Task 38621875

Name p38_A08_A01_r0_2-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND1977_0
Workunit 31572716
Created 20 Apr 2026, 11:56:55 UTC
Sent 20 Apr 2026, 11:56:59 UTC
Report deadline 25 Apr 2026, 11:56:59 UTC
Received 20 Apr 2026, 16:06:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 34 min 2 sec
CPU time 3 hours 34 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.62 MB
Peak swap size 5.40 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:08:21 (15176): wrapper (7.9.26016): starting
06:08:21 (15176): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A01_0.pdb
QB_A08_A01_0.xml
QB_A08_A01.inpcrd
QB_A08_A01_input.yaml
QB_A08_A01.pdb
QB_A08_A01.prmtop
QB_A08_A01_sys.xml
run.bat
run.sh
06:08:22 (15176): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:08:22 (15176): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:41:12 (15176): C:/Windows/system32/cmd.exe exited; CPU time 12842.781250
09:41:12 (15176): 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: 244500521 bytes.
Dumping objects ->
{3835315} normal block at 0x000001AD1E8CA100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001AD1E8A55B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001AD1E8A5690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x000001AD1E8A5540, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001AD1E8A54D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x000001AD20407660, 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) : {3835227} normal block at 0x000001AD1E89E000, 8 bytes long.
 Data: <  &#192; &#173;   > 00 00 C0 1E AD 01 00 00 
{3833963} normal block at 0x000001AD1E89D830, 8 bytes long.
 Data: < KI &#173;   > 80 4B 49 20 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001AD1E891640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AD1E892500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001AD1E8A62F0, 16 bytes long.
 Data: < n&#138; &#173;           > 08 6E 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AD1E8A6750, 16 bytes long.
 Data: <&#224;m&#138; &#173;           > E0 6D 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AD1E89FA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001AD1E8A63E0, 16 bytes long.
 Data: <&#184;m&#138; &#173;           > B8 6D 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AD1E8A6340, 16 bytes long.
 Data: < m&#138; &#173;           > 90 6D 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AD1E8A5F80, 16 bytes long.
 Data: <hm&#138; &#173;           > 68 6D 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AD1E8A6070, 16 bytes long.
 Data: <@m&#138; &#173;           > 40 6D 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AD1E8A5770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001AD1E8A62A0, 16 bytes long.
 Data: <&#184; &#137; &#173;           > B8 00 89 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AD1E89F9E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001AD1E8A6520, 16 bytes long.
 Data: <  &#137; &#173;           > 90 00 89 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AD1E8A5BC0, 16 bytes long.
 Data: <h &#137; &#173;           > 68 00 89 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AD1E8A5D00, 16 bytes long.
 Data: <@ &#137; &#173;           > 40 00 89 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AD1E8A5CB0, 16 bytes long.
 Data: <  &#137; &#173;           > 18 00 89 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AD1E8A6700, 16 bytes long.
 Data: <&#240;&#255;  &#173;           > F0 FF 88 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AD1E8A5B70, 16 bytes long.
 Data: <&#200;&#255;  &#173;           > C8 FF 88 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AD1E8A06A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001AD1E8A6390, 16 bytes long.
 Data: <&#160;&#255;  &#173;           > A0 FF 88 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AD1E88FFA0, 320 bytes long.
 Data: < c&#138; &#173;   &#160; &#138; &#173;   > 90 63 8A 1E AD 01 00 00 A0 06 8A 1E AD 01 00 00 
{277} normal block at 0x000001AD1E8A5F30, 16 bytes long.
 Data: < m&#138; &#173;           > 20 6D 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AD1E8A65C0, 16 bytes long.
 Data: <&#248;l&#138; &#173;           > F8 6C 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AD1E89FDA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001AD1E8A69D0, 16 bytes long.
 Data: <&#208;l&#138; &#173;           > D0 6C 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AD1E8A03A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001AD1E8A5B20, 16 bytes long.
 Data: < l&#138; &#173;           > 18 6C 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AD1E8A66B0, 16 bytes long.
 Data: <&#240;k&#138; &#173;           > F0 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AD1E8A6890, 16 bytes long.
 Data: <&#200;k&#138; &#173;           > C8 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AD1E8A6610, 16 bytes long.
 Data: <&#160;k&#138; &#173;           > A0 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AD1E8A5FD0, 16 bytes long.
 Data: <xk&#138; &#173;           > 78 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AD1E8A5C60, 16 bytes long.
 Data: <Pk&#138; &#173;           > 50 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AD1E8A6930, 16 bytes long.
 Data: < W&#138; &#173;           > 00 57 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AD1E8A5700, 40 bytes long.
 Data: <0i&#138; &#173;   `v@ &#173;   > 30 69 8A 1E AD 01 00 00 60 76 40 20 AD 01 00 00 
{263} normal block at 0x000001AD1E8A68E0, 16 bytes long.
 Data: <0k&#138; &#173;           > 30 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AD1E8A5E40, 16 bytes long.
 Data: < k&#138; &#173;           > 08 6B 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AD1E8A0280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001AD1E8A6840, 16 bytes long.
 Data: <&#224;j&#138; &#173;           > E0 6A 8A 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AD1E8A6AE0, 992 bytes long.
 Data: <@h&#138; &#173;     &#138; &#173;   > 40 68 8A 1E AD 01 00 00 80 02 8A 1E AD 01 00 00 
{95} normal block at 0x000001AD1E8A04C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001AD1E89D6A0, 16 bytes long.
 Data: <&#240;&#244;  &#173;           > F0 F4 88 1E AD 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001AD1E88F4F0, 40 bytes long.
 Data: <&#160;&#214;&#137; &#173;   &#192; &#138; &#173;   > A0 D6 89 1E AD 01 00 00 C0 04 8A 1E AD 01 00 00 
{72} normal block at 0x000001AD1E89E460, 16 bytes long.
 Data: < &#234; J&#247;           > 80 EA 0C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AD1E89E410, 16 bytes long.
 Data: <@&#233; J&#247;           > 40 E9 0C 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AD1E89D790, 16 bytes long.
 Data: <&#248;W	J&#247;           > F8 57 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AD1E89DF60, 16 bytes long.
 Data: <&#216;W	J&#247;           > D8 57 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AD1E89DCE0, 16 bytes long.
 Data: <P 	J&#247;           > 50 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AD1E89E230, 16 bytes long.
 Data: <0 	J&#247;           > 30 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AD1E89E050, 16 bytes long.
 Data: <&#224; 	J&#247;           > E0 02 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AD1E89E0F0, 16 bytes long.
 Data: <  	J&#247;           > 10 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AD1E89E2D0, 16 bytes long.
 Data: <p 	J&#247;           > 70 04 09 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AD1E89DEC0, 16 bytes long.
 Data: < &#192; J&#247;           > 18 C0 07 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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