Task 38625536

Name p38_2_A15_A03_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND4970_0
Workunit 31575732
Created 23 Apr 2026, 19:13:31 UTC
Sent 23 Apr 2026, 19:13:35 UTC
Report deadline 28 Apr 2026, 19:13:35 UTC
Received 24 Apr 2026, 6:56:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 35 min 43 sec
CPU time 2 hours 35 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.36 MB
Peak swap size 6.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:22:12 (29232): wrapper (7.9.26016): starting
06:22:12 (29232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
06:22:13 (29232): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:22:13 (29232): 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\3\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\3\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
08:56:03 (29232): C:/Windows/system32/cmd.exe exited; CPU time 9343.703125
08:56:03 (29232): 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: 149603527 bytes.
Dumping objects ->
{3835225} normal block at 0x0000024AD0964FB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000024AD0964AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000024AD0964610, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x0000024AD0964B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000024ACEBF4EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x0000024AD08DA880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000024ACEC4EE50, 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) : {3835136} normal block at 0x0000024ACEBEDFD0, 8 bytes long.
 Data: <  &#185;&#206;J   > 00 00 B9 CE 4A 02 00 00 
{3834539} normal block at 0x0000024ACEC4E3C0, 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 0x0000024ACEBEE700, 8 bytes long.
 Data: <09&#150;&#208;J   > 30 39 96 D0 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024ACEBE14A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024ACEBE2BA0, 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 0x0000024ACEBF70B0, 16 bytes long.
 Data: <H &#191;&#206;J           > 48 13 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024ACEBF7150, 16 bytes long.
 Data: <  &#191;&#206;J           > 20 13 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024ACEBF1F40, 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 0x0000024ACEBF6840, 16 bytes long.
 Data: <&#248; &#191;&#206;J           > F8 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024ACEBF6A70, 16 bytes long.
 Data: <&#208; &#191;&#206;J           > D0 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024ACEBF67F0, 16 bytes long.
 Data: <&#168; &#191;&#206;J           > A8 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024ACEBF72E0, 16 bytes long.
 Data: <  &#191;&#206;J           > 80 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024ACEBF4F20, 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 0x0000024ACEBF6A20, 16 bytes long.
 Data: <X&#199;&#189;&#206;J           > 58 C7 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024ACEBF1E80, 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 0x0000024ACEBF6CF0, 16 bytes long.
 Data: <0&#199;&#189;&#206;J           > 30 C7 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024ACEBF6E30, 16 bytes long.
 Data: < &#199;&#189;&#206;J           > 08 C7 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024ACEBF69D0, 16 bytes long.
 Data: <&#224;&#198;&#189;&#206;J           > E0 C6 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024ACEBF7240, 16 bytes long.
 Data: <&#184;&#198;&#189;&#206;J           > B8 C6 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024ACEBF7600, 16 bytes long.
 Data: < &#198;&#189;&#206;J           > 90 C6 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024ACEBF6CA0, 16 bytes long.
 Data: <h&#198;&#189;&#206;J           > 68 C6 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024ACEBF1640, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000024ACEBF7330, 16 bytes long.
 Data: <@&#198;&#189;&#206;J           > 40 C6 BD CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024ACEBDC640, 320 bytes long.
 Data: <0s&#191;&#206;J   @ &#191;&#206;J   > 30 73 BF CE 4A 02 00 00 40 16 BF CE 4A 02 00 00 
{274} normal block at 0x0000024ACEBF7010, 16 bytes long.
 Data: <` &#191;&#206;J           > 60 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024ACEBF67A0, 16 bytes long.
 Data: <8 &#191;&#206;J           > 38 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024ACEBF1C40, 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 0x0000024ACEBF6F20, 16 bytes long.
 Data: <  &#191;&#206;J           > 10 12 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024ACEBF1E20, 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 0x0000024ACEBF6980, 16 bytes long.
 Data: <X &#191;&#206;J           > 58 11 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024ACEBF6B60, 16 bytes long.
 Data: <0 &#191;&#206;J           > 30 11 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024ACEBF75B0, 16 bytes long.
 Data: <  &#191;&#206;J           > 08 11 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024ACEBF6B10, 16 bytes long.
 Data: <&#224; &#191;&#206;J           > E0 10 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024ACEBF6D90, 16 bytes long.
 Data: <&#184; &#191;&#206;J           > B8 10 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024ACEBF73D0, 16 bytes long.
 Data: <  &#191;&#206;J           > 90 10 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024ACEBF6C50, 16 bytes long.
 Data: <&#192;Q&#191;&#206;J           > C0 51 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024ACEBF51C0, 40 bytes long.
 Data: <Pl&#191;&#206;J    &#168; &#208;J   > 50 6C BF CE 4A 02 00 00 80 A8 8D D0 4A 02 00 00 
{260} normal block at 0x0000024ACEBF7560, 16 bytes long.
 Data: <p &#191;&#206;J           > 70 10 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024ACEBF7060, 16 bytes long.
 Data: <H &#191;&#206;J           > 48 10 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024ACEBF20C0, 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 0x0000024ACEBF6930, 16 bytes long.
 Data: <  &#191;&#206;J           > 20 10 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024ACEBF1020, 992 bytes long.
 Data: <0i&#191;&#206;J   &#192; &#191;&#206;J   > 30 69 BF CE 4A 02 00 00 C0 20 BF CE 4A 02 00 00 
{92} normal block at 0x0000024ACEBF2180, 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 0x0000024ACEBEE430, 16 bytes long.
 Data: <PQ&#191;&#206;J           > 50 51 BF CE 4A 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000024ACEBF5150, 40 bytes long.
 Data: <0&#228;&#190;&#206;J    !&#191;&#206;J   > 30 E4 BE CE 4A 02 00 00 80 21 BF CE 4A 02 00 00 
{69} normal block at 0x0000024ACEBEE520, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024ACEBEE840, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024ACEBEE340, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024ACEBEE2F0, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024ACEBEE2A0, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024ACEBEE3E0, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024ACEBEDF30, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024ACEBEDDA0, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024ACEBEE6B0, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024ACEBEE930, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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