Task 38604990

Name p38_A09_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND1287_0
Workunit 31558984
Created 13 Apr 2026, 9:37:50 UTC
Sent 13 Apr 2026, 9:37:59 UTC
Report deadline 18 Apr 2026, 9:37:59 UTC
Received 13 Apr 2026, 22:32:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 4 hours 5 min 48 sec
CPU time 4 hours 5 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.27 MB
Peak swap size 9.89 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:29:55 (25968): wrapper (7.9.26016): starting
20:29:55 (25968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
20:29:56 (25968): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:56 (25968): 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: Exiting with failure status due to previous errors
00:31:54 (25968): C:/Windows/system32/cmd.exe exited; CPU time 14748.078125
00:31:54 (25968): 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: 225769637 bytes.
Dumping objects ->
{3835531} normal block at 0x000001DCBDB07740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000001DCBDB07EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001DCBDB07E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000001DCBDB08070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000001DCBBE208E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000001DCBDB1A320, 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) : {3835443} normal block at 0x000001DCBBE1D620, 8 bytes long.
 Data: <  7&#188;&#220;   > 00 00 37 BC DC 01 00 00 
{3833967} normal block at 0x000001DCBBE1DB70, 8 bytes long.
 Data: <`@&#183;&#189;&#220;   > 60 40 B7 BD DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DCBBE11530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DCBBE12520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001DCBBE25780, 16 bytes long.
 Data: <Hg&#226;&#187;&#220;           > 48 67 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DCBBE25BE0, 16 bytes long.
 Data: < g&#226;&#187;&#220;           > 20 67 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DCBBE21170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001DCBBE25820, 16 bytes long.
 Data: <&#248;f&#226;&#187;&#220;           > F8 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DCBBE254B0, 16 bytes long.
 Data: <&#208;f&#226;&#187;&#220;           > D0 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCBBE25DC0, 16 bytes long.
 Data: <&#168;f&#226;&#187;&#220;           > A8 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DCBBE25730, 16 bytes long.
 Data: < f&#226;&#187;&#220;           > 80 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCBBE205D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001DCBBE25FF0, 16 bytes long.
 Data: <&#168;&#250;&#224;&#187;&#220;           > A8 FA E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DCBBE20FF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001DCBBE25A00, 16 bytes long.
 Data: < &#250;&#224;&#187;&#220;           > 80 FA E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DCBBE26180, 16 bytes long.
 Data: <X&#250;&#224;&#187;&#220;           > 58 FA E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DCBBE256E0, 16 bytes long.
 Data: <0&#250;&#224;&#187;&#220;           > 30 FA E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DCBBE262C0, 16 bytes long.
 Data: < &#250;&#224;&#187;&#220;           > 08 FA E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DCBBE25500, 16 bytes long.
 Data: <&#224;&#249;&#224;&#187;&#220;           > E0 F9 E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DCBBE257D0, 16 bytes long.
 Data: <&#184;&#249;&#224;&#187;&#220;           > B8 F9 E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DCBBE20DB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001DCBBE26090, 16 bytes long.
 Data: < &#249;&#224;&#187;&#220;           > 90 F9 E0 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCBBE0F990, 320 bytes long.
 Data: < `&#226;&#187;&#220;   &#176; &#226;&#187;&#220;   > 90 60 E2 BB DC 01 00 00 B0 0D E2 BB DC 01 00 00 
{279} normal block at 0x000001DCBBE255F0, 16 bytes long.
 Data: <`f&#226;&#187;&#220;           > 60 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DCBBE26270, 16 bytes long.
 Data: <8f&#226;&#187;&#220;           > 38 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DCBBE21650, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001DCBBE25C30, 16 bytes long.
 Data: < f&#226;&#187;&#220;           > 10 66 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DCBBE217D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001DCBBE25E60, 16 bytes long.
 Data: <Xe&#226;&#187;&#220;           > 58 65 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DCBBE25F00, 16 bytes long.
 Data: <0e&#226;&#187;&#220;           > 30 65 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DCBBE255A0, 16 bytes long.
 Data: < e&#226;&#187;&#220;           > 08 65 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCBBE25FA0, 16 bytes long.
 Data: <&#224;d&#226;&#187;&#220;           > E0 64 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DCBBE260E0, 16 bytes long.
 Data: <&#184;d&#226;&#187;&#220;           > B8 64 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCBBE25910, 16 bytes long.
 Data: < d&#226;&#187;&#220;           > 90 64 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCBBE26040, 16 bytes long.
 Data: <` &#226;&#187;&#220;           > 60 05 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DCBBE20560, 40 bytes long.
 Data: <@`&#226;&#187;&#220;    &#163;&#177;&#189;&#220;   > 40 60 E2 BB DC 01 00 00 20 A3 B1 BD DC 01 00 00 
{265} normal block at 0x000001DCBBE261D0, 16 bytes long.
 Data: <pd&#226;&#187;&#220;           > 70 64 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DCBBE25690, 16 bytes long.
 Data: <Hd&#226;&#187;&#220;           > 48 64 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DCBBE20B70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001DCBBE25F50, 16 bytes long.
 Data: < d&#226;&#187;&#220;           > 20 64 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DCBBE26420, 992 bytes long.
 Data: <P_&#226;&#187;&#220;   p &#226;&#187;&#220;   > 50 5F E2 BB DC 01 00 00 70 0B E2 BB DC 01 00 00 
{97} normal block at 0x000001DCBBE20B10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001DCBBE1D5D0, 16 bytes long.
 Data: <0 &#226;&#187;&#220;           > 30 03 E2 BB DC 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001DCBBE20330, 40 bytes long.
 Data: <&#208;&#213;&#225;&#187;&#220;     &#226;&#187;&#220;   > D0 D5 E1 BB DC 01 00 00 10 0B E2 BB DC 01 00 00 
{74} normal block at 0x000001DCBBE1D990, 16 bytes long.
 Data: < &#234;1x&#246;           > 80 EA 31 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DCBBE1DCB0, 16 bytes long.
 Data: <@&#233;1x&#246;           > 40 E9 31 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DCBBE1DC60, 16 bytes long.
 Data: <&#248;W.x&#246;           > F8 57 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DCBBE1DA30, 16 bytes long.
 Data: <&#216;W.x&#246;           > D8 57 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DCBBE1DC10, 16 bytes long.
 Data: <P .x&#246;           > 50 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DCBBE1D4E0, 16 bytes long.
 Data: <0 .x&#246;           > 30 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DCBBE1D3A0, 16 bytes long.
 Data: <&#224; .x&#246;           > E0 02 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCBBE1D9E0, 16 bytes long.
 Data: <  .x&#246;           > 10 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCBBE1DD50, 16 bytes long.
 Data: <p .x&#246;           > 70 04 2E 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCBBE1DD00, 16 bytes long.
 Data: < &#192;,x&#246;           > 18 C0 2C 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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