Task 38624721

Name PTP1B_A10_A21_r0_2-QUICO_ATM_OpenFF23_NAGL_PTP1B-0-6-RND4732_0
Workunit 31575068
Created 23 Apr 2026, 8:29:16 UTC
Sent 23 Apr 2026, 8:29:29 UTC
Report deadline 28 Apr 2026, 8:29:29 UTC
Received 23 Apr 2026, 14:48:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 6 hours 18 min 5 sec
CPU time 5 hours 34 min 49 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 637.83 MB
Peak swap size 12.87 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:30:21 (13228): wrapper (7.9.26016): starting
01:30:21 (13228): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
01:30:23 (13228): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:30:23 (13228): 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\0\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\0\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
07:47:37 (13228): C:/Windows/system32/cmd.exe exited; CPU time 20089.515625
07:47:37 (13228): 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: 291905147 bytes.
Dumping objects ->
{3835316} normal block at 0x00000276905F7360, 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 0x00000276905F7210, 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 0x00000276905F71A0, 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 0x00000276905F6D40, 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 0x00000276905F72F0, 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 0x000002769241B8B0, 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 0x00000276924308D0, 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 0x00000276905ED350, 8 bytes long.
 Data: <  &#191; v   > 00 00 BF 90 76 02 00 00 
{3834576} normal block at 0x0000027692430400, 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 0x00000276905EDDA0, 8 bytes long.
 Data: <@&#216;] v   > 40 D8 5D 90 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000276905E0EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000276905E1CA0, 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 0x00000276905F79B0, 16 bytes long.
 Data: <8 _ v           > 38 88 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000276905F7780, 16 bytes long.
 Data: <  _ v           > 10 88 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000276905F15C0, 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 0x00000276905F7F00, 16 bytes long.
 Data: <&#232;&#135;_ v           > E8 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000276905F7870, 16 bytes long.
 Data: <&#192;&#135;_ v           > C0 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000276905F7730, 16 bytes long.
 Data: < &#135;_ v           > 98 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000276905F82C0, 16 bytes long.
 Data: <p&#135;_ v           > 70 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000276905F7130, 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 0x00000276905F7960, 16 bytes long.
 Data: <&#168;&#243;] v           > A8 F3 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000276905F0E40, 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 0x00000276905F7EB0, 16 bytes long.
 Data: < &#243;] v           > 80 F3 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000276905F8270, 16 bytes long.
 Data: <X&#243;] v           > 58 F3 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000276905F84A0, 16 bytes long.
 Data: <0&#243;] v           > 30 F3 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000276905F7690, 16 bytes long.
 Data: < &#243;] v           > 08 F3 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000276905F8400, 16 bytes long.
 Data: <&#224;&#242;] v           > E0 F2 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000276905F76E0, 16 bytes long.
 Data: <&#184;&#242;] v           > B8 F2 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000276905F0C60, 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 0x00000276905F7E60, 16 bytes long.
 Data: < &#242;] v           > 90 F2 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000276905DF290, 320 bytes long.
 Data: <`~_ v   ` _ v   > 60 7E 5F 90 76 02 00 00 60 0C 5F 90 76 02 00 00 
{275} normal block at 0x00000276905F75F0, 16 bytes long.
 Data: <P&#135;_ v           > 50 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000276905F7D70, 16 bytes long.
 Data: <(&#135;_ v           > 28 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000276905F1740, 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 0x00000276905F7550, 16 bytes long.
 Data: < &#135;_ v           > 00 87 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000276905F1B00, 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 0x00000276905F80E0, 16 bytes long.
 Data: <H&#134;_ v           > 48 86 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000276905F7640, 16 bytes long.
 Data: < &#134;_ v           > 20 86 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000276905F8360, 16 bytes long.
 Data: <&#248;&#133;_ v           > F8 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000276905F8090, 16 bytes long.
 Data: <&#208;&#133;_ v           > D0 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000276905F78C0, 16 bytes long.
 Data: <&#168;&#133;_ v           > A8 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000276905F77D0, 16 bytes long.
 Data: < &#133;_ v           > 80 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000276905F7C80, 16 bytes long.
 Data: < o_ v           > 00 6F 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000276905F6F00, 40 bytes long.
 Data: < |_ v   &#176;&#184;A&#146;v   > 80 7C 5F 90 76 02 00 00 B0 B8 41 92 76 02 00 00 
{261} normal block at 0x00000276905F8450, 16 bytes long.
 Data: <`&#133;_ v           > 60 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000276905F7CD0, 16 bytes long.
 Data: <8&#133;_ v           > 38 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000276905F19E0, 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 0x00000276905F7BE0, 16 bytes long.
 Data: < &#133;_ v           > 10 85 5F 90 76 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000276905F8510, 992 bytes long.
 Data: <&#224;{_ v   &#224; _ v   > E0 7B 5F 90 76 02 00 00 E0 19 5F 90 76 02 00 00 
{93} normal block at 0x00000276905F14A0, 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 0x00000276905EDC10, 16 bytes long.
 Data: <0&#230;] v           > 30 E6 5D 90 76 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000276905DE630, 40 bytes long.
 Data: < &#220;^ v   &#160; _ v   > 10 DC 5E 90 76 02 00 00 A0 14 5F 90 76 02 00 00 
{70} normal block at 0x00000276905ED620, 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 0x00000276905ED3F0, 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 0x00000276905EDCB0, 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 0x00000276905ED260, 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 0x00000276905EDE40, 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 0x00000276905ED850, 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 0x00000276905ED4E0, 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 0x00000276905EDE90, 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 0x00000276905EE110, 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 0x00000276905ED670, 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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