Task 38610447

Name p38_A23_A28_r0_4-QUICO_ATM_OpenFF_p38-3-6-RND8819_1
Workunit 31563334
Created 15 Apr 2026, 9:59:33 UTC
Sent 15 Apr 2026, 9:59:45 UTC
Report deadline 20 Apr 2026, 9:59:45 UTC
Received 16 Apr 2026, 0:42:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630817
Run time 5 hours 53 min 23 sec
CPU time 5 hours 53 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,450.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 746.13 MB
Peak swap size 24.89 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:15:46 (9356): wrapper (7.9.26016): starting
22:15:46 (9356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
22:15:48 (9356): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:15:48 (9356): 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\23\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\23\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
03:41:36 (9356): C:/Windows/system32/cmd.exe exited; CPU time 21203.046875
03:41:36 (9356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 268618587 bytes.
Dumping objects ->
{3835311} normal block at 0x0000028778D41410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000028778D40ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000028778D40E60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000028778D415D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000028778D40DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000028778DEA980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000028778E91660, 180 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) : {3835222} normal block at 0x0000028777087D10, 8 bytes long.
 Data: <  &#245;x&#135;   > 00 00 F5 78 87 02 00 00 
{3834576} normal block at 0x0000028778E90DF0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000028777087CC0, 8 bytes long.
 Data: <&#144;&#135;&#228;x&#135;   > 90 87 E4 78 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000028777090D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028777075A30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000028777092770, 16 bytes long.
 Data: <h3	w&#135;           > 68 33 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028777092400, 16 bytes long.
 Data: <@3	w&#135;           > 40 33 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002877708D380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000028777092B80, 16 bytes long.
 Data: < 3	w&#135;           > 18 33 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028777092B30, 16 bytes long.
 Data: <&#240;2	w&#135;           > F0 32 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028777092360, 16 bytes long.
 Data: <&#200;2	w&#135;           > C8 32 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028777092540, 16 bytes long.
 Data: <&#160;2	w&#135;           > A0 32 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002877708C030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000028777092AE0, 16 bytes long.
 Data: < &#171; w&#135;           > 98 AB 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002877708DE60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000028777092900, 16 bytes long.
 Data: <p&#171; w&#135;           > 70 AB 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000287770921D0, 16 bytes long.
 Data: <H&#171; w&#135;           > 48 AB 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028777092310, 16 bytes long.
 Data: < &#171; w&#135;           > 20 AB 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000287770929A0, 16 bytes long.
 Data: <&#248;&#170; w&#135;           > F8 AA 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028777092040, 16 bytes long.
 Data: <&#208;&#170; w&#135;           > D0 AA 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028777092630, 16 bytes long.
 Data: <&#168;&#170; w&#135;           > A8 AA 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002877708DFE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000287770923B0, 16 bytes long.
 Data: <&#128;&#170; w&#135;           > 80 AA 07 77 87 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002877707AA80, 320 bytes long.
 Data: <&#176;#	w&#135;   &#224;&#223; w&#135;   > B0 23 09 77 87 02 00 00 E0 DF 08 77 87 02 00 00 
{267} normal block at 0x0000028777091D70, 16 bytes long.
 Data: <&#128;2	w&#135;           > 80 32 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000287770922C0, 16 bytes long.
 Data: <X2	w&#135;           > 58 32 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002877708D620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000028777092130, 16 bytes long.
 Data: <02	w&#135;           > 30 32 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002877708D4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000028777092590, 16 bytes long.
 Data: <x1	w&#135;           > 78 31 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028777091DC0, 16 bytes long.
 Data: <P1	w&#135;           > 50 31 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028777092680, 16 bytes long.
 Data: <(1	w&#135;           > 28 31 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028777092A90, 16 bytes long.
 Data: < 1	w&#135;           > 00 31 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028777092270, 16 bytes long.
 Data: <&#216;0	w&#135;           > D8 30 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028777092450, 16 bytes long.
 Data: <&#176;0	w&#135;           > B0 30 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000287770928B0, 16 bytes long.
 Data: <`&#194; w&#135;           > 60 C2 08 77 87 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002877708C260, 40 bytes long.
 Data: <&#176;(	w&#135;   &#128;&#169;&#222;x&#135;   > B0 28 09 77 87 02 00 00 80 A9 DE 78 87 02 00 00 
{253} normal block at 0x00000287770925E0, 16 bytes long.
 Data: <&#144;0	w&#135;           > 90 30 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000028777091FA0, 16 bytes long.
 Data: <h0	w&#135;           > 68 30 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002877708D680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000028777091D20, 16 bytes long.
 Data: <@0	w&#135;           > 40 30 09 77 87 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000028777093040, 992 bytes long.
 Data: <  	w&#135;   &#128;&#214; w&#135;   > 20 1D 09 77 87 02 00 00 80 D6 08 77 87 02 00 00 
{85} normal block at 0x000002877708DD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000028777087C20, 16 bytes long.
 Data: <P&#198; w&#135;           > 50 C6 08 77 87 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002877708C650, 40 bytes long.
 Data: < | w&#135;   @&#221; w&#135;   > 20 7C 08 77 87 02 00 00 40 DD 08 77 87 02 00 00 
{62} normal block at 0x0000028777087540, 16 bytes long.
 Data: <&#128;&#234;p/&#246;           > 80 EA 70 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028777088030, 16 bytes long.
 Data: <@&#233;p/&#246;           > 40 E9 70 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028777087E00, 16 bytes long.
 Data: <&#248;Wm/&#246;           > F8 57 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000287770879F0, 16 bytes long.
 Data: <&#216;Wm/&#246;           > D8 57 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000287770880D0, 16 bytes long.
 Data: <P m/&#246;           > 50 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028777087310, 16 bytes long.
 Data: <0 m/&#246;           > 30 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028777087BD0, 16 bytes long.
 Data: <&#224; m/&#246;           > E0 02 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028777087B80, 16 bytes long.
 Data: <  m/&#246;           > 10 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000028777087B30, 16 bytes long.
 Data: <p m/&#246;           > 70 04 6D 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000287770874A0, 16 bytes long.
 Data: < &#192;k/&#246;           > 18 C0 6B 2F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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