Task 38609781

Name p38_A13_A31_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND5847_0
Workunit 31562783
Created 15 Apr 2026, 2:54:18 UTC
Sent 15 Apr 2026, 2:54:24 UTC
Report deadline 20 Apr 2026, 2:54:24 UTC
Received 15 Apr 2026, 7:01:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 4 hours 7 min 24 sec
CPU time 4 hours 7 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 669.40 MB
Peak swap size 6.72 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:55:37 (47108): wrapper (7.9.26016): starting
22:55:37 (47108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
22:55:38 (47108): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:55:38 (47108): 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
03:01:18 (47108): C:/Windows/system32/cmd.exe exited; CPU time 14847.046875
03:01:18 (47108): 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: 249610967 bytes.
Dumping objects ->
{3835463} normal block at 0x000001DAEF8F7CD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x000001DAEF8F80C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001DAEF8F7B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835430} normal block at 0x000001DAEF8F7FE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000001DAEF8F7A30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835388} normal block at 0x000001DAF15DBFB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x000001DAF15EFE00, 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) : {3835374} normal block at 0x000001DAEF8EF3C0, 8 bytes long.
 Data: <  &#214;&#239;&#218;   > 00 00 D6 EF DA 01 00 00 
{3834652} normal block at 0x000001DAF15F0010, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001DAEF8EF370, 8 bytes long.
 Data: <P&#219; &#239;&#218;   > 50 DB 8D EF DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DAEF8E2210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DAEF8E33A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DAEF8F7260, 16 bytes long.
 Data: <xx &#239;&#218;           > 78 78 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DAEF8F69A0, 16 bytes long.
 Data: <Px &#239;&#218;           > 50 78 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DAEF8F0860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DAEF8F6CC0, 16 bytes long.
 Data: <(x &#239;&#218;           > 28 78 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DAEF8F7210, 16 bytes long.
 Data: < x &#239;&#218;           > 00 78 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DAEF8F73F0, 16 bytes long.
 Data: <&#216;w &#239;&#218;           > D8 77 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DAEF8F6630, 16 bytes long.
 Data: <&#176;w &#239;&#218;           > B0 77 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DAEF8F7E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DAEF8F6A90, 16 bytes long.
 Data: <  &#142;&#239;&#218;           > 98 05 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DAEF8F1160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DAEF8F6950, 16 bytes long.
 Data: <p &#142;&#239;&#218;           > 70 05 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DAEF8F71C0, 16 bytes long.
 Data: <H &#142;&#239;&#218;           > 48 05 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DAEF8F6900, 16 bytes long.
 Data: <  &#142;&#239;&#218;           > 20 05 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DAEF8F6C20, 16 bytes long.
 Data: <&#248; &#142;&#239;&#218;           > F8 04 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DAEF8F7030, 16 bytes long.
 Data: <&#208; &#142;&#239;&#218;           > D0 04 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DAEF8F73A0, 16 bytes long.
 Data: <&#168; &#142;&#239;&#218;           > A8 04 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DAEF8F0800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001DAEF8F7170, 16 bytes long.
 Data: <  &#142;&#239;&#218;           > 80 04 8E EF DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DAEF8E0480, 320 bytes long.
 Data: <pq &#239;&#218;      &#239;&#218;   > 70 71 8F EF DA 01 00 00 00 08 8F EF DA 01 00 00 
{274} normal block at 0x000001DAEF8F68B0, 16 bytes long.
 Data: < w &#239;&#218;           > 90 77 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DAEF8F6860, 16 bytes long.
 Data: <hw &#239;&#218;           > 68 77 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DAEF8F1460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DAEF8F6810, 16 bytes long.
 Data: <@w &#239;&#218;           > 40 77 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DAEF8F16A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DAEF8F7120, 16 bytes long.
 Data: < v &#239;&#218;           > 88 76 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DAEF8F67C0, 16 bytes long.
 Data: <`v &#239;&#218;           > 60 76 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DAEF8F6C70, 16 bytes long.
 Data: <8v &#239;&#218;           > 38 76 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DAEF8F70D0, 16 bytes long.
 Data: < v &#239;&#218;           > 10 76 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DAEF8F69F0, 16 bytes long.
 Data: <&#232;u &#239;&#218;           > E8 75 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DAEF8F6770, 16 bytes long.
 Data: <&#192;u &#239;&#218;           > C0 75 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DAEF8F6F90, 16 bytes long.
 Data: <&#176;&#214; &#239;&#218;           > B0 D6 8D EF DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DAEF8DD6B0, 40 bytes long.
 Data: < o &#239;&#218;   &#176;&#191;]&#241;&#218;   > 90 6F 8F EF DA 01 00 00 B0 BF 5D F1 DA 01 00 00 
{260} normal block at 0x000001DAEF8F6BD0, 16 bytes long.
 Data: <&#160;u &#239;&#218;           > A0 75 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DAEF8F6B30, 16 bytes long.
 Data: <xu &#239;&#218;           > 78 75 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DAEF8F1400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DAEF8F7490, 16 bytes long.
 Data: <Pu &#239;&#218;           > 50 75 8F EF DA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DAEF8F7550, 992 bytes long.
 Data: < t &#239;&#218;      &#239;&#218;   > 90 74 8F EF DA 01 00 00 00 14 8F EF DA 01 00 00 
{92} normal block at 0x000001DAEF8F13A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DAEF8EE970, 16 bytes long.
 Data: < &#224; &#239;&#218;           > 80 E0 8D EF DA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DAEF8DE080, 40 bytes long.
 Data: <p&#233;&#142;&#239;&#218;   &#160;  &#239;&#218;   > 70 E9 8E EF DA 01 00 00 A0 13 8F EF DA 01 00 00 
{69} normal block at 0x000001DAEF8EE7E0, 16 bytes long.
 Data: < &#234;&#207;`&#247;           > 80 EA CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DAEF8EE790, 16 bytes long.
 Data: <@&#233;&#207;`&#247;           > 40 E9 CF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DAEF8EF230, 16 bytes long.
 Data: <&#248;W&#204;`&#247;           > F8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DAEF8EE600, 16 bytes long.
 Data: <&#216;W&#204;`&#247;           > D8 57 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DAEF8EEB00, 16 bytes long.
 Data: <P &#204;`&#247;           > 50 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DAEF8EE740, 16 bytes long.
 Data: <0 &#204;`&#247;           > 30 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DAEF8EEEC0, 16 bytes long.
 Data: <&#224; &#204;`&#247;           > E0 02 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DAEF8EE650, 16 bytes long.
 Data: <  &#204;`&#247;           > 10 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DAEF8EEDD0, 16 bytes long.
 Data: <p &#204;`&#247;           > 70 04 CC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DAEF8EEAB0, 16 bytes long.
 Data: < &#192;&#202;`&#247;           > 18 C0 CA 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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