Task 38617154

Name p38_2_A05_A24_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND4032_0
Workunit 31568875
Created 18 Apr 2026, 2:04:19 UTC
Sent 18 Apr 2026, 2:04:31 UTC
Report deadline 23 Apr 2026, 2:04:31 UTC
Received 18 Apr 2026, 13:19:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 5 min 23 sec
CPU time 2 hours 46 min 48 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 732.61 MB
Peak swap size 19.18 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:14:10 (7940): wrapper (7.9.26016): starting
12:14:10 (7940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
12:14:11 (7940): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:14:11 (7940): 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
15:18:50 (7940): C:/Windows/system32/cmd.exe exited; CPU time 10008.421875
15:18:50 (7940): 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: 175118893 bytes.
Dumping objects ->
{3835250} normal block at 0x000001E9C12D7A70, 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 0x000001E9C12D81E0, 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 0x000001E9C12D8250, 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 0x000001E9C12D7A00, 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 0x000001E9BF2A02E0, 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 0x000001E9C1284670, 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 0x000001E9BF29D170, 8 bytes long.
 Data: <  &#135;&#191;&#233;   > 00 00 87 BF E9 01 00 00 
{3833959} normal block at 0x000001E9BF29D5D0, 8 bytes long.
 Data: <`&#235; &#193;&#233;   > 60 EB 19 C1 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E9BF291550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E9BF28ECB0, 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 0x000001E9BF2A54D0, 16 bytes long.
 Data: <(e*&#191;&#233;           > 28 65 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E9BF2A4E90, 16 bytes long.
 Data: < e*&#191;&#233;           > 00 65 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E9BF2A1250, 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 0x000001E9BF2A5D40, 16 bytes long.
 Data: <&#216;d*&#191;&#233;           > D8 64 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E9BF2A57A0, 16 bytes long.
 Data: <&#176;d*&#191;&#233;           > B0 64 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E9BF2A59D0, 16 bytes long.
 Data: < d*&#191;&#233;           > 88 64 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E9BF2A57F0, 16 bytes long.
 Data: <`d*&#191;&#233;           > 60 64 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9BF29FFD0, 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 0x000001E9BF2A4EE0, 16 bytes long.
 Data: <&#216; )&#191;&#233;           > D8 12 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E9BF2A0C50, 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 0x000001E9BF2A5430, 16 bytes long.
 Data: <&#176; )&#191;&#233;           > B0 12 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E9BF2A4E40, 16 bytes long.
 Data: <  )&#191;&#233;           > 88 12 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E9BF2A5D90, 16 bytes long.
 Data: <` )&#191;&#233;           > 60 12 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E9BF2A5AC0, 16 bytes long.
 Data: <8 )&#191;&#233;           > 38 12 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E9BF2A53E0, 16 bytes long.
 Data: <  )&#191;&#233;           > 10 12 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E9BF2A5980, 16 bytes long.
 Data: <&#232; )&#191;&#233;           > E8 11 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E9BF2A1190, 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 0x000001E9BF2A5BB0, 16 bytes long.
 Data: <&#192; )&#191;&#233;           > C0 11 29 BF E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E9BF2911C0, 320 bytes long.
 Data: <&#176;[*&#191;&#233;     *&#191;&#233;   > B0 5B 2A BF E9 01 00 00 90 11 2A BF E9 01 00 00 
{275} normal block at 0x000001E9BF2A52A0, 16 bytes long.
 Data: <@d*&#191;&#233;           > 40 64 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E9BF2A5390, 16 bytes long.
 Data: < d*&#191;&#233;           > 18 64 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E9BF2A0E90, 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 0x000001E9BF2A5570, 16 bytes long.
 Data: <&#240;c*&#191;&#233;           > F0 63 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E9BF2A16D0, 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 0x000001E9BF2A5110, 16 bytes long.
 Data: <8c*&#191;&#233;           > 38 63 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E9BF2A5160, 16 bytes long.
 Data: < c*&#191;&#233;           > 10 63 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E9BF2A5250, 16 bytes long.
 Data: <&#232;b*&#191;&#233;           > E8 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9BF2A5A20, 16 bytes long.
 Data: <&#192;b*&#191;&#233;           > C0 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E9BF2A55C0, 16 bytes long.
 Data: < b*&#191;&#233;           > 98 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E9BF2A4F30, 16 bytes long.
 Data: <pb*&#191;&#233;           > 70 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E9BF2A5480, 16 bytes long.
 Data: <  *&#191;&#233;           > 80 05 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E9BF2A0580, 40 bytes long.
 Data: < T*&#191;&#233;   pF(&#193;&#233;   > 80 54 2A BF E9 01 00 00 70 46 28 C1 E9 01 00 00 
{261} normal block at 0x000001E9BF2A58E0, 16 bytes long.
 Data: <Pb*&#191;&#233;           > 50 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E9BF2A50C0, 16 bytes long.
 Data: <(b*&#191;&#233;           > 28 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9BF2A0AD0, 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 0x000001E9BF2A5340, 16 bytes long.
 Data: < b*&#191;&#233;           > 00 62 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E9BF2A6200, 992 bytes long.
 Data: <@S*&#191;&#233;   &#208; *&#191;&#233;   > 40 53 2A BF E9 01 00 00 D0 0A 2A BF E9 01 00 00 
{93} normal block at 0x000001E9BF2A1010, 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 0x000001E9BF29D260, 16 bytes long.
 Data: <&#208; *&#191;&#233;           > D0 06 2A BF E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E9BF2A06D0, 40 bytes long.
 Data: <`&#210;)&#191;&#233;     *&#191;&#233;   > 60 D2 29 BF E9 01 00 00 10 10 2A BF E9 01 00 00 
{70} normal block at 0x000001E9BF29D580, 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 0x000001E9BF29D800, 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 0x000001E9BF29D530, 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 0x000001E9BF29DA80, 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 0x000001E9BF29DAD0, 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 0x000001E9BF29CFE0, 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 0x000001E9BF29DC60, 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 0x000001E9BF29D0D0, 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 0x000001E9BF29CF40, 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 0x000001E9BF29D990, 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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