Task 38678192

Name test_759-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND5443_0
Workunit 31620023
Created 26 Oct 2026, 16:39:02 UTC
Sent 26 Oct 2026, 16:39:11 UTC
Report deadline 31 Oct 2026, 16:39:11 UTC
Received 27 Oct 2026, 2:11:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609617
Run time 58 min 43 sec
CPU time 58 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,564.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.90 MB
Peak swap size 9.77 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:44:53 (4472): wrapper (7.9.26016): starting
01:44:53 (4472): 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
01:45:04 (4472): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:45:04 (4472): 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\2\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\2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835155} normal block at 0x000001FF15877D20, 8 bytes long.
 Data: <        > 00 00 85 15 FF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001FF174D1C50, 1080 bytes long.
 Data: <\%              > 5C 25 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001FF15880B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:43:39 (10340): wrapper (7.9.26016): starting
03:43:39 (10340): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#143;&#174;&#164;&#175;&#160;&#175;&#170;&#160; &#168;&#171;&#168; &#228;&#160;&#169;&#171; C:\ProgramData\BOINC\slots\2\tmp &#227;&#166;&#165; &#225;&#227;&#233;&#165;&#225;&#226;&#162;&#227;&#165;&#226;.
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
03:53:05 (10340): C:/Windows/system32/cmd.exe exited; CPU time 471.921875
03:53:05 (10340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 4509604 bytes.
Dumping objects ->
{1597} normal block at 0x000001D8F907B480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1586} normal block at 0x000001D8F907B410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x000001D8F907B4F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1564} normal block at 0x000001D8F907AFB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x000001D8F907B2C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1522} normal block at 0x000001D8F9065B90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1511} normal block at 0x000001D8F9065AA0, 180 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) : {1508} normal block at 0x000001D8F9081320, 8 bytes long.
 Data: <        > 00 00 04 F9 D8 01 00 00 
{901} normal block at 0x000001D8F906B9D0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000001D8F9081550, 8 bytes long.
 Data: < 3      > E0 33 08 F9 D8 01 00 00 
{289} normal block at 0x000001D8F9065A10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D8F9081190, 16 bytes long.
 Data: < 2              > E8 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8F9081140, 16 bytes long.
 Data: < 2              > C0 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D8F907C710, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D8F9081050, 16 bytes long.
 Data: < 2              > 98 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D8F9080EC0, 16 bytes long.
 Data: <p2              > 70 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D8F9080DD0, 16 bytes long.
 Data: <H2              > 48 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8F90816E0, 16 bytes long.
 Data: < 2              > 20 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D8F907AF40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D8F9080D80, 16 bytes long.
 Data: <                > 98 C0 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8F907CF50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D8F90812D0, 16 bytes long.
 Data: <p               > 70 C0 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D8F9080C90, 16 bytes long.
 Data: <H               > 48 C0 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8F9080C40, 16 bytes long.
 Data: <                > 20 C0 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D8F9081000, 16 bytes long.
 Data: <                > F8 BF 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D8F90817D0, 16 bytes long.
 Data: <                > D0 BF 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D8F9080F10, 16 bytes long.
 Data: <                > A8 BF 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D8F907CC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D8F9080D30, 16 bytes long.
 Data: <                > 80 BF 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D8F907BF80, 320 bytes long.
 Data: <0       P       > 30 0D 08 F9 D8 01 00 00 50 CC 07 F9 D8 01 00 00 
{268} normal block at 0x000001D8F9080E70, 16 bytes long.
 Data: < 2              > 00 32 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8F9081960, 16 bytes long.
 Data: < 1              > D8 31 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8F907CA70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D8F9081910, 16 bytes long.
 Data: < 1              > B0 31 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8F907D070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D8F9081640, 16 bytes long.
 Data: < 0              > F8 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D8F9081500, 16 bytes long.
 Data: < 0              > D0 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D8F9081A50, 16 bytes long.
 Data: < 0              > A8 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D8F90814B0, 16 bytes long.
 Data: < 0              > 80 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D8F9080CE0, 16 bytes long.
 Data: <X0              > 58 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D8F90810F0, 16 bytes long.
 Data: <00              > 30 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D8F9081410, 16 bytes long.
 Data: <                > 20 B0 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D8F907B020, 40 bytes long.
 Data: <         [      > 10 14 08 F9 D8 01 00 00 90 5B 06 F9 D8 01 00 00 
{254} normal block at 0x000001D8F9081280, 16 bytes long.
 Data: < 0              > 10 30 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D8F9081B40, 16 bytes long.
 Data: < /              > E8 2F 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D8F907C470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D8F90810A0, 16 bytes long.
 Data: < /              > C0 2F 08 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D8F9082FC0, 992 bytes long.
 Data: <        p       > A0 10 08 F9 D8 01 00 00 70 C4 07 F9 D8 01 00 00 
{86} normal block at 0x000001D8F907CE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D8F9076800, 16 bytes long.
 Data: <0               > 30 B3 07 F9 D8 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D8F907B330, 40 bytes long.
 Data: < h              > 00 68 07 F9 D8 01 00 00 90 CE 07 F9 D8 01 00 00 
{63} normal block at 0x000001D8F9076AD0, 16 bytes long.
 Data: <   v            > 80 EA 05 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8F90768F0, 16 bytes long.
 Data: <@  v            > 40 E9 05 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D8F90761C0, 16 bytes long.
 Data: < W v            > F8 57 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D8F9076E40, 16 bytes long.
 Data: < W v            > D8 57 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D8F9076A80, 16 bytes long.
 Data: <P  v            > 50 04 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D8F9076170, 16 bytes long.
 Data: <0  v            > 30 04 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D8F90760D0, 16 bytes long.
 Data: <   v            > E0 02 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D8F9076D00, 16 bytes long.
 Data: <   v            > 10 04 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D8F9077020, 16 bytes long.
 Data: <p  v            > 70 04 02 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D8F9076DF0, 16 bytes long.
 Data: <   v            > 18 C0 00 76 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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