Task 38621282

Name p38_2_A19_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND5426_0
Workunit 31572170
Created 20 Apr 2026, 8:47:53 UTC
Sent 20 Apr 2026, 8:48:01 UTC
Report deadline 25 Apr 2026, 8:48:01 UTC
Received 20 Apr 2026, 11:54:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 3 min 36 sec
CPU time 2 hours 44 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.93 MB
Peak swap size 19.14 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:50:46 (38968): wrapper (7.9.26016): starting
10:50:46 (38968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
10:50:47 (38968): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:47 (38968): 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
13:53:38 (38968): C:/Windows/system32/cmd.exe exited; CPU time 9868.156250
13:53:38 (38968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 176034195 bytes.
Dumping objects ->
{3835250} normal block at 0x000001C8D783CDF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001C8D783CF40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001C8D783C990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001C8D783CED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001C8D58D0620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001C8D7885620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000001C8D58CD100, 8 bytes long.
 Data: <  &#235;&#213;&#200;   > 00 00 EB D5 C8 01 00 00 
{3833959} normal block at 0x000001C8D58CE000, 8 bytes long.
 Data: <&#208;1&#142;&#215;&#200;   > D0 31 8E D7 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C8D58C10A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C8D58C1AC0, 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 0x000001C8D58D5CC0, 16 bytes long.
 Data: < g &#213;&#200;           > 88 67 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C8D58D6350, 16 bytes long.
 Data: <`g &#213;&#200;           > 60 67 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C8D58D1210, 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 0x000001C8D58D60D0, 16 bytes long.
 Data: <8g &#213;&#200;           > 38 67 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C8D58D62B0, 16 bytes long.
 Data: < g &#213;&#200;           > 10 67 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C8D58D5B80, 16 bytes long.
 Data: <&#232;f &#213;&#200;           > E8 66 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C8D58D5B30, 16 bytes long.
 Data: <&#192;f &#213;&#200;           > C0 66 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C8D58D05B0, 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 0x000001C8D58D5EF0, 16 bytes long.
 Data: <&#200;&#241;&#139;&#213;&#200;           > C8 F1 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8D58D11B0, 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 0x000001C8D58D58B0, 16 bytes long.
 Data: <&#160;&#241;&#139;&#213;&#200;           > A0 F1 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C8D58D5AE0, 16 bytes long.
 Data: <x&#241;&#139;&#213;&#200;           > 78 F1 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C8D58D5E00, 16 bytes long.
 Data: <P&#241;&#139;&#213;&#200;           > 50 F1 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C8D58D59F0, 16 bytes long.
 Data: <(&#241;&#139;&#213;&#200;           > 28 F1 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C8D58D5950, 16 bytes long.
 Data: < &#241;&#139;&#213;&#200;           > 00 F1 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8D58D5810, 16 bytes long.
 Data: <&#216;&#240;&#139;&#213;&#200;           > D8 F0 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C8D58D0D90, 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 0x000001C8D58D6030, 16 bytes long.
 Data: <&#176;&#240;&#139;&#213;&#200;           > B0 F0 8B D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C8D58BF0B0, 320 bytes long.
 Data: <0` &#213;&#200;      &#213;&#200;   > 30 60 8D D5 C8 01 00 00 90 0D 8D D5 C8 01 00 00 
{275} normal block at 0x000001C8D58D5C70, 16 bytes long.
 Data: <&#160;f &#213;&#200;           > A0 66 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8D58D5A40, 16 bytes long.
 Data: <xf &#213;&#200;           > 78 66 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C8D58D0CD0, 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 0x000001C8D58D5770, 16 bytes long.
 Data: <Pf &#213;&#200;           > 50 66 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C8D58D12D0, 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 0x000001C8D58D6170, 16 bytes long.
 Data: < e &#213;&#200;           > 98 65 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C8D58D57C0, 16 bytes long.
 Data: <pe &#213;&#200;           > 70 65 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C8D58D5630, 16 bytes long.
 Data: <He &#213;&#200;           > 48 65 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C8D58D5720, 16 bytes long.
 Data: < e &#213;&#200;           > 20 65 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C8D58D5900, 16 bytes long.
 Data: <&#248;d &#213;&#200;           > F8 64 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C8D58D59A0, 16 bytes long.
 Data: <&#208;d &#213;&#200;           > D0 64 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8D58D5D10, 16 bytes long.
 Data: <P  &#213;&#200;           > 50 08 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C8D58D0850, 40 bytes long.
 Data: < ] &#213;&#200;    V &#215;&#200;   > 10 5D 8D D5 C8 01 00 00 20 56 88 D7 C8 01 00 00 
{261} normal block at 0x000001C8D58D5540, 16 bytes long.
 Data: <&#176;d &#213;&#200;           > B0 64 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C8D58D5BD0, 16 bytes long.
 Data: < d &#213;&#200;           > 88 64 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C8D58D1930, 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 0x000001C8D58D6300, 16 bytes long.
 Data: <`d &#213;&#200;           > 60 64 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C8D58D6460, 992 bytes long.
 Data: < c &#213;&#200;   0  &#213;&#200;   > 00 63 8D D5 C8 01 00 00 30 19 8D D5 C8 01 00 00 
{93} normal block at 0x000001C8D58D0D30, 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 0x000001C8D58CDA10, 16 bytes long.
 Data: <   &#213;&#200;           > 90 06 8D D5 C8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C8D58D0690, 40 bytes long.
 Data: < &#218;&#140;&#213;&#200;   0  &#213;&#200;   > 10 DA 8C D5 C8 01 00 00 30 0D 8D D5 C8 01 00 00 
{70} normal block at 0x000001C8D58CD3D0, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C8D58CDF10, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C8D58CDEC0, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C8D58CD1A0, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C8D58CD470, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C8D58CD9C0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C8D58CDB50, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C8D58CDC40, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C8D58CD970, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C8D58CDE70, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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