Task 38644383

Name p38_3_A08_A20_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8125_0
Workunit 31590008
Created 8 May 2026, 14:23:31 UTC
Sent 8 May 2026, 14:23:32 UTC
Report deadline 13 May 2026, 14:23:32 UTC
Received 8 May 2026, 17:45:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 20 min 54 sec
CPU time 3 hours 20 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.22 MB
Peak swap size 8.51 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:24:42 (50708): wrapper (7.9.26016): starting
23:24:42 (50708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
23:24:43 (50708): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:24:43 (50708): 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
02:43:38 (50708): C:/Windows/system32/cmd.exe exited; CPU time 12054.890625
02:43:38 (50708): 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: 354729077 bytes.
Dumping objects ->
{3835599} normal block at 0x00000169C8C9CF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x00000169C6D04E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x00000169C6D051F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x00000169C6D04F50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000169C6D04EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x00000169C8CE84C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x00000169C8CFE3A0, 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) : {3835510} normal block at 0x00000169C6CFDFE0, 8 bytes long.
 Data: <  &#202;&#198;i   > 00 00 CA C6 69 01 00 00 
{3834778} normal block at 0x00000169C8CFE9D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x00000169C6CFDD10, 8 bytes long.
 Data: <&#192;I&#212;&#200;i   > C0 49 D4 C8 69 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000169C6CF0CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000169C6CF1BB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000169C6D059A0, 16 bytes long.
 Data: < l&#208;&#198;i           > 88 6C D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000169C6D06800, 16 bytes long.
 Data: <`l&#208;&#198;i           > 60 6C D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000169C6CFFC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000169C6D06210, 16 bytes long.
 Data: <8l&#208;&#198;i           > 38 6C D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000169C6D067B0, 16 bytes long.
 Data: < l&#208;&#198;i           > 10 6C D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000169C6D06760, 16 bytes long.
 Data: < k&#208;&#198;i           > E8 6B D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000169C6D06710, 16 bytes long.
 Data: <&#192;k&#208;&#198;i           > C0 6B D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000169C6D052D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000169C6D05BD0, 16 bytes long.
 Data: <( &#206;&#198;i           > 28 F5 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000169C6CFF880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000169C6D066C0, 16 bytes long.
 Data: <  &#206;&#198;i           > 00 F5 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000169C6D068F0, 16 bytes long.
 Data: <&#216; &#206;&#198;i           > D8 F4 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000169C6D05EF0, 16 bytes long.
 Data: <&#176; &#206;&#198;i           > B0 F4 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000169C6D06490, 16 bytes long.
 Data: <  &#206;&#198;i           > 88 F4 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000169C6D061C0, 16 bytes long.
 Data: <` &#206;&#198;i           > 60 F4 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000169C6D06440, 16 bytes long.
 Data: <8 &#206;&#198;i           > 38 F4 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000169C6CFF9A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000169C6D06350, 16 bytes long.
 Data: <  &#206;&#198;i           > 10 F4 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000169C6CEF410, 320 bytes long.
 Data: <Pc&#208;&#198;i     &#207;&#198;i   > 50 63 D0 C6 69 01 00 00 A0 F9 CF C6 69 01 00 00 
{278} normal block at 0x00000169C6D05D60, 16 bytes long.
 Data: < k&#208;&#198;i           > A0 6B D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000169C6D06670, 16 bytes long.
 Data: <xk&#208;&#198;i           > 78 6B D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000169C6D00180, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000169C6D05FE0, 16 bytes long.
 Data: <Pk&#208;&#198;i           > 50 6B D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000169C6CFFEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000169C6D06170, 16 bytes long.
 Data: < j&#208;&#198;i           > 98 6A D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000169C6D068A0, 16 bytes long.
 Data: <pj&#208;&#198;i           > 70 6A D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000169C6D06850, 16 bytes long.
 Data: <Hj&#208;&#198;i           > 48 6A D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000169C6D06120, 16 bytes long.
 Data: < j&#208;&#198;i           > 20 6A D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000169C6D060D0, 16 bytes long.
 Data: < i&#208;&#198;i           > F8 69 D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000169C6D06300, 16 bytes long.
 Data: <&#208;i&#208;&#198;i           > D0 69 D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000169C6D05F40, 16 bytes long.
 Data: < P&#208;&#198;i           > A0 50 D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000169C6D050A0, 40 bytes long.
 Data: <@_&#208;&#198;i   &#192; &#206;&#200;i   > 40 5F D0 C6 69 01 00 00 C0 84 CE C8 69 01 00 00 
{264} normal block at 0x00000169C6D062B0, 16 bytes long.
 Data: <&#176;i&#208;&#198;i           > B0 69 D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000169C6D063F0, 16 bytes long.
 Data: < i&#208;&#198;i           > 88 69 D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000169C6CFFFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000169C6D064E0, 16 bytes long.
 Data: <`i&#208;&#198;i           > 60 69 D0 C6 69 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000169C6D06960, 992 bytes long.
 Data: < d&#208;&#198;i     &#207;&#198;i   > E0 64 D0 C6 69 01 00 00 A0 FF CF C6 69 01 00 00 
{96} normal block at 0x00000169C6CFF820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000169C6CFDEA0, 16 bytes long.
 Data: < &#213;&#206;&#198;i           > A0 D5 CE C6 69 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000169C6CED5A0, 40 bytes long.
 Data: < &#222;&#207;&#198;i     &#207;&#198;i   > A0 DE CF C6 69 01 00 00 20 F8 CF C6 69 01 00 00 
{71} normal block at 0x00000169C6CFE120, 16 bytes long.
 Data: <   &#166;            > 80 EA 9A A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000169C6CFDC20, 16 bytes long.
 Data: <@  &#166;            > 40 E9 9A A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000169C6CFE1C0, 16 bytes long.
 Data: < W &#166;            > F8 57 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000169C6CFE300, 16 bytes long.
 Data: <&#216;W &#166;            > D8 57 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000169C6CFDB80, 16 bytes long.
 Data: <P  &#166;            > 50 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000169C6CFDE00, 16 bytes long.
 Data: <0  &#166;            > 30 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000169C6CFD590, 16 bytes long.
 Data: <   &#166;            > E0 02 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000169C6CFD5E0, 16 bytes long.
 Data: <   &#166;            > 10 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000169C6CFD540, 16 bytes long.
 Data: <p  &#166;            > 70 04 97 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000169C6CFDF40, 16 bytes long.
 Data: < &#192; &#166;            > 18 C0 95 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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