Task 38625525

Name p38_A29_A01_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND4099_0
Workunit 31575723
Created 23 Apr 2026, 18:58:55 UTC
Sent 23 Apr 2026, 18:58:57 UTC
Report deadline 28 Apr 2026, 18:58:57 UTC
Received 24 Apr 2026, 0:56:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651854
Run time 5 hours 56 min 19 sec
CPU time 5 hours 55 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.42 MB
Peak swap size 6.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:00:21 (4988): wrapper (7.9.26016): starting
21:00:21 (4988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
21:00:23 (4988): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:00:23 (4988): 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
02:55:38 (4988): C:/Windows/system32/cmd.exe exited; CPU time 21351.562500
02:55:38 (4988): 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: 275439917 bytes.
Dumping objects ->
{3835364} normal block at 0x00000236D2D2C7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x00000236D10F4D20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x00000236D10F52D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x00000236D10F51F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x00000236D10F5180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x00000236D2D791F0, 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) : {3835276} normal block at 0x00000236D10EDEB0, 8 bytes long.
 Data: <  g&#209;6   > 00 00 67 D1 36 02 00 00 
{3833961} normal block at 0x00000236D10ED9B0, 8 bytes long.
 Data: <&#240;&#216; &#209;6   > F0 D8 0D D1 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000236D10E21F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000236D10DEDF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000236D10F5D30, 16 bytes long.
 Data: <&#200;j &#209;6           > C8 6A 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000236D10F64B0, 16 bytes long.
 Data: <&#160;j &#209;6           > A0 6A 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000236D10EF4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000236D10F5920, 16 bytes long.
 Data: <xj &#209;6           > 78 6A 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000236D10F58D0, 16 bytes long.
 Data: <Pj &#209;6           > 50 6A 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000236D10F6280, 16 bytes long.
 Data: <(j &#209;6           > 28 6A 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000236D10F5EC0, 16 bytes long.
 Data: < j &#209;6           > 00 6A 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000236D10F4D90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000236D10F5F60, 16 bytes long.
 Data: <H  &#209;6           > 48 02 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000236D10EFC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000236D10F5E70, 16 bytes long.
 Data: <   &#209;6           > 20 02 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000236D10F5CE0, 16 bytes long.
 Data: <&#248;  &#209;6           > F8 01 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000236D10F5E20, 16 bytes long.
 Data: <&#208;  &#209;6           > D0 01 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000236D10F6690, 16 bytes long.
 Data: <&#168;  &#209;6           > A8 01 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000236D10F5A60, 16 bytes long.
 Data: <   &#209;6           > 80 01 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000236D10F65F0, 16 bytes long.
 Data: <X  &#209;6           > 58 01 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000236D10EF3F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000236D10F66E0, 16 bytes long.
 Data: <0  &#209;6           > 30 01 0E D1 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000236D10E0130, 320 bytes long.
 Data: <&#224;f &#209;6   &#240;&#243; &#209;6   > E0 66 0F D1 36 02 00 00 F0 F3 0E D1 36 02 00 00 
{276} normal block at 0x00000236D10F5880, 16 bytes long.
 Data: <&#224;i &#209;6           > E0 69 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000236D10F5FB0, 16 bytes long.
 Data: <&#184;i &#209;6           > B8 69 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000236D10EF570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000236D10F6140, 16 bytes long.
 Data: < i &#209;6           > 90 69 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000236D10EFDB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000236D10F5C90, 16 bytes long.
 Data: <&#216;h &#209;6           > D8 68 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000236D10F6230, 16 bytes long.
 Data: <&#176;h &#209;6           > B0 68 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000236D10F57E0, 16 bytes long.
 Data: < h &#209;6           > 88 68 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000236D10F65A0, 16 bytes long.
 Data: <`h &#209;6           > 60 68 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000236D10F5C40, 16 bytes long.
 Data: <8h &#209;6           > 38 68 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000236D10F5F10, 16 bytes long.
 Data: < h &#209;6           > 10 68 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000236D10F60F0, 16 bytes long.
 Data: <&#208;K &#209;6           > D0 4B 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000236D10F4BD0, 40 bytes long.
 Data: <&#240;` &#209;6   &#240;&#145;&#215;&#210;6   > F0 60 0F D1 36 02 00 00 F0 91 D7 D2 36 02 00 00 
{262} normal block at 0x00000236D10F61E0, 16 bytes long.
 Data: <&#240;g &#209;6           > F0 67 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000236D10F5830, 16 bytes long.
 Data: <&#200;g &#209;6           > C8 67 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000236D10EFAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000236D10F6550, 16 bytes long.
 Data: <&#160;g &#209;6           > A0 67 0F D1 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000236D10F67A0, 992 bytes long.
 Data: <Pe &#209;6   &#176;&#250; &#209;6   > 50 65 0F D1 36 02 00 00 B0 FA 0E D1 36 02 00 00 
{94} normal block at 0x00000236D10EFED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000236D10EDE60, 16 bytes long.
 Data: <0&#195; &#209;6           > 30 C3 0D D1 36 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000236D10DC330, 40 bytes long.
 Data: <`&#222; &#209;6   &#208;&#254; &#209;6   > 60 DE 0E D1 36 02 00 00 D0 FE 0E D1 36 02 00 00 
{71} normal block at 0x00000236D10ED460, 16 bytes long.
 Data: < &#234; 8&#246;           > 80 EA 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000236D10ED7D0, 16 bytes long.
 Data: <@&#233; 8&#246;           > 40 E9 08 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000236D10ED2D0, 16 bytes long.
 Data: <&#248;W 8&#246;           > F8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000236D10EDCD0, 16 bytes long.
 Data: <&#216;W 8&#246;           > D8 57 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000236D10ED410, 16 bytes long.
 Data: <P  8&#246;           > 50 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000236D10EDAA0, 16 bytes long.
 Data: <0  8&#246;           > 30 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000236D10ED820, 16 bytes long.
 Data: <&#224;  8&#246;           > E0 02 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000236D10ED280, 16 bytes long.
 Data: <   8&#246;           > 10 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000236D10ED1E0, 16 bytes long.
 Data: <p  8&#246;           > 70 04 05 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000236D10ED140, 16 bytes long.
 Data: < &#192; 8&#246;           > 18 C0 03 38 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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