Task 38610535

Name hif2a_A37_A07_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND6988_0
Workunit 31563421
Created 15 Apr 2026, 10:53:17 UTC
Sent 15 Apr 2026, 10:53:23 UTC
Report deadline 20 Apr 2026, 10:53:23 UTC
Received 16 Apr 2026, 5:02:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 3 hours 34 min 9 sec
CPU time 3 hours 34 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 477.04 MB
Peak swap size 12.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:06:08 (35752): wrapper (7.9.26016): starting
03:06:08 (35752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
03:06:09 (35752): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:06:09 (35752): 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\005\slots\4\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\005\slots\4\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
07:00:52 (35752): C:/Windows/system32/cmd.exe exited; CPU time 12849.937500
07:00:52 (35752): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 430455509 bytes.
Dumping objects ->
{3835557} normal block at 0x0000020A41DE46F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x0000020A43BC5C60, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x0000020A43BC5540, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x0000020A43BC57E0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x0000020A43BC5060, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x0000020A41DE4BC0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x0000020A41E49C30, 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) : {3835468} normal block at 0x0000020A41DDDE20, 8 bytes long.
 Data: <  ,B    > 00 00 2C 42 0A 02 00 00 
{3834691} normal block at 0x0000020A41E4A2B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000020A41DDDB50, 8 bytes long.
 Data: <&#240;&&#192;C    > F0 26 C0 43 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020A41DD0B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020A41DD2620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000020A41DE5D50, 16 bytes long.
 Data: <&#232;e&#222;A            > E8 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020A41DE5350, 16 bytes long.
 Data: <&#192;e&#222;A            > C0 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020A41DE1250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000020A41DE5C60, 16 bytes long.
 Data: < e&#222;A            > 98 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A41DE60C0, 16 bytes long.
 Data: <pe&#222;A            > 70 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020A41DE6070, 16 bytes long.
 Data: <He&#222;A            > 48 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020A41DE5300, 16 bytes long.
 Data: < e&#222;A            > 20 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A41DE4920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000020A41DE5F80, 16 bytes long.
 Data: <X &#221;A            > 58 07 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A41DE0B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000020A41DE5490, 16 bytes long.
 Data: <0 &#221;A            > 30 07 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020A41DE5710, 16 bytes long.
 Data: <  &#221;A            > 08 07 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020A41DE5530, 16 bytes long.
 Data: <&#224; &#221;A            > E0 06 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A41DE59E0, 16 bytes long.
 Data: <&#184; &#221;A            > B8 06 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A41DE5FD0, 16 bytes long.
 Data: <  &#221;A            > 90 06 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A41DE5AD0, 16 bytes long.
 Data: <h &#221;A            > 68 06 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A41DE13D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000020A41DE61B0, 16 bytes long.
 Data: <@ &#221;A            > 40 06 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A41DD0640, 320 bytes long.
 Data: <&#176;a&#222;A    &#208; &#222;A    > B0 61 DE 41 0A 02 00 00 D0 13 DE 41 0A 02 00 00 
{277} normal block at 0x0000020A41DE58A0, 16 bytes long.
 Data: < e&#222;A            > 00 65 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A41DE5A80, 16 bytes long.
 Data: <&#216;d&#222;A            > D8 64 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020A41DE09B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000020A41DE5A30, 16 bytes long.
 Data: <&#176;d&#222;A            > B0 64 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A41DE11F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000020A41DE55D0, 16 bytes long.
 Data: <&#248;c&#222;A            > F8 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020A41DE5440, 16 bytes long.
 Data: <&#208;c&#222;A            > D0 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020A41DE5BC0, 16 bytes long.
 Data: <&#168;c&#222;A            > A8 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020A41DE5D00, 16 bytes long.
 Data: < c&#222;A            > 80 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A41DE6160, 16 bytes long.
 Data: <Xc&#222;A            > 58 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A41DE5620, 16 bytes long.
 Data: <0c&#222;A            > 30 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A41DE57B0, 16 bytes long.
 Data: < J&#222;A            > 00 4A DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020A41DE4A00, 40 bytes long.
 Data: <&#176;W&#222;A    &#192;K&#222;A    > B0 57 DE 41 0A 02 00 00 C0 4B DE 41 0A 02 00 00 
{263} normal block at 0x0000020A41DE53A0, 16 bytes long.
 Data: < c&#222;A            > 10 63 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A41DE5B70, 16 bytes long.
 Data: <&#232;b&#222;A            > E8 62 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020A41DE0830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000020A41DE6250, 16 bytes long.
 Data: <&#192;b&#222;A            > C0 62 DE 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A41DE62C0, 992 bytes long.
 Data: <Pb&#222;A    0 &#222;A    > 50 62 DE 41 0A 02 00 00 30 08 DE 41 0A 02 00 00 
{95} normal block at 0x0000020A41DE0DD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000020A41DDDB00, 16 bytes long.
 Data: <@ &#221;A            > 40 03 DD 41 0A 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000020A41DD0340, 40 bytes long.
 Data: < &#219;&#221;A    &#208; &#222;A    > 00 DB DD 41 0A 02 00 00 D0 0D DE 41 0A 02 00 00 
{72} normal block at 0x0000020A41DDD100, 16 bytes long.
 Data: < &#234;&#226;`&#247;           > 80 EA E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020A41DDD830, 16 bytes long.
 Data: <@&#233;&#226;`&#247;           > 40 E9 E2 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020A41DDD970, 16 bytes long.
 Data: <&#248;W&#223;`&#247;           > F8 57 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020A41DDDAB0, 16 bytes long.
 Data: <&#216;W&#223;`&#247;           > D8 57 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A41DDDA10, 16 bytes long.
 Data: <P &#223;`&#247;           > 50 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A41DDD560, 16 bytes long.
 Data: <0 &#223;`&#247;           > 30 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A41DDD880, 16 bytes long.
 Data: <&#224; &#223;`&#247;           > E0 02 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A41DDD470, 16 bytes long.
 Data: <  &#223;`&#247;           > 10 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A41DDDBF0, 16 bytes long.
 Data: <p &#223;`&#247;           > 70 04 DF 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A41DDDCE0, 16 bytes long.
 Data: < &#192;&#221;`&#247;           > 18 C0 DD 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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