Task 38602133

Name p38_A25_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND3494_2
Workunit 31556069
Created 9 Apr 2026, 21:47:01 UTC
Sent 9 Apr 2026, 21:47:09 UTC
Report deadline 14 Apr 2026, 21:47:09 UTC
Received 10 Apr 2026, 1:49:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 4 hours 2 min 41 sec
CPU time 4 hours 5 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.14 MB
Peak swap size 9.88 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:49:51 (9160): wrapper (7.9.26016): starting
16:49:51 (9160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
16:49:52 (9160): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:52 (9160): 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 'D:\BOINCData\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 'D:\BOINCData\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
20:46:16 (9160): C:/Windows/system32/cmd.exe exited; CPU time 14701.625000
20:46:16 (9160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 196005363 bytes.
Dumping objects ->
{3835219} normal block at 0x000001D04F624730, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000001D05145F1D0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000001D05145F8F0, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000001D05145EE70, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000001D05145ED50, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000001D04F624340, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000001D05142E0B0, 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) : {3835130} normal block at 0x000001D04F61DAF0, 8 bytes long.
 Data: <  &#171;O&#208;   > 00 00 AB 4F D0 01 00 00 
{3834534} normal block at 0x000001D05142E630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D04F61D690, 8 bytes long.
 Data: < 3GQ&#208;   > 00 33 47 51 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D04F6121A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D04F60E9D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D04F625900, 16 bytes long.
 Data: <8bbO&#208;           > 38 62 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D04F625180, 16 bytes long.
 Data: < bbO&#208;           > 10 62 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D04F620960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D04F625D60, 16 bytes long.
 Data: <&#232;abO&#208;           > E8 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D04F625090, 16 bytes long.
 Data: <&#192;abO&#208;           > C0 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D04F625C70, 16 bytes long.
 Data: < abO&#208;           > 98 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D04F625A90, 16 bytes long.
 Data: <pabO&#208;           > 70 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D04F6249D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D04F625E50, 16 bytes long.
 Data: <&#232; aO&#208;           > E8 13 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D04F620480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D04F6251D0, 16 bytes long.
 Data: <&#192; aO&#208;           > C0 13 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D04F625310, 16 bytes long.
 Data: <  aO&#208;           > 98 13 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D04F625DB0, 16 bytes long.
 Data: <p aO&#208;           > 70 13 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D04F625400, 16 bytes long.
 Data: <H aO&#208;           > 48 13 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D04F625590, 16 bytes long.
 Data: <  aO&#208;           > 20 13 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D04F625630, 16 bytes long.
 Data: <&#248; aO&#208;           > F8 12 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D04F620A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D04F6259F0, 16 bytes long.
 Data: <&#208; aO&#208;           > D0 12 61 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D04F6112D0, 320 bytes long.
 Data: <&#240;YbO&#208;     bO&#208;   > F0 59 62 4F D0 01 00 00 80 0A 62 4F D0 01 00 00 
{274} normal block at 0x000001D04F625E00, 16 bytes long.
 Data: <PabO&#208;           > 50 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D04F6254A0, 16 bytes long.
 Data: <(abO&#208;           > 28 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D04F620F00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D04F625040, 16 bytes long.
 Data: < abO&#208;           > 00 61 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D04F621020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D04F625770, 16 bytes long.
 Data: <H`bO&#208;           > 48 60 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D04F6252C0, 16 bytes long.
 Data: < `bO&#208;           > 20 60 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D04F6257C0, 16 bytes long.
 Data: <&#248;_bO&#208;           > F8 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D04F6259A0, 16 bytes long.
 Data: <&#208;_bO&#208;           > D0 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D04F625810, 16 bytes long.
 Data: <&#168;_bO&#208;           > A8 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D04F625860, 16 bytes long.
 Data: < _bO&#208;           > 80 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D04F625540, 16 bytes long.
 Data: <&#160;GbO&#208;           > A0 47 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D04F6247A0, 40 bytes long.
 Data: <@UbO&#208;   @CbO&#208;   > 40 55 62 4F D0 01 00 00 40 43 62 4F D0 01 00 00 
{260} normal block at 0x000001D04F625130, 16 bytes long.
 Data: <`_bO&#208;           > 60 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D04F625C20, 16 bytes long.
 Data: <8_bO&#208;           > 38 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D04F621320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D04F625BD0, 16 bytes long.
 Data: < _bO&#208;           > 10 5F 62 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D04F625F10, 992 bytes long.
 Data: <&#208;[bO&#208;     bO&#208;   > D0 5B 62 4F D0 01 00 00 20 13 62 4F D0 01 00 00 
{92} normal block at 0x000001D04F6212C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D04F61D910, 16 bytes long.
 Data: <&#192;&#252;`O&#208;           > C0 FC 60 4F D0 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D04F60FCC0, 40 bytes long.
 Data: < &#217;aO&#208;   &#192; bO&#208;   > 10 D9 61 4F D0 01 00 00 C0 12 62 4F D0 01 00 00 
{69} normal block at 0x000001D04F61D730, 16 bytes long.
 Data: < &#234;&#159;&#224;&#247;           > 80 EA 9F E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D04F61D230, 16 bytes long.
 Data: <@&#233;&#159;&#224;&#247;           > 40 E9 9F E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D04F61CDD0, 16 bytes long.
 Data: <&#248;W&#156;&#224;&#247;           > F8 57 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D04F61CD30, 16 bytes long.
 Data: <&#216;W&#156;&#224;&#247;           > D8 57 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D04F61CC90, 16 bytes long.
 Data: <P &#156;&#224;&#247;           > 50 04 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D04F61CEC0, 16 bytes long.
 Data: <0 &#156;&#224;&#247;           > 30 04 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D04F61CC40, 16 bytes long.
 Data: <&#224; &#156;&#224;&#247;           > E0 02 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D04F61CE20, 16 bytes long.
 Data: <  &#156;&#224;&#247;           > 10 04 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D04F61D5F0, 16 bytes long.
 Data: <p &#156;&#224;&#247;           > 70 04 9C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D04F61D870, 16 bytes long.
 Data: < &#192;&#154;&#224;&#247;           > 18 C0 9A E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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