Task 38668165

Name test_768-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND2803_0
Workunit 31610719
Created 25 Oct 2026, 10:51:56 UTC
Sent 25 Oct 2026, 10:52:04 UTC
Report deadline 30 Oct 2026, 10:52:04 UTC
Received 25 Oct 2026, 11:28:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649780
Run time 35 min 28 sec
CPU time 33 min 55 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,999.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 798.87 MB
Peak swap size 9.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:53:28 (19300): wrapper (7.9.26016): starting
06:53:28 (19300): 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
06:53:29 (19300): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:53:29 (19300): 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\3\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\3\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
07:28:02 (19300): C:/Windows/system32/cmd.exe exited; CPU time 2034.984375
07:28:02 (19300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 31507257 bytes.
Dumping objects ->
{3835479} normal block at 0x0000025CAF584A00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000025CAF584990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835457} normal block at 0x0000025CAF584920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835446} normal block at 0x0000025CAF5848B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x0000025CAF584760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835404} normal block at 0x0000025CB1267EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835393} normal block at 0x0000025CB127E670, 102 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) : {3835390} normal block at 0x0000025CAF57F420, 8 bytes long.
 Data: <  R&#175;\   > 00 00 52 AF 5C 02 00 00 
{3834663} normal block at 0x0000025CB127E5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025CAF57FD80, 8 bytes long.
 Data: <@&#222;V&#175;\   > 40 DE 56 AF 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025CAF580D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025CAF576430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025CAF586340, 16 bytes long.
 Data: < TX&#175;\           > 88 54 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025CAF586200, 16 bytes long.
 Data: <`TX&#175;\           > 60 54 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CAF57E480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025CAF585A80, 16 bytes long.
 Data: <8TX&#175;\           > 38 54 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CAF5857B0, 16 bytes long.
 Data: < TX&#175;\           > 10 54 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025CAF586520, 16 bytes long.
 Data: <&#232;SX&#175;\           > E8 53 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025CAF585AD0, 16 bytes long.
 Data: <&#192;SX&#175;\           > C0 53 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025CAF584CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025CAF5863E0, 16 bytes long.
 Data: <&#168; W&#175;\           > A8 8D 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025CAF57E420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025CAF586020, 16 bytes long.
 Data: <  W&#175;\           > 80 8D 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025CAF585620, 16 bytes long.
 Data: <X W&#175;\           > 58 8D 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025CAF5856C0, 16 bytes long.
 Data: <0 W&#175;\           > 30 8D 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025CAF586110, 16 bytes long.
 Data: <  W&#175;\           > 08 8D 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025CAF5858A0, 16 bytes long.
 Data: <&#224;&#140;W&#175;\           > E0 8C 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CAF5864D0, 16 bytes long.
 Data: <&#184;&#140;W&#175;\           > B8 8C 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025CAF57EF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025CAF585F80, 16 bytes long.
 Data: < &#140;W&#175;\           > 90 8C 57 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025CAF578C90, 320 bytes long.
 Data: < _X&#175;\   `&#239;W&#175;\   > 80 5F 58 AF 5C 02 00 00 60 EF 57 AF 5C 02 00 00 
{272} normal block at 0x0000025CAF585CB0, 16 bytes long.
 Data: <&#160;SX&#175;\           > A0 53 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025CAF585710, 16 bytes long.
 Data: <xSX&#175;\           > 78 53 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025CAF57E3C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025CAF5862F0, 16 bytes long.
 Data: <PSX&#175;\           > 50 53 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025CAF57EEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025CAF585760, 16 bytes long.
 Data: < RX&#175;\           > 98 52 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025CAF585F30, 16 bytes long.
 Data: <pRX&#175;\           > 70 52 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025CAF586430, 16 bytes long.
 Data: <HRX&#175;\           > 48 52 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025CAF585FD0, 16 bytes long.
 Data: < RX&#175;\           > 20 52 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025CAF57F880, 16 bytes long.
 Data: <&#248;QX&#175;\           > F8 51 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025CAF57F3D0, 16 bytes long.
 Data: <&#208;QX&#175;\           > D0 51 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025CAF57F6A0, 16 bytes long.
 Data: <&#240;FX&#175;\           > F0 46 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025CAF5846F0, 40 bytes long.
 Data: <&#160;&#246;W&#175;\   &#192;~&&#177;\   > A0 F6 57 AF 5C 02 00 00 C0 7E 26 B1 5C 02 00 00 
{258} normal block at 0x0000025CAF57F380, 16 bytes long.
 Data: <&#176;QX&#175;\           > B0 51 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025CAF57F650, 16 bytes long.
 Data: < QX&#175;\           > 88 51 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025CAF57ED20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025CAF57F330, 16 bytes long.
 Data: <`QX&#175;\           > 60 51 58 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025CAF585160, 992 bytes long.
 Data: <0&#243;W&#175;\    &#237;W&#175;\   > 30 F3 57 AF 5C 02 00 00 20 ED 57 AF 5C 02 00 00 
{90} normal block at 0x0000025CAF57E9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025CAF57F560, 16 bytes long.
 Data: <&#176;&#197;V&#175;\           > B0 C5 56 AF 5C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025CAF56C5B0, 40 bytes long.
 Data: <`&#245;W&#175;\   &#192;&#233;W&#175;\   > 60 F5 57 AF 5C 02 00 00 C0 E9 57 AF 5C 02 00 00 
{67} normal block at 0x0000025CAF57FAB0, 16 bytes long.
 Data: < &#234;&#238;&#173;&#246;           > 80 EA EE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025CAF57F510, 16 bytes long.
 Data: <@&#233;&#238;&#173;&#246;           > 40 E9 EE AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025CAF57F970, 16 bytes long.
 Data: <&#248;W&#235;&#173;&#246;           > F8 57 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025CAF5800A0, 16 bytes long.
 Data: <&#216;W&#235;&#173;&#246;           > D8 57 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025CAF57FB50, 16 bytes long.
 Data: <P &#235;&#173;&#246;           > 50 04 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025CAF57F4C0, 16 bytes long.
 Data: <0 &#235;&#173;&#246;           > 30 04 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025CAF57FE70, 16 bytes long.
 Data: <&#224; &#235;&#173;&#246;           > E0 02 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025CAF57FA10, 16 bytes long.
 Data: <  &#235;&#173;&#246;           > 10 04 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025CAF57F9C0, 16 bytes long.
 Data: <p &#235;&#173;&#246;           > 70 04 EB AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025CAF57FEC0, 16 bytes long.
 Data: < &#192;&#233;&#173;&#246;           > 18 C0 E9 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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