Task 38614267

Name MCL1_A07_A31_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND9531_1
Workunit 31561785
Created 17 Apr 2026, 12:07:20 UTC
Sent 17 Apr 2026, 12:07:24 UTC
Report deadline 22 Apr 2026, 12:07:24 UTC
Received 17 Apr 2026, 17:36:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 5 hours 27 min 56 sec
CPU time 4 hours 55 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 520.18 MB
Peak swap size 12.70 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:08:33 (3532): wrapper (7.9.26016): starting
05:08:33 (3532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
05:08:36 (3532): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:08:36 (3532): 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
10:35:28 (3532): C:/Windows/system32/cmd.exe exited; CPU time 17701.734375
10:35:28 (3532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 258346185 bytes.
Dumping objects ->
{3835316} normal block at 0x000001E92DAD5330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x000001E92DAD5250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001E92DAD5170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x000001E92DAD5100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001E92DAD5090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000001E92F877DE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001E92F88EE10, 102 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) : {3835227} normal block at 0x000001E92DACDCC0, 8 bytes long.
 Data: <  &#250;-&#233;   > 00 00 FA 2D E9 01 00 00 
{3834576} normal block at 0x000001E92F88F0D0, 102 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 0x000001E92DACDA90, 8 bytes long.
 Data: <@J /&#233;   > 40 4A 8D 2F E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E92DAC0A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E92DAC1C90, 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 0x000001E92DAD5B20, 16 bytes long.
 Data: < k&#173;-&#233;           > 88 6B AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E92DAD67A0, 16 bytes long.
 Data: <`k&#173;-&#233;           > 60 6B AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E92DAD1040, 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 0x000001E92DAD6070, 16 bytes long.
 Data: <8k&#173;-&#233;           > 38 6B AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E92DAD5D50, 16 bytes long.
 Data: < k&#173;-&#233;           > 10 6B AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E92DAD5A80, 16 bytes long.
 Data: <&#232;j&#173;-&#233;           > E8 6A AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E92DAD6750, 16 bytes long.
 Data: <&#192;j&#173;-&#233;           > C0 6A AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E92DAD5560, 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 0x000001E92DAD5DF0, 16 bytes long.
 Data: < &#243;&#171;-&#233;           > 08 F3 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E92DAD0E00, 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 0x000001E92DAD5D00, 16 bytes long.
 Data: <&#224;&#242;&#171;-&#233;           > E0 F2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E92DAD60C0, 16 bytes long.
 Data: <&#184;&#242;&#171;-&#233;           > B8 F2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E92DAD5940, 16 bytes long.
 Data: < &#242;&#171;-&#233;           > 90 F2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E92DAD58F0, 16 bytes long.
 Data: <h&#242;&#171;-&#233;           > 68 F2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E92DAD6480, 16 bytes long.
 Data: <@&#242;&#171;-&#233;           > 40 F2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E92DAD5C60, 16 bytes long.
 Data: < &#242;&#171;-&#233;           > 18 F2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E92DAD0F80, 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 0x000001E92DAD6430, 16 bytes long.
 Data: <&#240;&#241;&#171;-&#233;           > F0 F1 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E92DABF1F0, 320 bytes long.
 Data: <0d&#173;-&#233;     &#173;-&#233;   > 30 64 AD 2D E9 01 00 00 80 0F AD 2D E9 01 00 00 
{275} normal block at 0x000001E92DAD6570, 16 bytes long.
 Data: <&#160;j&#173;-&#233;           > A0 6A AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E92DAD6200, 16 bytes long.
 Data: <xj&#173;-&#233;           > 78 6A AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E92DAD1A00, 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 0x000001E92DAD5C10, 16 bytes long.
 Data: <Pj&#173;-&#233;           > 50 6A AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E92DAD1AC0, 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 0x000001E92DAD63E0, 16 bytes long.
 Data: < i&#173;-&#233;           > 98 69 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E92DAD6390, 16 bytes long.
 Data: <pi&#173;-&#233;           > 70 69 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E92DAD61B0, 16 bytes long.
 Data: <Hi&#173;-&#233;           > 48 69 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E92DAD5FD0, 16 bytes long.
 Data: < i&#173;-&#233;           > 20 69 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E92DAD6340, 16 bytes long.
 Data: <&#248;h&#173;-&#233;           > F8 68 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E92DAD5CB0, 16 bytes long.
 Data: <&#208;h&#173;-&#233;           > D0 68 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E92DAD62A0, 16 bytes long.
 Data: <&#160;S&#173;-&#233;           > A0 53 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E92DAD53A0, 40 bytes long.
 Data: <&#160;b&#173;-&#233;   &#224;}&#135;/&#233;   > A0 62 AD 2D E9 01 00 00 E0 7D 87 2F E9 01 00 00 
{261} normal block at 0x000001E92DAD5F30, 16 bytes long.
 Data: <&#176;h&#173;-&#233;           > B0 68 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E92DAD59E0, 16 bytes long.
 Data: < h&#173;-&#233;           > 88 68 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E92DAD16A0, 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 0x000001E92DAD5F80, 16 bytes long.
 Data: <`h&#173;-&#233;           > 60 68 AD 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E92DAD6860, 992 bytes long.
 Data: < _&#173;-&#233;   &#160; &#173;-&#233;   > 80 5F AD 2D E9 01 00 00 A0 16 AD 2D E9 01 00 00 
{93} normal block at 0x000001E92DAD0F20, 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 0x000001E92DACDA40, 16 bytes long.
 Data: <0&#194;&#171;-&#233;           > 30 C2 AB 2D E9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E92DABC230, 40 bytes long.
 Data: <@&#218;&#172;-&#233;     &#173;-&#233;   > 40 DA AC 2D E9 01 00 00 20 0F AD 2D E9 01 00 00 
{70} normal block at 0x000001E92DACDC70, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E92DACD360, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E92DACDE50, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E92DACD680, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E92DACD450, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E92DACD4F0, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E92DACD9A0, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E92DACD5E0, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E92DACD270, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E92DACDBD0, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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