Task 38613713

Name p38_A07_A23_r0_4-QUICO_ATM_OpenFF_p38-2-6-RND8138_0
Workunit 31566151
Created 17 Apr 2026, 0:28:20 UTC
Sent 17 Apr 2026, 0:28:28 UTC
Report deadline 22 Apr 2026, 0:28:28 UTC
Received 17 Apr 2026, 14:32:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651995
Run time 5 hours 31 min 23 sec
CPU time 5 hours 30 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 744.95 MB
Peak swap size 13.04 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:01:15 (38780): wrapper (7.9.26016): starting
11:01:15 (38780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
11:01:16 (38780): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:16 (38780): 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:\Boinc\004\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:\Boinc\004\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
16:32:01 (38780): C:/Windows/system32/cmd.exe exited; CPU time 19815.406250
16:32:01 (38780): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 626654045 bytes.
Dumping objects ->
{3835538} normal block at 0x000002484FE94C00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x0000024851BE41C0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x0000024851BE3E60, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835505} normal block at 0x0000024851BE3F20, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x0000024851BE4D60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000002484FE94880, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000002484FEEA9F0, 140 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) : {3835449} normal block at 0x000002484FE8D040, 8 bytes long.
 Data: <  &#145;QH   > 00 00 91 51 48 02 00 00 
{3834673} normal block at 0x000002484FEEB960, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002484FE8D0E0, 8 bytes long.
 Data: <&#160;D&#191;QH   > A0 44 BF 51 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002484FE80EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002484FE82560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002484FE95BF0, 16 bytes long.
 Data: <&#216;d&#233;OH           > D8 64 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002484FE95420, 16 bytes long.
 Data: <&#176;d&#233;OH           > B0 64 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002484FE907C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002484FE958D0, 16 bytes long.
 Data: < d&#233;OH           > 88 64 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002484FE95DD0, 16 bytes long.
 Data: <`d&#233;OH           > 60 64 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002484FE95970, 16 bytes long.
 Data: <8d&#233;OH           > 38 64 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002484FE95380, 16 bytes long.
 Data: < d&#233;OH           > 10 64 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002484FE94A40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002484FE95D80, 16 bytes long.
 Data: <  &#232;OH           > 08 06 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002484FE90EE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002484FE95A60, 16 bytes long.
 Data: <&#224; &#232;OH           > E0 05 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002484FE96050, 16 bytes long.
 Data: <&#184; &#232;OH           > B8 05 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002484FE95F60, 16 bytes long.
 Data: <  &#232;OH           > 90 05 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002484FE95330, 16 bytes long.
 Data: <h &#232;OH           > 68 05 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002484FE95650, 16 bytes long.
 Data: <@ &#232;OH           > 40 05 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002484FE95CE0, 16 bytes long.
 Data: <  &#232;OH           > 18 05 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002484FE91300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002484FE95B50, 16 bytes long.
 Data: <&#240; &#232;OH           > F0 04 E8 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002484FE804F0, 320 bytes long.
 Data: <P[&#233;OH     &#233;OH   > 50 5B E9 4F 48 02 00 00 00 13 E9 4F 48 02 00 00 
{268} normal block at 0x000002484FE95F10, 16 bytes long.
 Data: <&#240;c&#233;OH           > F0 63 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002484FE952E0, 16 bytes long.
 Data: <&#200;c&#233;OH           > C8 63 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002484FE90D60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002484FE95A10, 16 bytes long.
 Data: <&#160;c&#233;OH           > A0 63 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002484FE90B80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002484FE95BA0, 16 bytes long.
 Data: <&#232;b&#233;OH           > E8 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002484FE95290, 16 bytes long.
 Data: <&#192;b&#233;OH           > C0 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002484FE95830, 16 bytes long.
 Data: < b&#233;OH           > 98 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002484FE95C90, 16 bytes long.
 Data: <pb&#233;OH           > 70 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002484FE95240, 16 bytes long.
 Data: <Hb&#233;OH           > 48 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002484FE95790, 16 bytes long.
 Data: < b&#233;OH           > 20 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002484FE95740, 16 bytes long.
 Data: < H&#233;OH           > 10 48 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002484FE94810, 40 bytes long.
 Data: <@W&#233;OH    H&#233;OH   > 40 57 E9 4F 48 02 00 00 80 48 E9 4F 48 02 00 00 
{254} normal block at 0x000002484FE95C40, 16 bytes long.
 Data: < b&#233;OH           > 00 62 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002484FE951F0, 16 bytes long.
 Data: <&#216;a&#233;OH           > D8 61 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002484FE905E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002484FE95EC0, 16 bytes long.
 Data: <&#176;a&#233;OH           > B0 61 E9 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002484FE961B0, 992 bytes long.
 Data: <&#192;^&#233;OH   &#224; &#233;OH   > C0 5E E9 4F 48 02 00 00 E0 05 E9 4F 48 02 00 00 
{86} normal block at 0x000002484FE90760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002484FE8CFF0, 16 bytes long.
 Data: <0&#197;&#231;OH           > 30 C5 E7 4F 48 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002484FE7C530, 40 bytes long.
 Data: <&#240;&#207;&#232;OH   ` &#233;OH   > F0 CF E8 4F 48 02 00 00 60 07 E9 4F 48 02 00 00 
{63} normal block at 0x000002484FE8DB30, 16 bytes long.
 Data: < &#234; &#148;&#247;           > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002484FE8D400, 16 bytes long.
 Data: <@&#233; &#148;&#247;           > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002484FE8D9F0, 16 bytes long.
 Data: <&#248;W &#148;&#247;           > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002484FE8D5E0, 16 bytes long.
 Data: <&#216;W &#148;&#247;           > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002484FE8D090, 16 bytes long.
 Data: <P  &#148;&#247;           > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002484FE8D860, 16 bytes long.
 Data: <0  &#148;&#247;           > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002484FE8DE50, 16 bytes long.
 Data: <&#224;  &#148;&#247;           > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002484FE8D590, 16 bytes long.
 Data: <   &#148;&#247;           > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002484FE8D900, 16 bytes long.
 Data: <p  &#148;&#247;           > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002484FE8D8B0, 16 bytes long.
 Data: < &#192; &#148;&#247;           > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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