Task 38622914

Name p38_A30_A33_r0_1-QUICO_ATM_OpenFF_p38-4-6-RND2157_0
Workunit 31573602
Created 21 Apr 2026, 1:36:56 UTC
Sent 21 Apr 2026, 1:37:02 UTC
Report deadline 26 Apr 2026, 1:37:02 UTC
Received 21 Apr 2026, 7:55:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 16 min 43 sec
CPU time 5 hours 38 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.52 MB
Peak swap size 13.00 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:38:05 (6040): wrapper (7.9.26016): starting
18:38:05 (6040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
18:38:07 (6040): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:38:07 (6040): 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\1\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\1\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
00:53:55 (6040): C:/Windows/system32/cmd.exe exited; CPU time 20322.734375
00:53:55 (6040): 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: 299803951 bytes.
Dumping objects ->
{3835316} normal block at 0x0000022706DF60D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000022706DF6060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000022706DF5EA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000022706DF5E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000022706DF5DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000022708BF8A40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000022708C0F920, 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) : {3835227} normal block at 0x0000022706DEE9D0, 8 bytes long.
 Data: <  &#218; '   > 00 00 DA 06 27 02 00 00 
{3834576} normal block at 0x0000022708C0FBE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000022706DEE5C0, 8 bytes long.
 Data: <@&#216;&#221; '   > 40 D8 DD 06 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022706DE2040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022706DE3240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022706DF68A0, 16 bytes long.
 Data: <&#184;x&#223; '           > B8 78 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022706DF6850, 16 bytes long.
 Data: < x&#223; '           > 90 78 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022706DF1CC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022706DF6EE0, 16 bytes long.
 Data: <hx&#223; '           > 68 78 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022706DF72F0, 16 bytes long.
 Data: <@x&#223; '           > 40 78 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022706DF67B0, 16 bytes long.
 Data: < x&#223; '           > 18 78 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022706DF6E40, 16 bytes long.
 Data: <&#240;w&#223; '           > F0 77 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022706DF61B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022706DF74D0, 16 bytes long.
 Data: <h8&#222; '           > 68 38 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022706DF1F60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022706DF6DA0, 16 bytes long.
 Data: <@8&#222; '           > 40 38 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022706DF70C0, 16 bytes long.
 Data: < 8&#222; '           > 18 38 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022706DF6800, 16 bytes long.
 Data: <&#240;7&#222; '           > F0 37 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022706DF7070, 16 bytes long.
 Data: <&#200;7&#222; '           > C8 37 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022706DF6A30, 16 bytes long.
 Data: <&#160;7&#222; '           > A0 37 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022706DF7480, 16 bytes long.
 Data: <x7&#222; '           > 78 37 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022706DF1F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000022706DF72A0, 16 bytes long.
 Data: <P7&#222; '           > 50 37 DE 06 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022706DE3750, 320 bytes long.
 Data: <&#160;r&#223; '     &#223; '   > A0 72 DF 06 27 02 00 00 00 1F DF 06 27 02 00 00 
{275} normal block at 0x0000022706DF6A80, 16 bytes long.
 Data: <&#208;w&#223; '           > D0 77 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022706DF7250, 16 bytes long.
 Data: <&#168;w&#223; '           > A8 77 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022706DF1D80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022706DF6C10, 16 bytes long.
 Data: < w&#223; '           > 80 77 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022706DF2260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022706DF66C0, 16 bytes long.
 Data: <&#200;v&#223; '           > C8 76 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022706DF6670, 16 bytes long.
 Data: <&#160;v&#223; '           > A0 76 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022706DF7020, 16 bytes long.
 Data: <xv&#223; '           > 78 76 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022706DF6C60, 16 bytes long.
 Data: <Pv&#223; '           > 50 76 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022706DF6FD0, 16 bytes long.
 Data: <(v&#223; '           > 28 76 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022706DF6D00, 16 bytes long.
 Data: < v&#223; '           > 00 76 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022706DF6760, 16 bytes long.
 Data: <@a&#223; '           > 40 61 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022706DF6140, 40 bytes long.
 Data: <`g&#223; '   @&#138;&#191; '   > 60 67 DF 06 27 02 00 00 40 8A BF 08 27 02 00 00 
{261} normal block at 0x0000022706DF6B70, 16 bytes long.
 Data: <&#224;u&#223; '           > E0 75 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022706DF6620, 16 bytes long.
 Data: <&#184;u&#223; '           > B8 75 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022706DF2560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022706DF6710, 16 bytes long.
 Data: < u&#223; '           > 90 75 DF 06 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022706DF7590, 992 bytes long.
 Data: < g&#223; '   `%&#223; '   > 10 67 DF 06 27 02 00 00 60 25 DF 06 27 02 00 00 
{93} normal block at 0x0000022706DF2920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022706DEEDE0, 16 bytes long.
 Data: < &#212;&#221; '           > 10 D4 DD 06 27 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022706DDD410, 40 bytes long.
 Data: <&#224;&#237;&#222; '    )&#223; '   > E0 ED DE 06 27 02 00 00 20 29 DF 06 27 02 00 00 
{70} normal block at 0x0000022706DEE610, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022706DEE980, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022706DEE6B0, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022706DEED40, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022706DEE020, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022706DEE930, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022706DEE7A0, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022706DEEBB0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022706DEE7F0, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022706DEE8E0, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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