Task 38636213

Name p38_3_A12_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND2099_0
Workunit 31584496
Created 29 Apr 2026, 1:06:56 UTC
Sent 29 Apr 2026, 1:07:09 UTC
Report deadline 4 May 2026, 1:07:09 UTC
Received 30 Apr 2026, 8:37:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 10 hours 56 min 27 sec
CPU time 9 hours 18 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.02 MB
Peak swap size 8.38 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:42:19 (38804): wrapper (7.9.26016): starting
17:42:19 (38804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
17:42:20 (38804): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:42:20 (38804): 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\5\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\5\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
04:36:34 (38804): C:/Windows/system32/cmd.exe exited; CPU time 33484.171875
04:36:34 (38804): 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: 683221851 bytes.
Dumping objects ->
{3835430} normal block at 0x000002AB7DCFCAB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002AB7C0F47A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000002AB7C0F4CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000002AB7C0F4C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000002AB7C0F4650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000002AB7DD466C0, 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) : {3835342} normal block at 0x000002AB7C0ED980, 8 bytes long.
 Data: <   |&#171;   > 00 00 07 7C AB 02 00 00 
{3833959} normal block at 0x000002AB7C0ED0C0, 8 bytes long.
 Data: <p&#214; |&#171;   > 70 D6 0D 7C AB 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AB7C0E0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AB7C0E2210, 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 0x000002AB7C0F5650, 16 bytes long.
 Data: <&#216;d |&#171;           > D8 64 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AB7C0F5240, 16 bytes long.
 Data: <&#176;d |&#171;           > B0 64 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AB7C0F0AE0, 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 0x000002AB7C0F5600, 16 bytes long.
 Data: < d |&#171;           > 88 64 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AB7C0F53D0, 16 bytes long.
 Data: <`d |&#171;           > 60 64 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AB7C0F5E20, 16 bytes long.
 Data: <8d |&#171;           > 38 64 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AB7C0F5830, 16 bytes long.
 Data: < d |&#171;           > 10 64 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AB7C0F4810, 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 0x000002AB7C0F5790, 16 bytes long.
 Data: <&#168;  |&#171;           > A8 06 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AB7C0F10E0, 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 0x000002AB7C0F6140, 16 bytes long.
 Data: <   |&#171;           > 80 06 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AB7C0F5970, 16 bytes long.
 Data: <X  |&#171;           > 58 06 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AB7C0F5E70, 16 bytes long.
 Data: <0  |&#171;           > 30 06 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AB7C0F60F0, 16 bytes long.
 Data: <   |&#171;           > 08 06 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AB7C0F60A0, 16 bytes long.
 Data: <&#224;  |&#171;           > E0 05 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AB7C0F5BF0, 16 bytes long.
 Data: <&#184;  |&#171;           > B8 05 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB7C0F0840, 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 0x000002AB7C0F5DD0, 16 bytes long.
 Data: <   |&#171;           > 90 05 0E 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AB7C0E0590, 320 bytes long.
 Data: <&#208;] |&#171;   @  |&#171;   > D0 5D 0F 7C AB 02 00 00 40 08 0F 7C AB 02 00 00 
{275} normal block at 0x000002AB7C0F5740, 16 bytes long.
 Data: <&#240;c |&#171;           > F0 63 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AB7C0F5470, 16 bytes long.
 Data: <&#200;c |&#171;           > C8 63 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB7C0F0D20, 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 0x000002AB7C0F58D0, 16 bytes long.
 Data: <&#160;c |&#171;           > A0 63 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AB7C0F0E40, 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 0x000002AB7C0F5380, 16 bytes long.
 Data: <&#232;b |&#171;           > E8 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AB7C0F57E0, 16 bytes long.
 Data: <&#192;b |&#171;           > C0 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AB7C0F5CE0, 16 bytes long.
 Data: < b |&#171;           > 98 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AB7C0F6000, 16 bytes long.
 Data: <pb |&#171;           > 70 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AB7C0F56F0, 16 bytes long.
 Data: <Hb |&#171;           > 48 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AB7C0F5F10, 16 bytes long.
 Data: < b |&#171;           > 20 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AB7C0F55B0, 16 bytes long.
 Data: <&#208;I |&#171;           > D0 49 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AB7C0F49D0, 40 bytes long.
 Data: <&#176;U |&#171;   &#192;f&#212;}&#171;   > B0 55 0F 7C AB 02 00 00 C0 66 D4 7D AB 02 00 00 
{261} normal block at 0x000002AB7C0F51F0, 16 bytes long.
 Data: < b |&#171;           > 00 62 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AB7C0F6050, 16 bytes long.
 Data: <&#216;a |&#171;           > D8 61 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AB7C0F09C0, 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 0x000002AB7C0F5880, 16 bytes long.
 Data: <&#176;a |&#171;           > B0 61 0F 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AB7C0F61B0, 992 bytes long.
 Data: < X |&#171;   &#192;	 |&#171;   > 80 58 0F 7C AB 02 00 00 C0 09 0F 7C AB 02 00 00 
{93} normal block at 0x000002AB7C0F0DE0, 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 0x000002AB7C0EDC50, 16 bytes long.
 Data: <`&#228; |&#171;           > 60 E4 0D 7C AB 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AB7C0DE460, 40 bytes long.
 Data: <P&#220; |&#171;   &#224;  |&#171;   > 50 DC 0E 7C AB 02 00 00 E0 0D 0F 7C AB 02 00 00 
{70} normal block at 0x000002AB7C0ED4D0, 16 bytes long.
 Data: < &#234;:0&#247;           > 80 EA 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AB7C0ED5C0, 16 bytes long.
 Data: <@&#233;:0&#247;           > 40 E9 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AB7C0ECEE0, 16 bytes long.
 Data: <&#248;W70&#247;           > F8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AB7C0EDC00, 16 bytes long.
 Data: <&#216;W70&#247;           > D8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AB7C0ED430, 16 bytes long.
 Data: <P 70&#247;           > 50 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AB7C0ED660, 16 bytes long.
 Data: <0 70&#247;           > 30 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AB7C0ECF80, 16 bytes long.
 Data: <&#224; 70&#247;           > E0 02 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AB7C0ED9D0, 16 bytes long.
 Data: <  70&#247;           > 10 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AB7C0ED610, 16 bytes long.
 Data: <p 70&#247;           > 70 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AB7C0ED7F0, 16 bytes long.
 Data: < &#192;50&#247;           > 18 C0 35 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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