Task 38644437

Name shp2_A20_A03_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND3990_1
Workunit 31590022
Created 8 May 2026, 16:35:45 UTC
Sent 8 May 2026, 16:35:49 UTC
Report deadline 13 May 2026, 16:35:49 UTC
Received 9 May 2026, 5:12:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 18 min 27 sec
CPU time 6 hours 18 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 936.35 MB
Peak swap size 13.28 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:04:07 (28376): wrapper (7.9.26016): starting
01:04:07 (28376): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
01:04:09 (28376): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:04:09 (28376): 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\1\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\1\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
07:11:42 (28376): C:/Windows/system32/cmd.exe exited; CPU time 22707.171875
07:11:42 (28376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 336932645 bytes.
Dumping objects ->
{3835250} normal block at 0x0000015A99BC0D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000015A99BC0D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000015A99BC13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000015A99BC1100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000015A99BC14F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000015A99C6B3C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x0000015A98076EA0, 8 bytes long.
 Data: <    Z   > 00 00 02 98 5A 01 00 00 
{3833957} normal block at 0x0000015A98076E50, 8 bytes long.
 Data: <&#240;&#234;&#188; Z   > F0 EA BC 99 5A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000015A980815C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015A98082500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000015A98082A60, 16 bytes long.
 Data: <&#232;<  Z           > E8 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015A980834B0, 16 bytes long.
 Data: <&#192;<  Z           > C0 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000015A9807DB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000015A98082A10, 16 bytes long.
 Data: < <  Z           > 98 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015A980829C0, 16 bytes long.
 Data: <p<  Z           > 70 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015A98082650, 16 bytes long.
 Data: <H<  Z           > 48 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015A98083460, 16 bytes long.
 Data: < <  Z           > 20 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015A9807BC80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000015A98082EC0, 16 bytes long.
 Data: < $  Z           > 98 24 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015A9807D650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000015A98082970, 16 bytes long.
 Data: <p$  Z           > 70 24 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015A98082790, 16 bytes long.
 Data: <H$  Z           > 48 24 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015A98082E70, 16 bytes long.
 Data: < $  Z           > 20 24 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015A980833C0, 16 bytes long.
 Data: <&#248;#  Z           > F8 23 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015A98082E20, 16 bytes long.
 Data: <&#208;#  Z           > D0 23 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015A98082D30, 16 bytes long.
 Data: <&#168;#  Z           > A8 23 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015A9807CFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000015A980830A0, 16 bytes long.
 Data: < #  Z           > 80 23 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015A98082380, 320 bytes long.
 Data: <&#160;0  Z   &#240;&#207;  Z   > A0 30 08 98 5A 01 00 00 F0 CF 07 98 5A 01 00 00 
{274} normal block at 0x0000015A98082DD0, 16 bytes long.
 Data: < <  Z           > 00 3C 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015A98082C90, 16 bytes long.
 Data: <&#216;;  Z           > D8 3B 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015A9807D8F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000015A98082B50, 16 bytes long.
 Data: <&#176;;  Z           > B0 3B 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015A9807DB90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000015A98083410, 16 bytes long.
 Data: <&#248;:  Z           > F8 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015A98083140, 16 bytes long.
 Data: <&#208;:  Z           > D0 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015A98083000, 16 bytes long.
 Data: <&#168;:  Z           > A8 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015A98082C40, 16 bytes long.
 Data: < :  Z           > 80 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015A980832D0, 16 bytes long.
 Data: <X:  Z           > 58 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015A98082AB0, 16 bytes long.
 Data: <0:  Z           > 30 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015A98082FB0, 16 bytes long.
 Data: <&#176;&#183;  Z           > B0 B7 07 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015A9807B7B0, 40 bytes long.
 Data: <&#176;/  Z   &#192;&#179;&#198; Z   > B0 2F 08 98 5A 01 00 00 C0 B3 C6 99 5A 01 00 00 
{260} normal block at 0x0000015A980831E0, 16 bytes long.
 Data: < :  Z           > 10 3A 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015A980826F0, 16 bytes long.
 Data: <&#232;9  Z           > E8 39 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000015A9807DD70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000015A98082BF0, 16 bytes long.
 Data: <&#192;9  Z           > C0 39 08 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015A980839C0, 992 bytes long.
 Data: <&#240;+  Z   p&#221;  Z   > F0 2B 08 98 5A 01 00 00 70 DD 07 98 5A 01 00 00 
{92} normal block at 0x0000015A9807DCB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000015A98076FE0, 16 bytes long.
 Data: <p&#185;  Z           > 70 B9 07 98 5A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000015A9807B970, 40 bytes long.
 Data: <&#224;o  Z   &#176;&#220;  Z   > E0 6F 07 98 5A 01 00 00 B0 DC 07 98 5A 01 00 00 
{69} normal block at 0x0000015A98076E00, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015A98076D60, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015A98076D10, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015A98077120, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015A98076950, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015A98076C70, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015A98076F90, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015A98077170, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015A98077490, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015A980776C0, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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