Task 38613401

Name p38_A08_A10_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND2309_1
Workunit 31565869
Created 16 Apr 2026, 19:36:33 UTC
Sent 16 Apr 2026, 19:36:38 UTC
Report deadline 21 Apr 2026, 19:36:38 UTC
Received 17 Apr 2026, 1:10:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 2 hours 38 min 24 sec
CPU time 2 hours 24 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.83 MB
Peak swap size 8.51 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:32:48 (33140): wrapper (7.9.26016): starting
00:32:48 (33140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
00:32:49 (33140): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:32:49 (33140): 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
03:10:38 (33140): C:/Windows/system32/cmd.exe exited; CPU time 8671.390625
03:10:38 (33140): 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: 146086535 bytes.
Dumping objects ->
{3835243} normal block at 0x0000023DF2F099B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000023DF2F096A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000023DF2F09710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x0000023DF2F09DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x0000023DF2F09400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x0000023DF2EA8950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x0000023DF2ECF010, 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) : {3835154} normal block at 0x0000023DF115D4A0, 8 bytes long.
 Data: <   &#241;=   > 00 00 0D F1 3D 02 00 00 
{3834547} normal block at 0x0000023DF2ECE460, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000023DF115DEF0, 8 bytes long.
 Data: <&#176;&#218; &#241;=   > B0 DA 14 F1 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023DF1151090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023DF1151EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023DF11663A0, 16 bytes long.
 Data: <Hk &#241;=           > 48 6B 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023DF1166580, 16 bytes long.
 Data: < k &#241;=           > 20 6B 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DF1161940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023DF1166490, 16 bytes long.
 Data: <&#248;j &#241;=           > F8 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DF1166210, 16 bytes long.
 Data: <&#208;j &#241;=           > D0 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DF1165900, 16 bytes long.
 Data: <&#168;j &#241;=           > A8 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DF11659F0, 16 bytes long.
 Data: < j &#241;=           > 80 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DF11641D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023DF1165BD0, 16 bytes long.
 Data: <H+ &#241;=           > 48 2B 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DF1160EC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023DF11659A0, 16 bytes long.
 Data: < + &#241;=           > 20 2B 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023DF1165860, 16 bytes long.
 Data: <&#248;* &#241;=           > F8 2A 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DF1166120, 16 bytes long.
 Data: <&#208;* &#241;=           > D0 2A 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DF1165E50, 16 bytes long.
 Data: <&#168;* &#241;=           > A8 2A 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DF1166300, 16 bytes long.
 Data: < * &#241;=           > 80 2A 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DF1165E00, 16 bytes long.
 Data: <X* &#241;=           > 58 2A 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DF11616A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023DF1166710, 16 bytes long.
 Data: <0* &#241;=           > 30 2A 15 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DF1152A30, 320 bytes long.
 Data: < g &#241;=   &#160;  &#241;=   > 10 67 16 F1 3D 02 00 00 A0 16 16 F1 3D 02 00 00 
{277} normal block at 0x0000023DF1165D10, 16 bytes long.
 Data: <`j &#241;=           > 60 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DF1166760, 16 bytes long.
 Data: <8j &#241;=           > 38 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023DF1160BC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023DF1166440, 16 bytes long.
 Data: < j &#241;=           > 10 6A 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DF1161400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023DF11661C0, 16 bytes long.
 Data: <Xi &#241;=           > 58 69 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DF1165B80, 16 bytes long.
 Data: <0i &#241;=           > 30 69 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DF1166170, 16 bytes long.
 Data: < i &#241;=           > 08 69 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DF1165950, 16 bytes long.
 Data: <&#224;h &#241;=           > E0 68 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DF11658B0, 16 bytes long.
 Data: <&#184;h &#241;=           > B8 68 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DF1165C70, 16 bytes long.
 Data: < h &#241;=           > 90 68 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DF1165EA0, 16 bytes long.
 Data: <`A &#241;=           > 60 41 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DF1164160, 40 bytes long.
 Data: <&#160;^ &#241;=   P&#137;&#234;&#242;=   > A0 5E 16 F1 3D 02 00 00 50 89 EA F2 3D 02 00 00 
{263} normal block at 0x0000023DF1166530, 16 bytes long.
 Data: <ph &#241;=           > 70 68 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DF11665D0, 16 bytes long.
 Data: <Hh &#241;=           > 48 68 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DF1160E00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023DF1165DB0, 16 bytes long.
 Data: < h &#241;=           > 20 68 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DF1166820, 992 bytes long.
 Data: <&#176;] &#241;=      &#241;=   > B0 5D 16 F1 3D 02 00 00 00 0E 16 F1 3D 02 00 00 
{95} normal block at 0x0000023DF1161760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023DF115DA90, 16 bytes long.
 Data: <PE &#241;=           > 50 45 16 F1 3D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023DF1164550, 40 bytes long.
 Data: < &#218; &#241;=   `  &#241;=   > 90 DA 15 F1 3D 02 00 00 60 17 16 F1 3D 02 00 00 
{72} normal block at 0x0000023DF115DA40, 16 bytes long.
 Data: < &#234;`:&#247;           > 80 EA 60 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023DF115D310, 16 bytes long.
 Data: <@&#233;`:&#247;           > 40 E9 60 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023DF115D2C0, 16 bytes long.
 Data: <&#248;W]:&#247;           > F8 57 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DF115D400, 16 bytes long.
 Data: <&#216;W]:&#247;           > D8 57 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DF115D860, 16 bytes long.
 Data: <P ]:&#247;           > 50 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DF115D7C0, 16 bytes long.
 Data: <0 ]:&#247;           > 30 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DF115E030, 16 bytes long.
 Data: <&#224; ]:&#247;           > E0 02 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DF115D680, 16 bytes long.
 Data: <  ]:&#247;           > 10 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DF115D180, 16 bytes long.
 Data: <p ]:&#247;           > 70 04 5D 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DF115DEA0, 16 bytes long.
 Data: < &#192;[:&#247;           > 18 C0 5B 3A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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