Task 38600496

Name p38_A05_A13_r0_4-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3187_2
Workunit 31555112
Created 9 Apr 2026, 4:05:55 UTC
Sent 9 Apr 2026, 4:06:06 UTC
Report deadline 14 Apr 2026, 4:06:06 UTC
Received 9 Apr 2026, 14:11:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 5 hours 24 min 14 sec
CPU time 5 hours 22 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.03 MB
Peak swap size 5.26 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:22:34 (20392): wrapper (7.9.26016): starting
03:22:34 (20392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A13_0.pdb
QB_A05_A13_0.xml
QB_A05_A13.inpcrd
QB_A05_A13_input.yaml
QB_A05_A13.pdb
QB_A05_A13.prmtop
QB_A05_A13_sys.xml
run.bat
run.sh
03:22:36 (20392): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:22:37 (20392): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProtocolError('Connection aborted.', ConnectionResetError(10054, 'An existing connection was forcibly closed by the remote host', None, 10054, None))': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'E:\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 'E:\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
08:45:10 (20392): C:/Windows/system32/cmd.exe exited; CPU time 19363.484375
08:45:10 (20392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 298405159 bytes.
Dumping objects ->
{3835283} normal block at 0x0000016BCF05BA40, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000016BCF05B9D0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000016BCF05BDC0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x0000016BCF035BC0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000016BCF035B50, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x0000016BD0C972D0, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000016BCF09B9D0, 141 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) : {3835194} normal block at 0x0000016BCF02DC20, 8 bytes long.
 Data: <  ^&#207;k   > 00 00 5E CF 6B 01 00 00 
{3834568} normal block at 0x0000016BCF09B280, 141 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 0x0000016BCF02DF40, 8 bytes long.
 Data: < &#240;&#202;&#208;k   > 90 F0 CA D0 6B 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016BCF021180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016BCF0226F0, 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 0x0000016BCF037380, 16 bytes long.
 Data: <&#248;x &#207;k           > F8 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016BCF036E30, 16 bytes long.
 Data: <&#208;x &#207;k           > D0 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016BCF0301F0, 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 0x0000016BCF037240, 16 bytes long.
 Data: <&#168;x &#207;k           > A8 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016BCF036AC0, 16 bytes long.
 Data: < x &#207;k           > 80 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016BCF036ED0, 16 bytes long.
 Data: <Xx &#207;k           > 58 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016BCF036C50, 16 bytes long.
 Data: <0x &#207;k           > 30 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016BCF035E60, 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 0x0000016BCF036C00, 16 bytes long.
 Data: <&#168;&#244; &#207;k           > A8 F4 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016BCF02FE30, 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 0x0000016BCF036BB0, 16 bytes long.
 Data: < &#244; &#207;k           > 80 F4 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016BCF0371F0, 16 bytes long.
 Data: <X&#244; &#207;k           > 58 F4 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016BCF036F20, 16 bytes long.
 Data: <0&#244; &#207;k           > 30 F4 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016BCF036750, 16 bytes long.
 Data: < &#244; &#207;k           > 08 F4 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016BCF036D40, 16 bytes long.
 Data: <&#224;&#243; &#207;k           > E0 F3 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016BCF037330, 16 bytes long.
 Data: <&#184;&#243; &#207;k           > B8 F3 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016BCF02FF50, 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 0x0000016BCF036A20, 16 bytes long.
 Data: < &#243; &#207;k           > 90 F3 01 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016BCF01F390, 320 bytes long.
 Data: < j &#207;k   P&#255; &#207;k   > 20 6A 03 CF 6B 01 00 00 50 FF 02 CF 6B 01 00 00 
{275} normal block at 0x0000016BCF037560, 16 bytes long.
 Data: < x &#207;k           > 10 78 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016BCF037100, 16 bytes long.
 Data: <&#232;w &#207;k           > E8 77 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016BCF030370, 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 0x0000016BCF037420, 16 bytes long.
 Data: <&#192;w &#207;k           > C0 77 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016BCF030B50, 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 0x0000016BCF036FC0, 16 bytes long.
 Data: < w &#207;k           > 08 77 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016BCF037510, 16 bytes long.
 Data: <&#224;v &#207;k           > E0 76 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016BCF037470, 16 bytes long.
 Data: <&#184;v &#207;k           > B8 76 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016BCF0371A0, 16 bytes long.
 Data: < v &#207;k           > 90 76 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016BCF036980, 16 bytes long.
 Data: <hv &#207;k           > 68 76 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016BCF0368E0, 16 bytes long.
 Data: <@v &#207;k           > 40 76 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016BCF0372E0, 16 bytes long.
 Data: <&#224;Z &#207;k           > E0 5A 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016BCF035AE0, 40 bytes long.
 Data: <&#224;r &#207;k   &#208;r&#201;&#208;k   > E0 72 03 CF 6B 01 00 00 D0 72 C9 D0 6B 01 00 00 
{261} normal block at 0x0000016BCF0367A0, 16 bytes long.
 Data: < v &#207;k           > 20 76 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016BCF0374C0, 16 bytes long.
 Data: <&#248;u &#207;k           > F8 75 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016BCF02FEF0, 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 0x0000016BCF0367F0, 16 bytes long.
 Data: <&#208;u &#207;k           > D0 75 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016BCF0375D0, 992 bytes long.
 Data: <&#240;g &#207;k   &#240;&#254; &#207;k   > F0 67 03 CF 6B 01 00 00 F0 FE 02 CF 6B 01 00 00 
{93} normal block at 0x0000016BCF030850, 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 0x0000016BCF02E0D0, 16 bytes long.
 Data: <&#160;\ &#207;k           > A0 5C 03 CF 6B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016BCF035CA0, 40 bytes long.
 Data: <&#208;&#224; &#207;k   P  &#207;k   > D0 E0 02 CF 6B 01 00 00 50 08 03 CF 6B 01 00 00 
{70} normal block at 0x0000016BCF02E620, 16 bytes long.
 Data: < &#234;&#137;2&#247;           > 80 EA 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016BCF02E080, 16 bytes long.
 Data: <@&#233;&#137;2&#247;           > 40 E9 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016BCF02DEA0, 16 bytes long.
 Data: <&#248;W&#134;2&#247;           > F8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016BCF02E5D0, 16 bytes long.
 Data: <&#216;W&#134;2&#247;           > D8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016BCF02E260, 16 bytes long.
 Data: <P &#134;2&#247;           > 50 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016BCF02DBD0, 16 bytes long.
 Data: <0 &#134;2&#247;           > 30 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016BCF02E120, 16 bytes long.
 Data: <&#224; &#134;2&#247;           > E0 02 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016BCF02E350, 16 bytes long.
 Data: <  &#134;2&#247;           > 10 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016BCF02DDB0, 16 bytes long.
 Data: <p &#134;2&#247;           > 70 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016BCF02E580, 16 bytes long.
 Data: < &#192;&#132;2&#247;           > 18 C0 84 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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