bytes long.
 Data: <   Q            > 80 EA 18 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A75D570D60, 16 bytes long.
 Data: <@  Q            > 40 E9 18 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A75D570270, 16 bytes long.
 Data: < W Q            > F8 57 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A75D5709A0, 16 bytes long.
 Data: <&#216;W Q            > D8 57 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A75D5705E0, 16 bytes long.
 Data: <P  Q            > 50 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A75D570FE0, 16 bytes long.
 Data: <0  Q            > 30 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A75D5704F0, 16 bytes long.
 Data: <   Q            > E0 02 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002A75D570CC0, 16 bytes long.
 Data: <   Q            > 10 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002A75D5710D0, 16 bytes long.
 Data: <p  Q            > 70 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002A75D570E00, 16 bytes long.
 Data: < &#192; Q            > 18 C0 13 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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