Task 38623992

Name p38_2_A14_A01_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND4846_0
Workunit 31574516
Created 22 Apr 2026, 7:06:11 UTC
Sent 22 Apr 2026, 7:06:15 UTC
Report deadline 27 Apr 2026, 7:06:15 UTC
Received 22 Apr 2026, 13:29:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 4 hours 31 min 11 sec
CPU time 4 hours 31 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.68 MB
Peak swap size 6.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:04:36 (14408): wrapper (7.9.26016): starting
11:04:36 (14408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
11:04:37 (14408): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:04:37 (14408): 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
15:28:46 (14408): C:/Windows/system32/cmd.exe exited; CPU time 16271.546875
15:28:46 (14408): 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: 290460469 bytes.
Dumping objects ->
{3835260} normal block at 0x0000022E8F827220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000022E8F826CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000022E8F826420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x0000022E8F826EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000022E8F826880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000022E912CBAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000022E912A45A0, 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) : {3835171} normal block at 0x0000022E8F7F6CB0, 8 bytes long.
 Data: <  } .   > 00 00 7D 8F 2E 02 00 00 
{3834557} normal block at 0x0000022E912A3A40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000022E8F7F6F80, 8 bytes long.
 Data: < &#148;=&#145;.   > 90 94 3D 91 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022E8F801AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022E8F7E61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022E8F803700, 16 bytes long.
 Data: <XB  .           > 58 42 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022E8F803660, 16 bytes long.
 Data: <0B  .           > 30 42 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022E8F7FBC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022E8F803610, 16 bytes long.
 Data: < B  .           > 08 42 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022E8F8035C0, 16 bytes long.
 Data: <&#224;A  .           > E0 41 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022E8F8033E0, 16 bytes long.
 Data: <&#184;A  .           > B8 41 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022E8F802DF0, 16 bytes long.
 Data: < A  .           > 90 41 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022E8F7FDAA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022E8F802B70, 16 bytes long.
 Data: <Ha~ .           > 48 61 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022E8F7FC600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022E8F803570, 16 bytes long.
 Data: < a~ .           > 20 61 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022E8F802E90, 16 bytes long.
 Data: <&#248;`~ .           > F8 60 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022E8F803340, 16 bytes long.
 Data: <&#208;`~ .           > D0 60 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022E8F803520, 16 bytes long.
 Data: <&#168;`~ .           > A8 60 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022E8F802F30, 16 bytes long.
 Data: < `~ .           > 80 60 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022E8F8039D0, 16 bytes long.
 Data: <X`~ .           > 58 60 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022E8F7FC360, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000022E8F803AC0, 16 bytes long.
 Data: <0`~ .           > 30 60 7E 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022E8F7E6030, 320 bytes long.
 Data: <&#192;:  .   `&#195;  .   > C0 3A 80 8F 2E 02 00 00 60 C3 7F 8F 2E 02 00 00 
{274} normal block at 0x0000022E8F8032F0, 16 bytes long.
 Data: <pA  .           > 70 41 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022E8F8036B0, 16 bytes long.
 Data: <HA  .           > 48 41 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022E8F7FBDC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022E8F803980, 16 bytes long.
 Data: < A  .           > 20 41 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022E8F7FC5A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022E8F8032A0, 16 bytes long.
 Data: <h@  .           > 68 40 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022E8F803A70, 16 bytes long.
 Data: <@@  .           > 40 40 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022E8F8038E0, 16 bytes long.
 Data: < @  .           > 18 40 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022E8F803930, 16 bytes long.
 Data: <&#240;?  .           > F0 3F 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022E8F803250, 16 bytes long.
 Data: <&#200;?  .           > C8 3F 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022E8F8037F0, 16 bytes long.
 Data: <&#160;?  .           > A0 3F 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022E8F803020, 16 bytes long.
 Data: < &#222;  .           > 90 DE 7F 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022E8F7FDE90, 40 bytes long.
 Data: < 0  .   &#192;&#186;,&#145;.   > 20 30 80 8F 2E 02 00 00 C0 BA 2C 91 2E 02 00 00 
{260} normal block at 0x0000022E8F803A20, 16 bytes long.
 Data: < ?  .           > 80 3F 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022E8F803200, 16 bytes long.
 Data: <X?  .           > 58 3F 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022E8F7FC300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022E8F802F80, 16 bytes long.
 Data: <0?  .           > 30 3F 80 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022E8F803F30, 992 bytes long.
 Data: < /  .    &#195;  .   > 80 2F 80 8F 2E 02 00 00 00 C3 7F 8F 2E 02 00 00 
{92} normal block at 0x0000022E8F7FC2A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022E8F7F6BC0, 16 bytes long.
 Data: <&#224;&#223;  .           > E0 DF 7F 8F 2E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022E8F7FDFE0, 40 bytes long.
 Data: <&#192;k  .   &#160;&#194;  .   > C0 6B 7F 8F 2E 02 00 00 A0 C2 7F 8F 2E 02 00 00 
{69} normal block at 0x0000022E8F7F7890, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022E8F7F6D50, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022E8F7F7020, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022E8F7F7390, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022E8F7F76B0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022E8F7F72F0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022E8F7F77A0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022E8F7F6FD0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022E8F7F6F30, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022E8F7F75C0, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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