Task 38608057

Name p38_A12_A33_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND9635_0
Workunit 31561476
Created 14 Apr 2026, 15:06:08 UTC
Sent 14 Apr 2026, 15:30:26 UTC
Report deadline 19 Apr 2026, 15:30:26 UTC
Received 15 Apr 2026, 1:01:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 9 hours 30 min 46 sec
CPU time 8 hours 35 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.98 MB
Peak swap size 19.00 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:31:06 (13164): wrapper (7.9.26016): starting
17:31:06 (13164): 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
17:31:07 (13164): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:31:07 (13164): 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
03:01:10 (13164): C:/Windows/system32/cmd.exe exited; CPU time 30914.937500
03:01:10 (13164): 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: 191936441 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000056D2B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000000000514BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000000000514AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000000000514770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000000000514A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x00000000026B3300, 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) : {3835114} normal block at 0x000000000050D820, 8 bytes long.
 Data: <  G     > 00 00 47 00 00 00 00 00 
{3833953} normal block at 0x000000000050D4B0, 8 bytes long.
 Data: <&#160;&#213;O     > A0 D5 4F 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000501110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000501C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000000005159C0, 16 bytes long.
 Data: <8dQ             > 38 64 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000515830, 16 bytes long.
 Data: < dQ             > 10 64 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000511160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000000005157E0, 16 bytes long.
 Data: <&#232;cQ             > E8 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005154C0, 16 bytes long.
 Data: <&#192;cQ             > C0 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000516050, 16 bytes long.
 Data: < cQ             > 98 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005158D0, 16 bytes long.
 Data: <pcQ             > 70 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005147E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000000000515EC0, 16 bytes long.
 Data: <&#216; P             > D8 05 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000511460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000000000515880, 16 bytes long.
 Data: <&#176; P             > B0 05 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000515CE0, 16 bytes long.
 Data: <  P             > 88 05 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000516000, 16 bytes long.
 Data: <` P             > 60 05 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005152E0, 16 bytes long.
 Data: <8 P             > 38 05 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005160A0, 16 bytes long.
 Data: <  P             > 10 05 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000515790, 16 bytes long.
 Data: <&#232; P             > E8 04 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000510AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000000000515C90, 16 bytes long.
 Data: <&#192; P             > C0 04 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005004C0, 320 bytes long.
 Data: < \Q     &#160; Q     > 90 5C 51 00 00 00 00 00 A0 0A 51 00 00 00 00 00 
{272} normal block at 0x0000000000515C40, 16 bytes long.
 Data: <PcQ             > 50 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000515470, 16 bytes long.
 Data: <(cQ             > 28 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000510920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000000000515970, 16 bytes long.
 Data: < cQ             > 00 63 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000510B00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000000000515740, 16 bytes long.
 Data: <HbQ             > 48 62 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000515420, 16 bytes long.
 Data: < bQ             > 20 62 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005153D0, 16 bytes long.
 Data: <&#248;aQ             > F8 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005156F0, 16 bytes long.
 Data: <&#208;aQ             > D0 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000515A60, 16 bytes long.
 Data: <&#168;aQ             > A8 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005156A0, 16 bytes long.
 Data: < aQ             > 80 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000515AB0, 16 bytes long.
 Data: <@EQ             > 40 45 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000514540, 40 bytes long.
 Data: <&#176;ZQ      3k     > B0 5A 51 00 00 00 00 00 00 33 6B 02 00 00 00 00 
{258} normal block at 0x0000000000515380, 16 bytes long.
 Data: <`aQ             > 60 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000515650, 16 bytes long.
 Data: <8aQ             > 38 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000510FE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000000000515510, 16 bytes long.
 Data: < aQ             > 10 61 51 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000516110, 992 bytes long.
 Data: < UQ     &#224; Q     > 10 55 51 00 00 00 00 00 E0 0F 51 00 00 00 00 00 
{90} normal block at 0x00000000005114C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000000000050D7D0, 16 bytes long.
 Data: <&#224;&#218;O             > E0 DA 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000000004FDAE0, 40 bytes long.
 Data: <&#208;&#215;P     &#192; Q     > D0 D7 50 00 00 00 00 00 C0 14 51 00 00 00 00 00 
{67} normal block at 0x000000000050D690, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000050D5F0, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000050D960, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000050D780, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000050D500, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000050DCD0, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000050D910, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000050D5A0, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000050CF10, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000050CEC0, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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