Task 38636427

Name p38_3_A04_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-0-6-RND4450_1
Workunit 31583371
Created 29 Apr 2026, 4:51:38 UTC
Sent 29 Apr 2026, 4:51:54 UTC
Report deadline 4 May 2026, 4:51:54 UTC
Received 30 Apr 2026, 20:48:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652211
Run time 8 hours 42 min 52 sec
CPU time 6 hours 58 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,133.71 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.73 MB
Peak swap size 11.43 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:44:16 (33496): wrapper (7.9.26016): starting
12:45:01 (33496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
12:45:09 (33496): Library/usr/bin/tar.exe exited; CPU time 0.140625
12:45:09 (33496): 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\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:\Boinc\004\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
22:47:35 (33496): C:/Windows/system32/cmd.exe exited; CPU time 25124.890625
22:47:35 (33496): 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: 725755953 bytes.
Dumping objects ->
{3835217} normal block at 0x00000293465015D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835206} normal block at 0x00000293466423D0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835195} normal block at 0x0000029346642910, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835184} normal block at 0x00000293466430F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835173} normal block at 0x0000029346642D90, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835142} normal block at 0x00000293465007D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835131} normal block at 0x00000293448AD820, 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) : {3835127} normal block at 0x0000029344858D10, 8 bytes long.
 Data: <  &#130;D&#147;   > 00 00 82 44 93 02 00 00 
{3834530} normal block at 0x00000293448AE6C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000029344858B30, 8 bytes long.
 Data: < cdF&#147;   > 10 63 64 46 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029344863010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002934484E530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000029344864050, 16 bytes long.
 Data: <8S&#134;D&#147;           > 38 53 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029344864910, 16 bytes long.
 Data: < S&#134;D&#147;           > 10 53 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002934485E5A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000029344864E10, 16 bytes long.
 Data: <&#232;R&#134;D&#147;           > E8 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000293448642D0, 16 bytes long.
 Data: <&#192;R&#134;D&#147;           > C0 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029344864550, 16 bytes long.
 Data: < R&#134;D&#147;           > 98 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000293448641E0, 16 bytes long.
 Data: <pR&#134;D&#147;           > 70 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002934485CFB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000293448648C0, 16 bytes long.
 Data: <&#168; &#134;D&#147;           > A8 08 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002934485E9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000029344864F50, 16 bytes long.
 Data: <  &#134;D&#147;           > 80 08 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029344864500, 16 bytes long.
 Data: <X &#134;D&#147;           > 58 08 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029344864870, 16 bytes long.
 Data: <0 &#134;D&#147;           > 30 08 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029344864820, 16 bytes long.
 Data: <  &#134;D&#147;           > 08 08 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029344864280, 16 bytes long.
 Data: <&#224; &#134;D&#147;           > E0 07 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000293448646E0, 16 bytes long.
 Data: <&#184; &#134;D&#147;           > B8 07 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002934485EBA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000029344864BE0, 16 bytes long.
 Data: <  &#134;D&#147;           > 90 07 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029344860790, 320 bytes long.
 Data: <&#224;K&#134;D&#147;   &#160;&#235;&#133;D&#147;   > E0 4B 86 44 93 02 00 00 A0 EB 85 44 93 02 00 00 
{270} normal block at 0x0000029344864690, 16 bytes long.
 Data: <PR&#134;D&#147;           > 50 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029344864D20, 16 bytes long.
 Data: <(R&#134;D&#147;           > 28 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002934485EC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000293448647D0, 16 bytes long.
 Data: < R&#134;D&#147;           > 00 52 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002934485E540, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000293448649B0, 16 bytes long.
 Data: <HQ&#134;D&#147;           > 48 51 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029344864EB0, 16 bytes long.
 Data: < Q&#134;D&#147;           > 20 51 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029344864640, 16 bytes long.
 Data: <&#248;P&#134;D&#147;           > F8 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029344864370, 16 bytes long.
 Data: <&#208;P&#134;D&#147;           > D0 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029344864B40, 16 bytes long.
 Data: <&#168;P&#134;D&#147;           > A8 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000293448640A0, 16 bytes long.
 Data: < P&#134;D&#147;           > 80 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029344864CD0, 16 bytes long.
 Data: < &#208;&#133;D&#147;           > 20 D0 85 44 93 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002934485D020, 40 bytes long.
 Data: <&#208;L&#134;D&#147;   &#208; PF&#147;   > D0 4C 86 44 93 02 00 00 D0 07 50 46 93 02 00 00 
{256} normal block at 0x0000029344864190, 16 bytes long.
 Data: <`P&#134;D&#147;           > 60 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029344864FA0, 16 bytes long.
 Data: <8P&#134;D&#147;           > 38 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002934485E240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000029344864780, 16 bytes long.
 Data: < P&#134;D&#147;           > 10 50 86 44 93 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029344865010, 992 bytes long.
 Data: < G&#134;D&#147;   @&#226;&#133;D&#147;   > 80 47 86 44 93 02 00 00 40 E2 85 44 93 02 00 00 
{88} normal block at 0x000002934485ED20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000029344858CC0, 16 bytes long.
 Data: <&#160;&#211;&#133;D&#147;           > A0 D3 85 44 93 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002934485D3A0, 40 bytes long.
 Data: <&#192;&#140;&#133;D&#147;    &#237;&#133;D&#147;   > C0 8C 85 44 93 02 00 00 20 ED 85 44 93 02 00 00 
{65} normal block at 0x0000029344858860, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029344858810, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000293448584A0, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029344858720, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029344858A90, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000293448585E0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029344858590, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000293448589F0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029344858400, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029344858900, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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