Task 38601339

Name BACE_A32_A28_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND2595_1
Workunit 31555897
Created 9 Apr 2026, 12:42:22 UTC
Sent 9 Apr 2026, 12:42:38 UTC
Report deadline 14 Apr 2026, 12:42:38 UTC
Received 9 Apr 2026, 17:36:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 4 hours 52 min 19 sec
CPU time 4 hours 18 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.93 MB
Peak swap size 12.95 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:44:06 (14848): wrapper (7.9.26016): starting
05:44:06 (14848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A28_0.pdb
QB_A32_A28_0.xml
QB_A32_A28.inpcrd
QB_A32_A28_input.yaml
QB_A32_A28.pdb
QB_A32_A28.prmtop
QB_A32_A28_sys.xml
run.bat
run.sh
05:44:08 (14848): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:44:08 (14848): 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\2\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\2\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
10:35:05 (14848): C:/Windows/system32/cmd.exe exited; CPU time 15534.078125
10:35:05 (14848): 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: 219834571 bytes.
Dumping objects ->
{3835316} normal block at 0x000001D522E14F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001D522E15200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001D522E15660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001D522E15580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001D522E15190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001D524BB7D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001D524BCEEC0, 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) : {3835227} normal block at 0x000001D522E0DA10, 8 bytes long.
 Data: <  &#221;"&#213;   > 00 00 DD 22 D5 01 00 00 
{3834576} normal block at 0x000001D524BCEF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001D522E0DBA0, 8 bytes long.
 Data: <@&#216;&#223;"&#213;   > 40 D8 DF 22 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D522E01C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D522DFF870, 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 0x000001D522E15DB0, 16 bytes long.
 Data: <Xj&#225;"&#213;           > 58 6A E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D522E15C70, 16 bytes long.
 Data: <0j&#225;"&#213;           > 30 6A E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D522E11610, 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 0x000001D522E15BD0, 16 bytes long.
 Data: < j&#225;"&#213;           > 08 6A E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D522E15CC0, 16 bytes long.
 Data: <&#224;i&#225;"&#213;           > E0 69 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D522E16620, 16 bytes long.
 Data: <&#184;i&#225;"&#213;           > B8 69 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D522E16580, 16 bytes long.
 Data: < i&#225;"&#213;           > 90 69 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D522E14FD0, 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 0x000001D522E15B30, 16 bytes long.
 Data: <  &#224;"&#213;           > 18 03 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D522E11850, 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 0x000001D522E15D60, 16 bytes long.
 Data: <&#240; &#224;"&#213;           > F0 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D522E163F0, 16 bytes long.
 Data: <&#200; &#224;"&#213;           > C8 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D522E16170, 16 bytes long.
 Data: <&#160; &#224;"&#213;           > A0 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D522E159A0, 16 bytes long.
 Data: <x &#224;"&#213;           > 78 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D522E15810, 16 bytes long.
 Data: <P &#224;"&#213;           > 50 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D522E15900, 16 bytes long.
 Data: <( &#224;"&#213;           > 28 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D522E10F50, 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 0x000001D522E15FE0, 16 bytes long.
 Data: <  &#224;"&#213;           > 00 02 E0 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D522E00200, 320 bytes long.
 Data: <&#224;_&#225;"&#213;   P &#225;"&#213;   > E0 5F E1 22 D5 01 00 00 50 0F E1 22 D5 01 00 00 
{275} normal block at 0x000001D522E16350, 16 bytes long.
 Data: <pi&#225;"&#213;           > 70 69 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D522E16670, 16 bytes long.
 Data: <Hi&#225;"&#213;           > 48 69 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D522E10BF0, 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 0x000001D522E161C0, 16 bytes long.
 Data: < i&#225;"&#213;           > 20 69 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D522E10E90, 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 0x000001D522E16490, 16 bytes long.
 Data: <hh&#225;"&#213;           > 68 68 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D522E15E50, 16 bytes long.
 Data: <@h&#225;"&#213;           > 40 68 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D522E16210, 16 bytes long.
 Data: < h&#225;"&#213;           > 18 68 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D522E159F0, 16 bytes long.
 Data: <&#240;g&#225;"&#213;           > F0 67 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D522E163A0, 16 bytes long.
 Data: <&#200;g&#225;"&#213;           > C8 67 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D522E15950, 16 bytes long.
 Data: <&#160;g&#225;"&#213;           > A0 67 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D522E15860, 16 bytes long.
 Data: <pR&#225;"&#213;           > 70 52 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D522E15270, 40 bytes long.
 Data: <`X&#225;"&#213;    }&#187;$&#213;   > 60 58 E1 22 D5 01 00 00 80 7D BB 24 D5 01 00 00 
{261} normal block at 0x000001D522E166C0, 16 bytes long.
 Data: < g&#225;"&#213;           > 80 67 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D522E15D10, 16 bytes long.
 Data: <Xg&#225;"&#213;           > 58 67 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D522E11130, 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 0x000001D522E15AE0, 16 bytes long.
 Data: <0g&#225;"&#213;           > 30 67 E1 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D522E16730, 992 bytes long.
 Data: <&#224;Z&#225;"&#213;   0 &#225;"&#213;   > E0 5A E1 22 D5 01 00 00 30 11 E1 22 D5 01 00 00 
{93} normal block at 0x000001D522E112B0, 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 0x000001D522E0D010, 16 bytes long.
 Data: <P&#194;&#223;"&#213;           > 50 C2 DF 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D522DFC250, 40 bytes long.
 Data: < &#208;&#224;"&#213;   &#176; &#225;"&#213;   > 10 D0 E0 22 D5 01 00 00 B0 12 E1 22 D5 01 00 00 
{70} normal block at 0x000001D522E0DD30, 16 bytes long.
 Data: < &#234;f&#252;&#247;           > 80 EA 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D522E0D4C0, 16 bytes long.
 Data: <@&#233;f&#252;&#247;           > 40 E9 66 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D522E0D6F0, 16 bytes long.
 Data: <&#248;Wc&#252;&#247;           > F8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D522E0D6A0, 16 bytes long.
 Data: <&#216;Wc&#252;&#247;           > D8 57 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D522E0DD80, 16 bytes long.
 Data: <P c&#252;&#247;           > 50 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D522E0D330, 16 bytes long.
 Data: <0 c&#252;&#247;           > 30 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D522E0D420, 16 bytes long.
 Data: <&#224; c&#252;&#247;           > E0 02 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D522E0D600, 16 bytes long.
 Data: <  c&#252;&#247;           > 10 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D522E0DBF0, 16 bytes long.
 Data: <p c&#252;&#247;           > 70 04 63 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D522E0D880, 16 bytes long.
 Data: < &#192;a&#252;&#247;           > 18 C0 61 FC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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